c5a77c2 Merge pull request #750 from rmcgibbo/patch-3
0fdaebd Update numpy_helper.py
36f7494 Update numpy_helper.py
315f7ac Update numpy_helper.py
d9c89ae Merge pull request #746 from andysim/pybasis
d03040e Make basisset constructor a static core.so function
06820a5 Add missing header to DFOCC
45ed43c Add missing header to ECPInt
b118df3 Remove pybind from Libmints
eec3fd6 Merge pull request #736 from dgasmith/libxc_ends
b6612a6 Merge branch 'master' into libxc_ends
ad7ac65 Merge pull request #739 from rmcgibbo/patch-1
9c65dd3 Merge pull request #741 from fevangelista/master
fced175 Cleanup: fix last CheMPS2 problems
1470b01 Cleanup: Disallow << to outfile, use outfile->stream()
064814b SCF: Fixes singlet UHF/CUHF issue, closes #738
60c0277 Cleanup: Adds char* writter to the outfile object
8a02d40 Adds a few more headers for addon interfaces
cfa4293 Cleanup: Header and more EXTERN expansion
ab083e6 Cleanup: EXTERN super hack by binding to core object
b44482b Cleanup: Minor %zu changes
4388a57 Cleanup: unsigned long -> size_t
84ab434 Cleanup: Fixes up process headers and format
b9995bf Cleanup: Prevents many outfile instances from being built
3dcd5ab Cleanup: Small header fixup pass for compilation
3dece38 Cleanup: ULI -> size_t
bd9b136 Cleanup: unsigned int -> size_t conversion
495d888 Cleanup: unsigned long int -> size_t
e24cc48 Cleanup: removed BIGINT in favor of size_t
ae97357 Cleanup: Removes pybind11 from the Molecule class
2ff9025 Cleanup: Fixes up new Matrix.from_list setting for driver
8597d6a Cleanup: Fixes up plugin template after pybind changes
c511691 Cleanup: Replaces Matrix.set(list) with from_list on the matrix object
ed3ceca Cleanup: Pulls pybind11 out to effectively just the export functions
a50048e Cleanup: Reworks NumPy interface
b6f9554 Cleanup: Fixes shared_ptr inheritance error in liboptions
9a52fa4 fixup: weird template issue
a09bba3 Cleanup: Removes pybind11 from matrix and vector classes
ee14952 Cleanup: Adds cmath to several libraries after unlinking
070f627 Cleanup: Remove libparallel folder, shifts to libpsi4util
13051c1 Cleanup: Removes unused psi4util functions
d12eae2 Cleanup: libpsi4util headers
0e99b9c run_psi: Prevents a foolish plugin option combination
6bb8bab Cleanup: updates plugin headers
d099f4e Add missing headers, increase print buffer
09eabfd Cleanup: Finishes out header cleanup
f0ba113 Cleanup: Halfway mark on header cleanup
afb909a Cleanup: Rewrite PsiOutStream to not use templates
7073796 Cleanup: Fixes previous compile errors
be233dd Cleanup: outfile->printf is now much faster
f0cbb22 Cleanup: LibParallel classes
5eb620b Cleanup: Removed unused IWL functions
d2ce145 Cleanup: Removes libciomr ddot
e96120b Cleanup: Removes libciomr-mmult
7316742 Cleanup: Removes unused matrix and vector functions
4ea9514 Cleanup: Minor cleanup pass to Molecule header
b1d70ce Mints: allows access to lowercase variables
3251cb0 Mints: Cleans up the Wavefunction object
0ec1387 Merge pull request #745 from tsexton/citePBE0
4b605c3 Merge pull request #730 from loriab/p4c4
deb1788 Updated citation and description for PBE0
8b5f365 Fix up basis processing for Cfour after psi4/psi4#734
62eefad Add throw if SOMCSCF object is not allocated.
2492e09 cfour: Checks if key in module w/o try/except. Still costs 5s for 60k calls, but better than 80s.
d11dcc1 cfour: heal driver for cfour interface
da10f78 cfour: heal cfour test cases (mostly)
abd3165 Semicanonicalize only when doing CASSCF. Fix test case.
187663a CASSCF: semicanonicalize docc and virt blocks of Favg.
0735b1e Merge pull request #728 from rmcgibbo/basis
13bc558 Fix possible unsigned subtraction wrap around.
0761a97 Merge pull request #734 from andysim/basisset
e904507 Clarify frozen core vs ECP core
b947bc3 Removed GaussianShell from Python driver
f65edd4 Merge pull request #3 from loriab/basis
07d8166 Merge branch 'basisset' of github.com:andysim/psi4 into basisset
d291167 Make basis set parser allow integer input, with test
34b9cc0 Fix test case pcmsolver-ccsd-pte for new Mg basis
416d5e2 Updates outer orbital basis sets for Li/Be/Na/Mg DTQ5 new pwCV and updated pV by rmcgibbo and Sc-Zn TQ5 pwCV new in #331 by fevangelista
7775f07 Updates outer DTQ5 RI basis sets for Li,Be,Na,Mg added by rmcgibbo
3725973 Moves Na-Mg cc-pwCV5Z and Sc-Zn cc-pwCVXZ TQ5 into partial-basis- files since they don't follow valence + tight
c2ad515 Update BasisSet componsing machinery for case-sensitive filesystem and programmatic rather than text BasisSet diff
c93d029 Fix BasisSet header for Linux
46effec Move ECP inside BasisSet
98c520f Merge pull request #735 from jturney/ambit_interface
e612096 Simplify ShellInfo, update scf-occ test
48764bd Removes files from ambit plugin template
675fea2 Adds ambit helper files to Psi4 proper
3ba9597 Merge pull request #732 from psi-rking/master
541a98f Merge pull request #729 from ashutoshvt/minor_changes
d87fdb0 Converge scf-occ tighter, so test passes
bfdb732 Remove references to basisset_parser.h
3f313c2 indented blocks of code, clarified gauge related options in read_options
9172180 print gauge as length in output for polarizability calculations, removed redundant properties == 'all' lines
6e657e5 suppressed printing in pertbar, added local option debug in ccdensity
240a294 added debug option to all deanti files
e41f10a added debug options for fold.cc ROHF and UHF cases
3da1191 added debug variable to ccdensity params for reproducing energy from densities
5daffe5 made velocity gauge as default in ccresponse
e16a26c Merge pull request #733 from fevangelista/master
6f2a83b Remove C++ parsing machinery
9cb54fc Parse basis set Py side, process in C++
6faa957 Get rid of print info.
16f82c2 added exception
62c9421 changed order of generated finite difference geometries in findif function (one rarely used at this point) and field directions (in property helper function) to be consistently increasing.
0be54cd Add full basis set to tight-cc-pwcv5z.gbs for Na and Mg (not just tight functions) since its not a strict superset of cc-pV5Z
02e5122 Update NOTES
7361c37 Add Li, Be, Na and Mg cc-pwxcxz-ri aux. basis sets (x=d-5) from Hill and Peterson
2e5ad22 Update cc-pv5z-ri for sodium to reoptimized values in Hill and Peterson
ae466b2 Merge pull request #726 from loriab/post1p1
248637a Merge pull request #721 from rmcgibbo/upcast
55ec965 Merge pull request #2 from loriab/upcast
76f1e3e Fix cast-up of custom basis sets reworking for mints3
cddaf24 Update notes
5a025ba Add cc-pwCVXZ tight functions for Li, Be, Na, Mg from Prascher 2010
9bdb228 Update cc-pVXZ bases for Li, Be, Na, Mg w/ Prascher 2010.
623ad64 Merge pull request #725 from fevangelista/apifix
ddc3316 Merge pull request #722 from fevangelista/mcscf_semi
6e9a286 Reuse already defined Slice.
c47cd5c Minor cleanup.
db9536c Remove include command.
f8689a4 Remove class View.
084901f Add Sc-Kr MINAO basis sets
816f4ba Disable threading and forte pytest tests. Document pytest output.
33ec4a3 Reenable scf hessian testing, incl. one in quicktests
b563131 Document the Slice class.
f901558 Remove the View class.
cfe713a Fix bug.
906cb98 Brings forte into endorsed plugin and tested status.
431539e Pass proper compilers to pybind11 (that doesn't compile anythiing). Fixes problem where default detected compilers broken.
a7a7f44 Update plugins to seek psi4 1.1. The 1.0 was b/c CMake versioning not flexible.
fa830a3 Finish conversion of ROHF code. Tests implicit Slice constructor.
cec9968 Add checks to Slices and get/set_block functions for out of bound errors.
57a39c4 Remove view from OrbitalSpace and Writer.
f546596 Remove uses of View.
9299125 Update export_plugins.cc
54eafd8 Comments and code cleanup.
1d5e96e Move semicanonicalization function to C++ and add Matrix/Vector slices.
b7dd4b6 CMakeLists commit.
69be837 Modification to run Psi4API.
979292d Exports options.read_globals and installs OMP config
e39e0ba compiles
1937a4b Export Options.set_read_globals
e82f205 Gets current module from options
25883db Adds mod validation export from liboptions
c61f7e3 Add python interface for get/set/add options.
9262234 First commit.
0b73fc1 Trigger test.
4e2a7db Cleaned up test for semicanonicalization with frozen core/virtual orbs.
3fbc3a5 Update dfcasscf-fzc-sp test.
62d27c1 Avoid orbital naturalization/semicanonicalization for RASSCF. Update tests.
567d193 Diagonalize CI matrix after NO or Semicanonical transformation
aac087f Fix CASSCF molden test (molden1).
2d92f34 Use slices.
effa949 Merge branch 'mcscf_semi' of https://github.com/fevangelista/psi4 into mcscf_semi
2d30a6f Add test of invariance of CASSCF energy after semicanonicalization.
99df0b9 Only rotate rotatable MOs.
9ac8825 Fix issue with xrange and frozen core/virtuals MOs.
6de468b MCSCF: Add orbital semicanonicalization
3961dcb Only rotate rotatable MOs.
21ead93 Fix issue with xrange and frozen core/virtuals MOs.
9635e78 MCSCF: Add orbital semicanonicalization
f189e3c Update python_helpers.py
f5fc25d Add test for upcast between custom basis sets
448e31b Update python_helpers.py
cdc0072 Merge pull request #712 from edeprince3/devdevel_bugs
dc03ecb Merge pull request #718 from ashutoshvt/libtransform
f8a64f5 Merge pull request #715 from edeprince3/cepa_test
d5d6138 integral transform succesfully reads one electron hamiltonian from wavefunction and all test cases should pass
2ed1183 modified integraltransform function signatures in libtransform and detci module (breaks psimrcc test-case)
315647c one electron hamiltomian read from wfn in libtransform (breaks some ci test cases)
661c6b0 Merge pull request #720 from fevangelista/pybind_plugin
b23d3f1 Fix gh-719, inability to project between custom basis sets
d89a286 Expose P::e.options in Python.
77af755 Merge pull request #717 from dgasmith/devdevel_bugs
10e2dba Bug: Fixes repeated calling of detci
8d4f300 Bug: More comprehensive sapt-compare check
17c3931 Bug: Fixes sapt-compare test case
8f12e43 removes set_variable for now.
aa9982b set_variable, not reference_wavefunction_->set_variable
a6f4e76 dumps t1/d1 diagnostics from fnocc ccsd into wave function variables
e6c02e8 adds t1/d1 diagnostics computed in fnocc to psi4 global variables
5497673 adds cmakelists for test cepa4
8c632f4 adds cepa4 test to CMakeLists.txt
994cfd3 adds test case checking lccd against dcft/cepa0, as requested in #714
6044281 Merge pull request #711 from dgasmith/devdevel_bugs
24a2fe5 DOCS: Adds reference wavefunction docs
60e0d58 CC: exports cc diagnostics
9d1564e Merge pull request #698 from dgasmith/libxc
a9e0a6d Make Matrix::pseudoinverse count projected values
4c3cddf XC: More functional setters
8a5b414 SAPT: Fixes SAPT(DFT) after recent LRC changes
7ad95f2 CI: More psi4.test()/LibXC fixes
336d98e CI: Fixes up psi4.test() for LibXC branch
015a906 XC: Fixes a type in PBEH-3C description
eff9bba XC: Adds HF-3C and PBEH-3C back
c2d62a5 CI: Added missing smoke test
78c061e CI: Moves around tests, saves ~4 minutes
fed370c XC: Fixes range-sepererated GGA's
c49b87f SAPT: CKS FFDS Disperion is now more stable through Penrose inversion
55bc6ee CIWave: Adds icore 0/2 tests to signifigantly increase codecov
987e092 Testing: Adds sapt-compare cmake
3cae7b8 Updates samples. Removes a couple empty ones.
6ad8228 Fixes up docs-dft and other full tests.
da47e29 Applies GPL-2.0+ --> LGPL-3.0 to libxc & ecp files
d08b104 Rebase: Fixes up remaining issues
1d7f4b9 Compile: More dfocc tweaks
05d38de Compile: Removes unused files, disables building of select files
09f7a3e Compile: Cleans up lib3index
040a677 Compile: Unnecessary headers take 2
2608d92 Compile: Unnecessary headers take 1
4b81b06 Compile: Removes extraneous qt files and headers
d17d18a Export: Formats files to Google Standard
3d80db1 Matrix: can now symmetrize a Hessian
4a1791c SOSCF: Checks memory for rotated Q builds.
f2812b7 CPSCF: Accepts wavefunction with symmetry
11d01c6 CPHF: Accepts C1 MO tensors as perturbations
f5383e6 CPHF: Can now take C1 MO tensors for non-totally symmetric perturbations
6837ea6 Response: Adds C1 condition for SCF properties for now
a01359d JK: Removes old JK computers and cleans up JK headers
ab32d71 JK: Desymmetrization is now auto-detected with additional checks.
b4d606d XC: Increases the VV10 grid to ensure consistent results
edfd823 XC: Cleans up an old functional file
739ee16 Merge: Patches up remaining issues from the master rebase
000a526 Merge: resolves remaining cache/constant issues
97a2370 Merge: More fixes to the grand master/libxc rebasing
c873f7a Merge: Fixes wavefunction merge changes
56b3761 kills off an extraneous file
af242f1 added J/K builds
096d004 dfep2: Fixes pole strength error
9f506d5 added J/K builds
8adb827 Adds JSON memory support
50bdf75 Fixes seg full for non-OMP DF_Helper builds
dccb238 DFHelper: Fixes dfmp2 test case
d312532 JSON: Ensure molecule is always properly set
dbd18e0 DF_Helper: ensured memory use, improved threading, completed unit test, with some cleaning.
d5ebc77 XC: Adds a more flexible BlockOPoints object
3a77b08 fixed threaded allocation
7ba8570 everything works in disk
138dba6 lib3index: Fixes dfmp2 example with new df_helper
0ffaa15 fixed seg fault
cf54734 conforming to error handling in Psi4
c8a54fe fix libxc with erd. try again on the Libxc::xc core link
ea595c5 XC: Adds add_C to the JK object
0cf4d77 lib3index: Adds python bindings to the DF_Helper object
0a20a31 lib3index: Cleans up printing, exceptions, and get_tensor
4adee17 XC: Refactors VV10 dispersion
947ef0b XC: VV10 is now fully on the NL grid.
9d8eef1 remove unnecessary linking of libxc
d4e17b5 Changed printout to ValidationError.
6eb5ff6 XC: Cleans up property -> properties switch
b1a1965 XC: Interfaces the new linear response SCF code to the outside world
5f1d400 Added SCF linear response.
19ff430 Cleans up minor issues
b6bfb25 XC: SAPT(DFT) can now use Rob or Ed's Disp-Exch code
10447a6 XC: Adds dHF to SAPT(DFT)
87304a8 XC: More functional exports and cleans up solvers printing
eb07f46 XC: Adds unified SAPT(DFT) Induction solver
bbd9f45 XC: Adds Hx screening to the CG solver
355781a XC: Tweaks DFT Functional info printing
e0f8e8f XC: Re-enables DSD double hybrid functionals with a test
50314e8 XC: set_output_file now no longer needs the second bool
b56b556 XC: CG and DIIS solvers added
e54fcfc XC: VV10 tweaks, now 5x faster
1d5570d XC: Adds VV10 options, tests, kernel tweaks
51b605d XC: Adds VV10 dispersion kernels
efbc6fc Added new DFT functionals: B1B95, B5050LYP, BHHLYP, BOP, M11-L, MGGA_MS0, MGGA_MS1, and MGGA_MS2
ed05251 XC: Finishes up module->config tidying
564052d XC: Updated LibXC build the external system
a4dd367 Updates travis_run_test to print out full output log upon test failing
655d8fc XC: Chain dot is not Py 2.7 compatible
9829480 XC: More options to the JSON runner
d2509eb XC: Adds SAPT(DFT) tests
e6e836b XC: GRAC correction needed LDA_VWN correlation
47d1f81 XC: SAPT(DFT) JK terms now use the new chain dot function
4371817 XC: SAPT(DFT) FDDS Dispersion variables
6ec559d XC: Adds chain_dot to the matrix class
aee4346 XC: Fine tuning FDDS Dispersion
560fa6ab XC: Finishes off FDDS Dispersion
d8e6a8f XC: FDDS Dispersion- projects amplitudes to aux space
29a9368 XC: FDDS Disp density terms
23324e9 XC: Fixes GRAC for very small rho
1c40e11 XC: SAPT(DFT) cleans up elst/exch/ind and adds to psivars
5d9572c XC: SAPT(DFT) ELST/EXCH/IND terms and test
bef26e1 XC: Starts SAPT(DFT).
5f1f192 XC: Fixes minor EP2 pole issue
dd8f8ff DFEP2: Updated returned energy settings
a619b3e XC: Threads EP2, adds tests, and cleans up output
3df6720 XC: More EP2 options and disk usage
823e3c5 XC: Adds the EP2 method
25bb7b8 XC: Kills off GRAC UHF, apparently nobody knows how this should work
ff90e94 XC: Fixes up 3coverlap MintsHelper integrals
2c2db36 CIWave: Work on TPDM efficiency
4f0b69b XC: GRAC for UKS Wavefunctions
af3d56d XC: GRAC for RKS Wavefunctions
9fed47b XC: Rejigged LibXCfunc to handle VV10 and GRAC
a5327ab XC: Wrote up SOUKS, still working on UKS GGA
f2c5137 XC: Added some SOKS for all your HF needs
c9b4d13 XC: XC derivs are now a bit faster and can take multiple vectors
772cb41 XC: Switch UHF to the new CPHF scheme
b71127f XC: Started on UHF CPHF
0aaae11 XC: Fixes CAM functionals
355ce96 XC: Final RKS Vx build
8140749 XC: Refactored V builds
b926f01 XC: 10perc out of trivial pragmas
a4e4c13 XC: Finally dropped the pragmas in, 95perc efficiency
1f2c6b9 XC: Stopped polarized functionals from grabbing too much data
cfce0d1 XC: Reworked quadratic SCF
dc0e602 XC: Started on CPHF solves on Wavefunctions
145f166 XC: Adds some Python documentation
190e1c5 Added (buggy) routined to compute XC skeleton Hessian term.
53be94f XC: Fixes up cubeprop after scale refactoring
8234194 XC: Refactors RHF Hx products to be more generally useful
b862d3c XC: Fixes LibXC defined omega bug
e6bbcf8 XC: Some DFT code cleanup
be90246 XC: Finished up UKS gradient data localization
fd252a3 XC: UKS gradient test case
2b00cf4 XC: Localized variables for parallelization
2c401a1 XC: Can now build superfunctional workers for threading
b3ed4e0 XC: Ensures polarization consistency
55277c2 XC: Vectorized unrestricted builds
6765277 XC: Vectorized restricted builds
6a3d03c XC: Restricted for all superfunc builds
ef49213 XC: DFT now takes advantage of restricted densities.
b47d590 XC: Work for unpolarized functionals
24d6260 XC: Devl files for history
f1469bb XC: Removed old XC files, only LibXC left
8fe1288 XC: Patches up D3 dispersion and finishes off old psi functionals
870d621 XC: Cannot forget the HF 'functional'
e5f4fce XC: MGGA Functionals are now correct (people usually like this)
e614da5 XC: MGGA Functionals should now work
035e0ce XC: Export most of DFT to Python for testing
b6753c8 XC: Gradients and DFTD3 are back in
2a1539f XC: Double hybrid functionals are re-enabled
7936aa9 XC: Adds most of the GGA and Hyb-GGA functionals back in.
687cc55 XC: XC Funcs from LibXC look good, starting composite GGA
d74f50f XC: Adds all superfuncs from native LibXC
f0fb37b XC: Adds superfunctional builds directly from _XC_ functionals
394ac00 travis really should pass now
12c6c65 try to fix header namespace
2623cb7 XC: Fixes up citation issue
590b819 proper CMake-built libxc. switch from MODULE to CONFIG detection
3cdcd32 LibXC now works for polarized functionals
65cb273 un-hardcode LIBXC_ROOT
fe60f7a XC: Can now call various quantities through Psi4
844a901 XC: Added CMAKE configure scripts with @loriab
1b4a6a5 Add ECP documentation and update samples
aa4febd Add MP2 ECP frozen core test; fix ECP printing
3993e4d Fix SAPT and spherical ECP basis sets.
7b37c45 Add all Def2 basis sets/ECPs
df5cbcb Fix minor error in ECP finite difference gradient
c1f51bf Consider ECPs when deciding number of frozen core
f2ecf7a Fix remaining broken tests
9417c70 Add ECP test case for energies/gradients
d0f4ece Fix small bug, add finite difference ECP gradients
0df08b9 Fix SAPT and basis projection with ECPs
a1e7854 Fix CBS wrapper
6c9bdb4 Fix ECP related bugs
9e36658 Kill numerical gremlin in ECP code
ceb8da8 Track core info in BasisSet and print out
75d2e72 Removed spherical volume element, ECP integrals now working
89e059e Modify parsing and remove ECPBasisset
a9720dd Add initial ECP parsing and setup
31b603b Added ECPs to IntegralFactory and MIntsHelper
1a7da91 Adapted ECPBasisSet to inherit from BasisSet, added skeleton ECPBasisSetParser
9335081 Changed from functional to function pointer because of compiler issues, despite the former being preferable
e97a7c9 Fixed basis function ordering in ECPs, and refactored type 2 integrals to make them simpler
3000a0c Fixed namespace issues
62d98fd Abstracted shell pair data out in preparation for derivatives
4c7e8af Replaced all factorials with the ones from wavefunction.h
d3a6cf8 Fixed bug in the construction of C matrices in ECP integrals
e5e4ccf Moved quadrature prescreening out of BuildU and into main loops
5f7456d Minor changes to integration limits, and removed unnecessary checks from type 2 angular integrals
efa2590 Added ECP files
c25e788 Records tag for v1.1
add49b9 v1.1
a2914dd Updates the front README.
b6e06ae Merge pull request #709 from loriab/condadocs16may
ab69d90 Merge pull request #707 from loriab/bfdb
0a347da Merge pull request #706 from bozkaya/master
7030192 Documents conda pkg reorg. Fixes docs build when nbsphinx not around. Docs feature for getting higher AM Libint conda packages.
d2ca81e Merge pull request #705 from loriab/outputrefs
df808dc Adds some databases.
7ec8783 Fixing integral overflow problem in (T) energy code
59b1372 Updates output.ref files.
6d70262 Fixes test CMake names not matching their directories.
3fbd859 Merge pull request #704 from loriab/ambitpatch
ff44ed9 Bumps libint to ~v1.2.1. Bumps ambit to a CI-tested hash.
f70cf52 Fixes ambit static external.
eeb640b Sets simint version at 0.7.
3e605fe Records tag for v1.1rc2
445dd2e v1.1rc2
6e6b699 Merge pull request #703 from loriab/may8docs
c3c96da Slightly improves installer docs.
0875ec9 Updates input docstrings and updates samples.
b1f9236 Updates citation. Adjusts x2c example in psi4/psi4#662. Corrects basisset_ typo.
8ca4ec2 Allows building plugins on Mac from conda distribution.
14c4d67 Acknowledges that Psi4 works on Windows with WSL.
3dd1b02 Merge pull request #695 from loriab/libint120
0ed80d1 Allows full test suite to run on default MAX_AM_ERI.
da6a012 Corrects a url and triggers CI.
67f2448 Updates Libint 1.2.0 @ evaleev/libint <-- libint 1.1.6 @ psi4/libint
6a99f15 Fixes ambit plugin licensing. Closes psi4/psi4#692.
79bc7e5 Sync of Psi4<->Ambit
6c73d3f Fixes up ambit in psi4 after rebase.
62c8d36 patch up shared/static directives in abmit. enforce c++11.
70a501e get psi4 and plugins at least building with ambit
d0530b5 salvaged from clean-python branch
d7963cb ambit integration for CMR-KtB-INV circa Nov 2016
d5c8fe5 Merge pull request #699 from mzott/molden_fix
55f3f8a Test both P::e.globals and Wfn.variables in PCM test py-side
1c12018 Fix PCM test failure in psi4 --test
084fb25 Fix for Travis
01855bf Add DKH to psi4 --test
8dd2683 Fix DKH in Psi4.
117d157 Fix to block of code where beta density is calculated when alpha/beta density is desired separately. I believe there were just typos from copying the block that computes the alpha density above.
1e20028 Fixed issue where dovirt is undefined if dovirtual is passed in as a keyword argument.
2343524 Merge pull request #685 from lazaroid/libdpd.buf4_scmcopy_int_overflow
33f9067 removed the bug marker comment in LHX1Y2 function
4094e33 fixed a small bug in symmetrization of polarizability tensor
5c52bc2 Fixed a small bug in out of core dpd_dot24 function in ccresponse
da39266 Merge pull request #690 from loriab/lgplv3
95f447d Applies GPL-2.0+ --> LGPL-3.0 to new files
ae589d2 Applies GPL-2.0+ --> LGPL-3.0 to license files
dc268a5 Applies GPL-2.0+ --> LGPL-3.0 to psi4/
c7a8eaf Applies GPL-2.0+ --> LGPL-3.0 to psi4/driver/, *.py
1fbc702 Applies GPL-2.0+ --> LGPL-3.0 to doc/, tests/
57f57bd Merge pull request #689 from loriab/condadoc
6c5334c Fixes, hopefully, building plugins on Mac from conda dist
8aee306 Modernize conda docs section.
98ece53 Fixes broken properties_origin ["COM"] noticed by lazaroid
b102f37 Start management section of docs.
29233a4 PCM-CCSD in the PTE approximation (#683)
c852257 Merge pull request #686 from loriab/apr25
6c220d9 Updates GitHub PR workflow images.
5b14f62 Fixes more ints-->floats that the basis set parser chokes on. Noticed by Jean-Philip Piquemal.
ebefb80 Fixes typo in GH remote add instructions that FAE noticed. Adds a git pull/push commands guide.
d1f8b71 Explicates cbs + m/b notation. Bumps libefp to 1.4.2. Links to GH procedure on main README. Avoids compiler warning.
62be2ae Merge pull request #679 from bwb314/fisapt_fix
f4be221 Merge pull request #687 from susilehtola/spelling
7eb91f4 Fix a number of typos in the list of options.
5b6e99b Fixes an integer overflow in libdpd
154c46f Removed line continuations from exceptions
e981e0c Merge branch 'master' of https://github.com/psi4/psi4 into fisapt_fix
e1e5183 Update LICENSE to permit newer GPL (#684)
f71ffb0 Merge branch 'master' of https://github.com/psi4/psi4 into fisapt_fix
bcc0c4d Added '/' to FISAPT_FSSAPT_FILEPATH
39338c2 Made F-SAPT script slightly more user-friendly and made fisapt.cc write to fsapt directory
53e752c Add comment about cleaning matrix before diagonalisation
1756ad7 Clean matrix before diagonalisation in OrientationMgr
3e691f9 Records tag for v1.1rc1
6db9b1f v1.1rc1
cbee32b Fixes pcmsolver/scf for py3. Moves source for libefp upstream.
51a4871 Fix test for non-Lebedev numbers in dft_spherical_points value
0e8144b Merge pull request #665 from robertodr/fix-scratch-pcm
fc0eb8f Update pcmsolver-scf and pcmsolver-dipole tests
838e216 Update PCMSolver to its v1.1.10
bb19307 Parse PCMSolver input in the scratch directory
aca0ae8 Merge pull request #672 from loriab/mar24
fab053e Allows more names through the `molecule <name> {...}`, then checks for valid identifiers, introducing actual error msg. Fixes psi4/psi4#650.
4d8717b Expands `psi4 -s` to abspath that Cfour will prefer. Fixes psi4/psi4#669.
9d23199 Adds minao Br. Update CheMPS2 upstream. Remove Fort checking. Whitelist Cfour parallelism variable.
67a655d Switches simint default to avx and documents choices.
a3c5822 Hides extern+Py36 errors by clearing options before closing. Relevant to psi4/psi4#666.
33fbc34 restrict keyword handling is now handled in simint
d7d23e1 Ensure AM sought with simint lib and labeled in CM output. Adds simint to pytest.
8aa535d Fix uninitialized variable
26066b0 Make simint eri a bit more threadsafe
ea496c7 Update to new simint interface. Ports some changes from benchtmp branch
381b940 force a CI run to test gcc6
0052d42 clean up simint EP after talking with Ben
8418686 docs for addons and simint
7923f1e get simint compiling, running, testing, as target w/i psi4
67995fa Fix simint build type
002d792 Update simint version
53a2863 Fix some build issues
25a6b2c Add simint option to integral_package
fa0c411 Update to a version of simint that isn't broken
e18c5eb Small cleanup after rebase
1f042b1 Cloning of integral objects
1226337 Initial work on simint integration
187db2d cc2_rhf_grad: uses run_ccenergy_gradient function in driver instead of select functions
04500e4 cc2_rhf_grad: fixed redundancies in test_case, driver and upated docs
3000a83 rebased, added test case dirs to CMakelist.txt and removed 3pt formula check
6090f41 cc2-rhf grad: added test case and updated docs
491755e rhf grad working now and added it to driver
9a079dd built all pieces of cc2 density
f1a751a Merge pull request #668 from andysim/fieldderivs
978ab07 New keywords for specifying dipole field
a0be83f Fix MP2 gradient when dipole field is present
82c6ae5 Fix nuclear energies and gradients in dipole field
25bed18 Fix findif to handle dipole perturbations
0e2be8c Add dipole perturbation derivatives to SCF gradients
734e498 Fix memory allocation size in dipole derivative integrals.
af8133b Merge pull request #664 from hokru/patch-1
65febd7 typo fix periodictable.py
9e008aa Squashes Intel 2016.0.1 (fixes psi4/psi4#660). Permits conda build by Py3. Fixes bad curl commands.
3fc463f Begone, foul unicode
dd452fb Merge pull request #634 from jturney/mrcc
e5d42c7 :Merge branch 'mrcc' of github.com:jturney/psi4 into mrcc
f112cb0 Fixes typo in mrcc.rst for Matric reference
7c7af50 Merge branch 'master' into mrcc
4c3fd2f Tidies conda versioning file away. Fixes psi4/psi4#656, I hope. Docs plugins from conda.
0bdcf1b Add output to psiapi.ipynb and suppress running notebook at docs build time
a57e250 Adapt psi4PluginCache for Linux conda. Supress extern1/2 for Py3.6.
4a3a3da Updates MRCC and documentation
b13eeb0 Need to trigger Travis
b4ecc07 Updates MRCC documentation [ci skip]
018c036 Adds test case for ROHF-CCSDT(Q)
de09119 Updates MRCC interface to allow perturbative methods with ROHF reference.
c06f7da Fix shift of 180.npz to scratch as wasn't working for relative execution.
aee629a Fixes psi4/psi4#648 without wrongly including system libs.
17f3386 switch namespace sub-directories from random to uuid
6811738 Fix pcm/dipole, dftd3/version, cfour genbas tests
06e465e scf: moves read wavefunction file into scratch directory
e17a03e Merge pull request #652 from susilehtola/cmake_safety
89e53b7 Merge branch 'master' into cmake_safety
978ef27 Add notes on Cray compiling. Allow basis_helper to not set option.
e43f0d5 Fix basis handling for basis {...} blocks, improve printing and naming and docs, address psi4/psi4#617 and psi4/psi4#43
aeb35aa Merge pull request #644 from fevangelista/master
57ac4dc Update freq.rst
9f16de0 CMake no longer crashes on empty strings, fixes #648.
e61c2c2 Eliminated duplicate code.
80b7c36 Fix typo in doc and specify non-mass-weighted/normalized normal modes. Normalizes the normal modes.
b62f521 Added documentation of normal mode visualization.
50ee5f7 Save normal modes in Molden format.
81a1a2f Add a function to save normal modes and geometry after a vibrational analysis for the visualization of normal modes.
96d388e Update freq.rst
f47b2b4 Update freq.rst
38d3ba1 Added documentation of normal mode visualization.
37d2079 Remove code to save geometry when writing a Molden file.
5094267 Save normal modes in Molden format.
8db08a3 Add a function to save normal modes and geometry after a vibrational analysis for the visualization of normal modes.
a31ed39 Made changes recommended by dgasmith and loriab.
e5d2aaa Attempting to fix forking foolishness.
9ff8b00 Added more comments in rohf-orb-rot test.
901bc36 Added #TEST
821ce44 Added test case for dgasmith's orbital rotation code
a38bf50 Added more comments in rohf-orb-rot test.
ab3fcc5 Added #TEST
a321a98 Added test case for dgasmith's orbital rotation code
6dfb7ed Updated memory setting to post-#641 merge.
557564a few typos and more psiapi options docs
44559e0 update samples
0764bf9 add Dom's psiapi ipynb to docs, adjust tutorials, update for psiapi in general.
ae7d4b3 PsiAPI tutorial translation
0c08c20 Merge pull request #641 from dsirianni/setmem_api2
dbad67a Changed minmum memory requirement to 250 MiB.
10fa3de set_memory, it is everywhere
5bf1f3b Corrected mention of core.set_memory() in util.py and sapt6 test.
4fb082e Currently broken. Pushing so Lori and I can debug, pre-rebase.
c97ac36 tiny little patch
90ea771 remove all the sub 500 MiB memory settings in tests
470f9a1 tweak new set_mem. impose 500 MiB min. redirect inputparser to new set_mem. correct mem computations in headers.
b65d640 Added EOL character to RE, Py3+ compatible isinstance, outer TypeError
939223a Force signed string argument error, try-except -> if-else block for ValidationError
e91c908 Added return of memory_amount, fixed spacing, revised case handling
d2e969c Style cleanup on set_memory() function, added exception handling.
1af56d2 Adds functionality to set_memory() to accept strings (with units) as input.
dcc5b64 DF-MP2: Put energies in variables_ so that they are available in Python
747543c remove old fixed plugins. move templated plugins to tests/.
a2cd4f8 Optexit and pytest (#638)
74aa167 Merge pull request #636 from psi4/codecov-patch-1
4e8c34a Plugin: Fixes OMP error in DFMP2 template
313c247 OpenMP: Protects Psi threads if OMP is not installed.
66a1c86 Updated SCF tstart/stop printing
fc30c89 Nbody: No longer prints to stdout
82036ee CI: Fixes nat_orb test case after new orbital rotation code
3cf23b0 NumPy: compare_arrays tolerance was positive not 10^-digit
1dbbfe9 Molden: Kills of writeNO in favor of plain writes
056aef4 Threading: Cleans up fnocc and dfmp2 threading data
7703195 Threading: Deprecates omp_max_threads in favor of P::e for thread info.
108eaab Molden: writeNO wants the transformer, not the rotated orbitals
8bead57 Mints: MintsHelper now uses P::e nthreads
81294db Mints: Fixes vector norm
f10de68 Export: Adds the remaining Wavefunction exports and some docstrings
02f8ec0 Threads more of the matrix and vector classes
b55fb4d Mints: Threads OneBodySOInts by computing AO and then transforming
49dbb5e Mints: MintsHelper OneBodyAOInts are now threaded
982c958 Moves around Python export to help balance things out
b8e75ec Updates CodeCov YAML. Skips percentage checks for now.
e63fa60 Add missing include. (#633)
2118f2f Merge pull request #627 from loriab/feb21
bc2d116 reconcile PRs. pytest tests install as-is, not rebuild.
3cfe33c let's not actually require pytest
124b097 more pytest-ing. add 3c smoke test.
89a3f30 reorganize bin/psi4 options. fix running psi4.test() every time.
7514e2b add ``psi4 --test``. mostly trigger a CI.
d24b2b1 sys fix. and another hdf5 detection fix.
2d2f01d try to fix py2
00fcabb ``psi4.test()`` is a thing. psi4 can cope with indep and addon tests in psiapi mode.
58362ec revive cfour to the tune of three test cases
64e3c1c pytest on addons, the tests
df62a9e enable complete options reset
2a0c5ee filter comm from psi4.geom, psiapi-path arg, adapt compare_ fns for pytest, doc some AM for psi4/psi4#628
529d48a start pytest. migrate threading test to pytest.
1725087 get_/set_num_threads from core, add printing, no more wrapper
0b09141 threading, scratch, misc. fixes, esp. for PsiAPI
bc5fbba physconst rationalization (#632)
b1a604b Merge pull request #630 from loriab/pbeh3c-final
2388a5a hf-3c and pbeh-3c docs and general propagation
cc8c106 gcp: validate hf-3c, adapt for py3, auto bas
ef2c4be rename minitests to smoketests
2e97eef mods to run pbeh-3c after rebase
8587b91 allow compare_values() to deal with non-integer threshold
ae74537 minix and def2-msvp basis sets for 3c methods
f01f8cb initial pbeh-3c unified implementation
2024e7e patch up pbe-3c after INV
93d6a04 initial Darden, LAB, & DGAS changes for Grimme's gcp methods
cbdcafd Fixes psi4/psi4#621
40c34f7 Update CI docs and author list for upcoming paper
28989ff Update CI and MCSCF sections of manual; split MCSCF onto its own page Fix psi4/psi4#600
926879e un-require libefp (#623)
98aea61 Merge pull request #624 from loriab/pluginfix
00105e8 fix plugin testing so that not all testing basic template
44786bd Converted a number of ints to size_t in SAPT code (#619)
b880560 Merge pull request #622 from andysim/mp2qmmm
0bc7c3d [BUGFIX] Adds the missing CPHF terms, so the DF-MP2 gradients are correct with an external potential, as well as corresponding extern2 test case.  Fixes #618.
9f2baad PCMSolver, take #2 (#599)
e6887c2 forgot CMakeLists in threading test. fixes MKL build.
5a88c72 bump cmake to 3.2. ccsd(t) grad update. threading test in ctest. new README badges.
b0db2ec allow explicit math libs. better identify and label mkl.
d19d9ed docs on how math detection works. been avoiding these since 2015.
0d71136 add threading test script for threaded blas
61767b8 manage Linux rpaths better. reorder Apple BLAS: mkl > Accelerate > others
074f9b7 suppress a cmake warning by moving the req'd aspect HDF5
c5ce0f3 re-enable MKL, missing these eight months on 1.1dev
e5e97f5 pin gdma, dkh, erd upstream repos
049d4fc Merge pull request #613 from bennybp/rtlfix
3d33ec1 Mac should default to Accelerate, not latch on to any passing MKL
eb04e0b CIWave: Fixes occasional power issue with the MCSCF DIIS object
5a8e42c More descriptive variable
d916ee1 Fix for building with Intel without fortran enabled
717f177 Fixed thread synchronization in AIOHandler. (#609)
febbd4c Safer memory operations (#607)
c910aab only use funny rtl fns with Intel compilers
87ee145 remove clang-3.9 from travis since it often hits time limit and covered by distelli
7d311c4 add intel RTL Fortran threading initialization/finalization
4f3d530 Merge pull request #605 from loriab/erd2
8ca8716 import exceptions to dft_functional.py. add output.ref's to erd tests
2e8c416 Fix checkpointing issue with erd coefficients
2fd60fb catch LRC DFT and ESP errors with ERD
c9ddd68 Ben's Remove useless changes
9d4f152 stop gradients with ERD in their tracks. update ERD test cases and docs and warnings.
ad725fd More fixes for ERD
5a8425d Handle when ERD returns 0 and handle spherical transformations
546212e Move normalization from ERD into Psi4
0b36bfc Merge pull request #591 from loriab/lapack
c5950e8 reorgnaize external dependencies into targets forwarded to dep build. reorgnaize external dependencies into targets forwarded to dep build.
4ae4803 update mkl detection with mkl_rt (RMR), iomp5, dl (RMR)
677da39 add OpenBLAS to math detection. patch by @samfux84
bcb1922 Sanity check socc and docc arrays to avoid segfaults. (#602)
b46b595 Merge pull request #595 from psi4/loriab-patch-1
04cfe4f Update vmd_cube. (#601)
7400348 Merge pull request #588 from dgasmith/ci_fixes
683c2c5 attempt to stop double travis-ci-ing our PR branches
90553a6 CIWave: All print options are now correctly routed to the output file
fdd7391 CIWave: General print cleanup for CI, and unified Energy printing for CI/MCSCF
e776a5f CIWave: Removes pesky required psi4.clean call between successive CI calls
25c326b CIWave: Adds CISD NO test and fixes a np propogation error
528b8cb PK: Patches up alternating symmetric and non-symmetric density matrices
e4a67e9 CIWave: Rotation matrix is now built continously
733cf68 CIWave: OPDM/TPDM files are now closed correctly
17ba9d9 SCF: Ensures SAD basis is set when READ fails
4d1036d CIWave: Fixes Nat Orbs for MCSCF Wavefunctions
65e52c4 Added printing of AO and atom labels to printing of MO's (#584)
51ebbbd Fix opt.rst
cf3fa79 Merge pull request #583 from loriab/jan21
66904e2 add clang-3.9 to travis matrix
c62ef93 Merge pull request #582 from ryanmrichard/plugin_fix
0da90d1 demote sapt6 and nbody-he-cluster from quicktests for the benefit of Travis. fix some "# TEST" --> "#TEST" as the autodoc doesn't suppress the former.
d9c6d85 Ensures CMAKE_PREFIX_PATH is passed to plugins
0bd885f Merge pull request #579 from jturney/mac_intel_clang
b48d69a Updates error message.
37ff329 clang always reports gcc version 4.2.1
e0a3eb2 migrate build docs from wiki to sphinxman (#539)
40e4680 update copyright to 2017
5b826fa Merge pull request #576 from loriab/jan17
b74433b fix mrcc pybind issue, fix mrcc encoding issues, simplify psi4 + mrcc outfile handling, switch out quicker smoketest
2e655d1 fix cbs-xtpl-func test case broken by analytic ccsd(t) grads as found by DGAS
46dee75 Fix CheMPS2 broken by Dimension PR psi4/psi4#574
5c53d95 Merge pull request #575 from mzott/patch-1
f164431 Fixed broken link to vmd_cube script
0c42a40 Duplicate of Refactoring of Dimension Class (#574)
1ac3464 Merge pull request #573 from amjames/dpd_docs
92f9ae3 add note to DPD::buf4_init() and DPD::file2_init()
a415aaa One more instance.
40030ef Per Daniel's request, include explicit braces in if/else calls.
69cca41 Fix a number of memory leaks.
765f1b7 Merge pull request #568 from loriab/jan6
809281c now fix forum#383 without breaking non-esp, non-df
7d3f38b remove lingering RC1 refs from dft docs with Rob's assent. fixes psi4/psi4#564
715d589 enable esp grids after inversion. fixes forum#383
ff1f23f Merge pull request #570 from dgasmith/rohf_guess
42f82b6 Merge branch 'master' into rohf_guess
cabf49d Merge pull request #572 from loriab/jan13
efce26f fix forum#388. DKH not conveying USING_dkh to read_options.cc
5b0aba2 HF: Fixes ROHF read intial guess
5a069a6 HF: Removes old orbital read/writing.
e4fcd91 turn off plugins testing by default. turn on for travis.
b2d0904 Merge pull request #557 from loriab/jan6
f30b2f0 update to pybind11 2.0.0 . here may it remain for a long while.
b9c33ab Merge pull request #566 from dgasmith/ci_fixes
2446fea CIWave: Removes olsen diagonalization and fixes RSP eigenvectors
146fbbc Merge pull request #554 from loriab/dec9
759e83e incorporate last bits of PR343
e35e89f fix pybind11 detection for pasture. update plugin docs. hide cmake from plugin users.
d5f7f3d minitests --> smoketests. correct qcdb tests for py3
947c104 move cxxstandard check into add plugin. move autocmake_static --> custom_static.
dea28b7 exception.message --> str(exception) since former sometimes raises an error in the course of handling another. fix python/json testing when PYMOD_INSTALL_LIBDIR is non-default.
3a62ee3 export psi4::core target. use it in plugin. much simplify the psi4Config. tidy up the share installs.
82f8840 flatten install dir structure. no more external/
68d8ca6 shift importing of official plugins. rename psi4 --plugin* options. add cmake -C line. update CM templates.
edded3b switch over Py detection to PythonLibsNew. Beautify components printing. Move threads detection to target.
816adc2 start testing the plugin templates again
cbedb5b standardize Psi4Macros --> psi4OptionsTools. Correct CXX comp names in autocmake_static_lib. Check enabled langs properly rather than compilers defined so OptionsTools usable to other projects with diff enabled langs.
a0791c7 switch pybind11 to upstream source. better handle c++ std wrt pybind. PSI4_CXX_STANDARD --> psi4_CXX_STANDARD.
1cf9794 compile test of gcc version able to account for -gcc-name/-gxx-name. convert restrict test to write its own file.
9ea3acd kill off LAB and JMT config files. replace with cmake -C suited config file.
bb71a19 psi4pasture --> pasture. always whole-archive dpd and qt
ed1aa52 external --> external/upstream, internals --> external/downstream, remove old Find*cmake files
091f41f color build message
a063570 appends pid to file name (#549)
db2a67e Merge pull request #555 from andysim/pubchem
cfcd822 Adds Python Pubchem test.
93da0be Modified molutil to allow pubchem input from python inputs.
c32d185 Update .codecov.yml
116e88b modified docs and lowered comparison criterion in test cases
3d21956 Implemented RHF-CCSD(T) analytic gradients and added test cases
9618f27 CIWave: Patches up zero indexing
c3d9b50  moved integral sorts out to function that runs before each intermediate.
98e3e3f cchbar: Replaced old functions with the new ones.
fe3ab0d CI: Moves to zero-root indexing (#542)
001e222 Print basis set name in exception handling. (#545)
1c3ab41 Merge pull request #534 from amjames/pasture-setup
a6ff1d2 Pasture tests only if pasture is enabled, removed logic from tests and added check in CMakeLists.txt
6401ac3  Flatten tests for pasture by 1 level
a48adab Added install help to pastureRequiredError
dbe2d3c  added tests for pasture ccsort/transqt2 and related driver functions tested, added to minitests
34ef581  added PastureRequiredError and changed run_ccenergy/run_bccd to use this new error when dealing with run_cctransort option
d95b0d9 Moves pasture to internals/pasture, added cmake args to pasture build
d929187 Added conditional external project for pasture to be built after psi4 has been built/preinstalled to stage
87869f1 Inserting pasture into psi4
0af43a9  saving chages temporary
d05b94d Move CCsort and TransQT to the attic
b908758 cease compiling usused lib files as per psi4/psi4#525
b099534 Eliminate unused psimrcc file to reduce compile time #525 (#544)
469da0b Merge pull request #532 from jturney/C++Keywords
eebc4f1 Bug fix and correcting an overzealous search and replace
365e45e Merge branch 'C++Keywords' of github.com:jturney/psi4 into C++Keywords
0379f3e Removes python names from plugin.py
7319ad1 Prevent the user from using C++ keywords for plugin names.
64c3ace Fixes ROHF occupation guess with READ orbitals
657c88e Fixes up some CASSCF logic and adds SCF checks to CAS tests
7bd7eaf AO-CASSCF now works with frozen orbitals
455def2 Adds MP2 NO guess option for MCSCF
79fd814 Uses conventional Cl/Cr for AO-CASSCF cases
da01f45 Fixes up how AO-MCSCF handles SCF_TYPE
a5eb0f4 Fixed a CIWave timer
2d8915c Fixing detcas proc.py for MCSCF_TYPE AO
027fe2d Made the changes that Daniel asked.  added print_headers, ciwave timers, and removed some timer classes
94836fa Added an output.ref for AO-CASSCF test cases
ffae48c Added in an error if frozen core is requested for AO-CASSCF
556798b Added test cases for ao-(df)casscf-sp
f8d89d3 GTFock interface is changing to work better with PSI4 libfock
1c01e44 Added a AO-DFCASSCF test case and a AO-CASSCF test case
d8fad07 AO CASSCF is implemented but does not work with frozen core.  Next step is to try and implement Parallel AO-CASSCF.
031a198 Fixing the IncoreSOMCSCF code to work with AO_CASSCF
9bfd8cb bug fix of prevention of zero target optimization values by the evil atof() (#535)
62da8dd Prevent the user from using C++ keywords for plugin names.
e5d476a Merge pull request #529 from dgasmith/minor_fixes
58a36d4 X2C: Now works for post-SCF methods
2c16d0e Locks in SAPT geometry for non-C1 cases
b795770 Merge pull request #526 from andysim/dfocc
94e6335 Removed some includes from DFOCC header files, in favor of forward declarations.
76f695c Welcome, minitests. Begone, shorttests.
acf198f removed versioned code obj lib. remove linking to python.
a1e088e update samples
bca78de match tests to addon name, make sure each represented in quicktests, change ext-exe-dep to addon.
4c25d4e making psi4 safe for the 16 Nov pybind11 updates
3254af7 inform autodoc-er of detci psivars set py-side and by oeprop
0aea874 colorize GCC warning. colorize addon detection.
ff38503 Added CodeCov to README [ci skip]
c33810d Added a codecov yaml file [skip ci]
7a2ba6e Merge pull request #519 from loriab/nov_pb11
6bc06a4 modernize pybind11. fix detci test that had been testing fnocc
cb22c2b update samples
f1aabd7 brush up docs for CC ROOT psivars
9b7e2ca standardize license file for GH slurping
28f0f3d fix ineffectiveness of CMAKE_DISABLE_FIND_PACKAGE_${AddON}
a795a9a move CheMPS2 back to SebWouters repo & tag at 1.8.3
db4c568 make share scripts safe for py3
292a0e1 Updated default save_natom argument value in Molecule.save_xyz()
2bb873d Added a function save_xyz() to qcdb.Molecule class in molecule.py with save_natom argument.
b46e7a4 Adds the AddOn_DIR arguments to the external project build for psi4_core fix psi4/psi4#516
c686603 Ground state info in psivars as CC ROOT 0
3b584c1 Extended tests/cc46, tests/cc54 checks psivars and cc OPDM returned wfn:
c9f8759  moldenfiles for NOs moved into ccdensity, last traces of dipole.cc are gone removed the file
6b3bb8c Moves dipole.cc code into ccdensity, cc root psivars for properties
8fe7209 It's a good idea to finish building the OPDM before we set it in the wfn.
4569615 scrapping python side conversion doing the mo->ao transform + setting wfn.Da/Db all at once now
987b815  ref_wfn/wfn typos
d4bbb98 ccdensity will now set "CC_OPDM_A" and "CC_OPDM_B".
6b7617c removes redundant code and throws in all cases
e1fdb6b return 0 for restricted, and specify where alpha or beta virtuals are zero
dca5d33 makes psi4 fail gracefully
27555a6 Slight update to exception printing in Psi4
d21b955 Added module options parsing with a test case
5b2add7 sto-3g/3-21G now have the correct fitting basis sets
2f67701 Adds the ability to parse an options dictionary
b086e78 Completely overhauls the diatomic code to use weighted least squares fitting, instead of Lagrange interpolation.  Optionally generates plots of the results showing energy levels and a comparison of harmonic and anharmonic fits. (#515)
e871de5 Merge pull request #510 from loriab/travis
5da625a remove duplicate travis run
0651ae8 make docs build py3 safe
3890510 sphinx in py35 getting picky about multiply defined options [ci skip]
19ea233 switch travis to py3 except gcc-4.9 stays at 2.7
af471c4 standardize tagline. scheme to accumulate release notes through PRs
2c7919e add py35 travis build. use conda python, numpy, libint, etc.
4c803e7 Merge pull request #509 from dgasmith/json
0d0d1f9 Reworked exception printing in Psi so all Python Exceptions raise to stdout and psi out
3d515f6 Tweaks the exception handeling and printing in Psi4
d72da84 JSON: Adds Hess/Grad/Freq capabilities
db6f8e4 JSON: Adds serialization capabilities to Matrix and Vector objects.
f48a0db Added automatic list conversion to Dimension objects
d34dbf9 JSON: Adds the capability to run Psi4 using a JSON input
496e59c Merge pull request #512 from dsirianni/patch-4
236b365 Resolved sentence structure
8a2274e Merge pull request #507 from andysim/py3fix
7d158ec Merge branch 'master' of github.com:psi4/psi4 into py3fix
4ddc816 Merge pull request #505 from dgasmith/minor_fixes
c09796b Switched PubChem interface to use the new(ish) REST interface.  Should work with both Python 2 and Python 3.
f23b5f4 Fixes CIVector array interface
5b7b2f8 Duplicate _conda_vers name _setup removed
c4a3193 DOCS: Expanded on the MOLDEN NO capabilities
feba00e runtests.py will now run any *.py in the tests folder as a python file
7b85d79 Fixes --inplace run option.
de5ba72 Merge pull request #500 from mhlechner/patch-1
3ebef26 Resolved merge conflict in docs.
444c593 Corrected links to functions
6833bd5 Merge pull request #492 from dsirianni/patch-1
26739cf Temporary link for compilation instructions (#501)
24fed63 Merge pull request #497 from jevandezande/master
bf37a48 Merge branch 'master' into master
d9887a9 Merge pull request #496 from jH0ward/doc_branch
a72905c Merge branch 'master' into doc_branch
b0bb80b Merge pull request #495 from dsirianni/patch-2
7c31ead Merge pull request #494 from bwb314/patch-1
2405fa6 Merge branch 'master' into patch-2
16ab46e Merge branch 'master' into patch-1
9c14de2 Merge branch 'master' into patch-1
2dd880b Merge pull request #493 from kcpearce/patch-1
d34b257 Merge branch 'master' into patch-1
988a0ca Merge pull request #498 from bwb314/patch-2
6a93186 Merge branch 'master' into patch-2
7239757 Merge pull request #499 from psi-rking/patch-1
95fdeca Fixes spelling and formatting mistakes in docs.
b3dae83 Corrected links to functions
88236ba Corrected curl flag from o to O
37b86fd Update WmnieSD.cc
475ad53 Fixes links to psi4.(energy|optimize|frequency) in the docs.
82679e9 Fixed incorrect changing of link
61b29a9 Changed functions to be clickable
cc69205 Resolved potential syntax error
f26594e Update psithoninput.rst
bac9bc4 Deleting extra space
32d8e78 Spelling and punctuation typo
20605d7 Merge pull request #490 from jturney/plugins_patch
25001cb Patch to allow the plugin code to work with PYMOD paths
420afdd record v1.1a1 hash
007a9b6 bump version to v1.1a1
57c3cb2 Merge pull request #489 from jturney/plugins
b1dc42e Merge branch 'master' of github.com:psi4/psi4 into plugins
ac41e30 Merge pull request #488 from loriab/nov_cmake
07b0f66 Cleans up sapt6 input
09a986b actually pass Fortran compilers in, esp if can't be detected
454fc18 alter versioning reasoning since releases can't contain their hash
d051781 further hide the dummy setup.py
8b8c487 replace IN_LIST with something our old cmake can understand
bab47dd Removed DB test cases from Py3 builds
d751012 fix some inputs not liking .. in their paths. dummy setup for conda versioning.
6399c3b simplify versioner running
2aea7f2 reenable dashboard testboard.org
2052d46 install samples, allow qcdb to import for docs
06a9f33 dummy DKH test to stop breaking docs build
315561a update samples
842bb56 Adds DF-MP2 as a plugin template.
70e1964 Merge pull request #486 from loriab/oct_cmake
2062557 Squashed commit of the following:
fa037d0 replace IN_LIST with something our old cmake can understand
3605a92 Removed DB test cases from Py3 builds
2e796d0 fix some inputs not liking .. in their paths. dummy setup for conda versioning.
7d94082 simplify versioner running
497ba3e reenable dashboard testboard.org
729e92e install samples, allow qcdb to import for docs
82c7b4b dummy DKH test to stop breaking docs build
bf56920 update samples
b9e41a7 fix pymod padding again
c05812f fix psidatadir for pymod_install_libdir padding
35c402c install more to alt python module dir
447dd54 allow installing core.so to alternate loc
448eeb0 combine lapack and blas, so start/end-group don't optimize away
674c115 organize cmake a bit, remove old stuff
cdc35c1 attach lapack/blas to all modules to defer mkl line later in core.so linking
631db42 enable_generic. re-enable threaded MKL linking.
f6d53c8 shift extproj installation from stage/install/external/pkg to stage/install/external. make search paths simpler.
ca4e79a Add brief NumPy docs
d2c549c Updated the numpy interface so that it no longer rebuilds interfaces on the fly
b812dde introducing the """set {...}""" block for lib run
03118a8 One more try at travis
9907391 Fixed Python 2 again, self consistency achieved.
6704f89 Fixes up travis yaml
ef258f0 Psi4 is now Python 3.0 compatible (mostly, its sow-reap as usual). Wooooooo
924520a Fixes up input files after psi4.core and default df basis changes
98510f8 versioning output tweaks, notes
32dd30c Versioning cleanup v1
c269297 Straightened out success and failure printing
25894a7 Reword castup basis logic, fixes psi4/psi4#484
c38a757 Switched sto-3g and 3-21G DF fitting basis sets to def2-SVP
ba7ceaa INV: Updated NumPy interfaces, still waiting on PyBind11 for some functionality
3784702 fix versioning for inplace
4e057f8 oops, too much version, not enought QC
f1a05f8 reenable psi4 -V and docs versioning
e22a8cc most of the versioning, reworked
723359a Moves up psi4.core to psi4 in input parser
cfa1f8a INV: Kills off cdict, replaces with variables and arrays
3e1173b INV: Missed two files for absolute imports
9583d1e IN: Scratch and messy input options work again
95c9e61 INV: Imports are now more canonical, inplace run option reworked
bbf82b4 driver and core api documentation. misc. docs. update efp target.
9320328 docs depend on Astropy helpers for automodapi
d4ac025 docs maintenance, convert func refs to a module scheme
27c17e5 update samples
ba40d10 allow linking in ERD without it becoming the default. Add test case.
a5739a1 rename liberd --> erd
0b9e464 fix up project capitalization for GTFock
d18648f detci docs and keyword update
7e4ecf9 Moved GTFock the external psi4/GTFock repository
098af6e expand primitives, kill off tarballs
c1cb32d evict most logos
4f31646 Merge pull request #475 from loriab/pr457
dd4a0e1 update pybind11 to upstream head (last PR 450)
8a47901 update docs and add def fitting bases to Jensen family
e8396db shunt aside generally contracted basis sets that Psi4 can't take advantage of
6377ec4 move pc basis sets to new location in dir structure
8c9cb29 Converted incorrect integer to float for Mg basis function
8733d62 Added various *pc* basis sets from EMSL.
02bcadd Add aug-pcSseg-X basis sets
e06a3ef Merge pull request #482 from dgasmith/ciwave
21d110b CIWave: Quick MCSCF docs
8dc497d CIWave: Rebased up to current inversion
09ad43c CIWave: Improves printing for CI Wavefunctions
883b20d CIWave: Easy access to the D vector
ebb3e7c CIWave: KTB complete
c2f39d7 CIWave: Seperated cleanup into two parts
6baa940 CIWfn: Adds rotate command and improves augmented Hessian algorithm
4e09b0b Fixed MintsHelper compute shell function
010bf2d CIWave: Boost be gone
8f5c88d CIWave: Prevents duplicate computation of IFock and FZC_Fock
d40550e CIWave: Qk builds now work with exact integrals
cfa953e Finish comment s1v.cc
fa2677f Add a few comments
f80dc3f Add some much-needed comments
d15e0ea CIWave: Added option not to clean up the wavefunction
6709e4b CIWave: Cleaned out old MCSCF code
e39ef8e CIWfn: Removed old ciwave detritus
44c81d4 CIWfn: All CI tests now pass again after overhaul
2ecffa9 CIWave: More quadratic cleanup and numpy reduction
9c35deb CIWave: Removed the majority of numpy from the quadratic update
f0e5e4d Two-step CASSCF is now quadratic convergency
5a34f0e CIWave: One-step now works for simple cases
d9d932d CIWave: Added augmented Hessian iterations
3c3169e DFMP2: Fixes natural orbitals
785be67 CIWave: Minor tweak to diag_h convergence
8b69966 CIWave: Switched over to a python driver
78b68ba CIWave: Printing overhaul (external input), more exports
d778085 CIWave: Fixed H0block memory allocation
134b040 CIWave: Very minor tweaks to silence warnings
eefdb92 CIWave: Pushed around exports, and MCSCF object generation
13ae828 Merge pull request #481 from dgasmith/inversion
71a003d INV: Reverting USAPT back to SAD now that it works again
bb68949 INV: Removed old C-side pyconstruct members and fixed datadir input
5e85a9c INV: SAD guess should be working again.
00ff2b6 mod atomic basis for mints2, x2c1
9cf1fdb inital stab at atomic basis sets for SAD
a01430c INV: Helps to add the changes to runtest
2c406b1 INV: Fixed travis, adds explicit occupation test cases
d1bac5f INV: Started pure python test cases
bd31e5c de-magic methods
a6d1259 patch up docs build for inversion
f55add4 update samples
e90f98f INV: Patches up USAP0 for the inversion changes
fc96674 INV: Cleans up init and finalize scripts
5cecda6 attempt to handle Intel/Mac/Clang/C++11
c3e9265 fix up sowreap test cases
20a3770 get anonymous basis sets working again. qt passes.
bc7cfbc unused basis machinery
738666a fix iequals to match boost::iequals behaviour. cast char* to std::string to accomodate.
dbd7759 Do not perform GCC version test when using Intel compilers on Mac
fb91f16 x2c2 & x2c3 working. rel_basis --> basis_x2c --> basis_relativistic. link dkh in properly.
896e02a INV: Fixes isapt1 test case
76d76c6 INV: First pass a dft docs
0408b58 INV: Fixed DF_SCF_GUESS basis construction directive
06c55a5 INV: DF_BASIS_SCF only originates from SCF for DF cases, fixes several complex input bugs
d4bfcde INV: Fixes pywrap-all errors
2632edf INV: General SCF casting and occupation cleanup.
af48a8b inplace option doesn't need psidatadir/-l set
45e83fc INV: X2C mintshelper interface should work if x2c basis is provided
34c6e26 fix dftd3 import. inplace needn't be objdir.
3610432 decontract working. some x2c read_options changes.
d727e66 remove some unused psimrcc and liboptions files
26494a8 INV: May fix freqeuncy seg faults
3316b26 INV: SCF guess is stable for castup and projection together now
6d6cb18 INV: Basis projection now works correctly
c152863 Added 3coverlap integrals to libmints
5b057b2 INV: nthread input must be int
e90855b use qcdb basislist, remove p4utils one. fix docs-bases.
2903cc6 only install *py driver files. fix plugin imports in psithon2-s
5a3c294 add quicktest caspt2 fixes psi4/psi4#474
ec9881c create docs attic. remove some unused files or shift to attic
bb5f607 fix three database test cases
da74122 INV: Updates pybind11 inheritance
b5b83c2 INV: Plethora of minor fixes
aa9a1aa build doxygen again
f3b4438 clear away old files and doc/progman
0dc08aa add license for outer psi4/
e6cb178 license files w/i psi4/
c7c8a3d INV: Cleans up a miriad of errors
d59988f INV: General bug fixes for currently failing test cases
5e70e2c INV: Tweaks to the travis run scripts.
91ef02c INV: Import erro correctly raised when not running in-place
5a72a08 INV: Rework of running in place again.
782929c INV: Tweaked travis output for better reading, miriad of bug fixes
5254013 print verbose to outfile, align dashes
73b589c psi4core.so --> core.so
cfb9900 reform PSIDATADIR. baked-in c-side no more, managed by envvar for basis parser's sake
f4d5cad bump pybind11 to head, print import error
16d34ec INV: Actually need to init those variables, should invert that
fdb1483 INV: Fixes to run psi4 options and registration of numpy files
1b66ac9 INV: Now cleans up numpy files at exit
15acc91 INV: Output is redirected to a file
1093201 INV: First pass at SCF READ
50ed759 all the accumulated docs changes
e8f2f78 psi4 colors, fix gradient('mp2/cc-pvdz + D:ccsd(t)/sto-3g')
25bae72 docs updates: theme, cmake, autodoc
5ce5f27 docs image file organizing
3faf4b0 various docs updates - wording, links, standardization
2f5aa2b substantial docs styling refresh
70ad8eb move _nbody_gufunc to nbody_gufunc
8ea0140 psi4 theme as extension to cloud theme, so remove much redundancy
07dd009 fix to work with sphinx 1.4 (what started this overhaul)
577638d replace old (~1.4) cloud theme with new 1.7.1 one
75fb611 INV: Reworked installed psi4 module
d2fada5 INV: Fixes PSIDATADIR export issue, pyconstruct issues, limits travis for now
804edfd INV: Dispersion should no longer seg fault on exit, fixed many pyconstucts
94bc7f8 INV: Fixes nbody and cbs wrappers
3a26ae0 INV: Matrix now has a numpy read/write
c64ae94 INV: Numpy read/write of orbitals
4b96fbe INV: Fixed run_psi4 environment
9b9895a INV: Reworked run_psi4 script with relative import guessing.
a59a619 INV: Removes {deriv,mints}_wrapper C++ modules
60faa1b Adds PSI4_CURRENT_FUNCTION
9416501 INV: Cleaup and import triage
50c17e2 INV: Better relative python imports
57aadf4 INV: Simple energy scripts now work
33b3e9d INV: Psi4 is now inverted.
679072c INV: Basis set is no longer parsed C-side
333ae9e INV: Bug fixes from dispersion inversion
969f552 INV: DFT-D Gradients work again
29e2f29 INV: Reworked dispersion so that it is no longer C side, paved the way for libXC, could use more cleanup.
af141db DFMP2 timers are now correct
c59f501 Merge pull request #479 from jgonthier/USAPT
37931f2 Merge branch 'master' into USAPT
4c91d3a Merge pull request #480 from jgonthier/SAPT_Psivars
3524414 FISAPT Psivars: replace E by ENERGY
2530e8b USAPT0 licence headers and output corrections.
20959e0 Adding accents in the SAPT docs.
7a43ef8 Add dHF components of SAPT to PSI vars.
0a2bd42 SAPT0(UHF) docs and options updated.
7e05cd9 Correct failing sapt8 test case.
7e49972 Adapting USAPT code to CMR - KTB changes
d8575f8 Variable Python export + debug
9f76c93 Added error message if symmetry different from C1.
41b9508 Fixing USAPT0 documentation.
5d41170 Added sapt test cases to CMake file.
b0b9313 Fix stability test case.
9b99658 ROHF orbitals are partially supported in USAPT0.
5a8dfd0 Documentation and test case for USAPT0.
3ed77bb The USAPT0 source files may be needed.
2992310 Initial commit for USAPT0 code.
48013c4 Merge branch 'master' of github.com:psi4/psi4
192302e Merge pull request #478 from fevangelista/master
dd1b2fb Merge remote-tracking branch 'upstream/master'
60e3ab4 Remove functions from mrcc.h.
e1730a5 update install instructions
e180445 Update README.md [ci skip]
2c7776d Merge pull request #471 from loriab/pw86_x
750f314 Merge branch 'master' into pw86_x
cd0f52e Merge pull request #473 from loriab/pr465
7145677 Merge branch 'master' into pr465
75ffcb6 back to nullptr
47cab33 Merge pull request #470 from loriab/fsapt
5618cd5 Merge pull request #472 from loriab/novirtual
84641e5 Fixed SCF MOWrite and Molden Write
77e011e fix up novirtual writing py-side, perhaps
a50cf7a updated call to molden writer in driver.py
eb116b5 molden_novirtual -> molden_with_virtual
9e40ad7 use /*- -*/ for comments in read_options.cc
01d27fe added the molden_novirtual option to scf - discard most unoccupied orbitals from the molden file
05e10b1 Merge pull request #469 from loriab/lgtm
3272d37 Code clean-up and error corrections.
72aff28 Corrected passing NULL when expecting shared_ptr argument
7368cfa updated tests/dft1/output.ref
4069bf8 Implemented PW86 exchange and PW86PBE functional
38f84f3 a few mods to fisapt docs that I can detect w/o seeking the built docs
77783ae update samples. docstring f/isapt tests
6c61274 Added a good bit of sphinx docs on FISAPT
17d04f1 Hook up and clean fisapt test makefiles
50236d7 Example of fsapt0 difference analysis
4090e87 Shorter version of tests/isapt1
32da368 Full example of fisapt0
bc08c23 Full example of fsapt0
d72cc7d Short correctness test (1s) of fsapt0
70143bf Remove dependency on absolute path from copy_pymol scripts in fsapt
991825e Removed extra pymol file in fsapt
10079d3 FISAPT does not need INTS_TOLERANCE 0.0 any more (bug fixed in LibFock previously)
c385698 fix psi4/psi4#455 the CBS wild scf issue, again
ef3368d properly configure Looks Good To Me, closes psi4/psi4#459 [ci skip]
b0a1eb3 Merge pull request #442 from ryanmrichard/CMakeRewrite
5fdc40b fill in some dependencies, re-remove scf dir
d119bcf python detection before externals, s'il vous plait
3ca527c make BUILD_SHARED_LIBS mean something
fb8c4a8 only list bins for linking, libs handled through dependency
816e27a pcmsolver working if you hack a few paths, still MODULE
a39a693 moving HAVE_PCMSOLVER & ENABLE_PCMSOLVER to USING_PCMSolver
86af7d6 4th in a series of psio std::string patches. fixes opt5/11 in presence of PSI_SCRATCH
97b0b2a stop clobbering CXX_FLAGS for external projects. result: libefp with general omp build runs again
6b3e17f allow non-std CMAKE_INSTALL_DATADIR for build, test phases of psi4
5e2caf6 KTB: Fixed a bug with DFT V potentials in apps.cc
947d0a1 KTB: KS and HF reference have been collapsed together
fb8f6a9 KTB: DFT SuperFunctional is passed in from python
983344b KTB: Removed C-side SCF wfn factory and moved to python side
7e96888 KTB: Reorganizes and ensures full export of MintsHelper
beb3ed9 KTB: Update SOSCF options to be more canonical
fb9e229 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
277f3f4 Removes unused header files
2ecdc23 update external refs after cmake share pass
7b3d7aa mini build docs in CM.txt, used CMAKE_CXX_STANDARD where available
8a2d471 initial cmake work on PCMSolver - still MODULE - almost certainly in broken state
c1a0e84 Some cmake cleanup
a375c17 Removes restrict from libfock and libmints
128186f Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
686a716 Compute guess hessian with gradients. Fixes psi4/psi4#463
0d35fd5 fix gdma1 test case
4f9a31d Reverts Python detection back to 'old' style
f314c80 KTB: Moved around psi4numpy test folders
e597dd9 trackback is back. now who wants to git bisect pybind11?
3d70ff5 shared libpsi4, pybind11 as target
13664c2 resolve rest of PSI_SCRATCH, particularly fnocc, issues
e40423f Merge branch 'CMakeRewrite-KillTheBoost' of https://github.com/jturney/psi4 into CMakeRewrite-KillTheBoost
dd324d3 Should hopefully resolve SAPT issues
3a79839 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
1503282 Should resolve PSI_SCRATCH errors
2096c53 remove executable_suffix, rename psi4 target to psi4-lib, cease printing PSI4DATADIR, since we killed off that variant
8f83ba2 KTB: Fixes Matrix name error
cfc2498 KTB: Small changes in how custom numpy shapes are exported
ae00e48 KTB: Python tweaks, psi4numpy test cases
8da51cd fix up mints for pybind11 stl_bind update
f28e0f2 try a new findpython that will get matched interp/lib and provide site-packages
f9ea2b4 standardize pybind11 namespace
a6be9a2 change psi4/pybind11.h from angle to quote include
160f191 remove old indep-repo git tags from mcscf and psimrcc
54ca040 adjust options binding to array>int>double>string as Andy recommends
2d7b44c Moves PyBind11 back to external and it works with plugins :)
626a805 Auto populate plugins sources into CMakeLists.txt
1e453a4 Updates plugin templates
8cd352f Make the external field check in findif consistent
bc3ec02 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
bf00e40 Removes the plugin Makefile.template and generator statements
bc68eaf fix dmrg/ci-h2o by supressing conv double check
a8ccd46 Fixes creating a new CMakeLists.txt for existing plugins
3b61ede new options test case. update samples.
2816bfc Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
a314d44 Adds new plugin system
292f239 try to get back travis checkmark
a86794a KTB: fix cubeprop and sapt simultaneously through judicious synchronization
7c8b4db KTB: Fixes nbody and oeprop wrapper issues
50e4e89 KTB: Fixes Molden error and part of extern1
76c8a8f fix up chemps2 src
8f477c5 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
c50c8cd Adds default constructor to py::ExternalPotential; and fixes extern1 test case
4203881 KTB: Dynamic variable binds are now local to a class using the cdict attribute
d8b3d11 KTB: PyBuff be gone
1026ae3 Merge branch 'CMakeRewrite-KillTheBoost' of https://github.com/jturney/psi4 into CMakeRewrite-KillTheBoost
59d0961 Numpy array interface should be fixed
0cd8e69 just suppress openmp for libefp. update a few more docs paths.
8e626c1 update pybind detection and include dir
d7a4424 suppress trailing whitespace
77a16fb enforce GNUInstallDirs for bin, lib, include
fc91f18 adjust STAGED to more convenient cmake var. use gnuinstalldirs for docs.
df3b91d update samples
2ab77f5 fix_orientation(1) --> (True). All pywrap tests pass.
fd50659 modernize add-on test adding and messaging in cmake
dd82b03 obvious autodoc adjustements to new directory structure
0fc2487 update samples
8c343bd move gdma test to indep dir. prep empty dir for dkh tests.
c318983 all libefp tests working
b3af08e Bumped clang number to the newly-released 3.9.
d3fac43 adjust make_absolute error checking. 3/5 efp tests pass.
0d40548 Adds missing header file
251900c Use the path before it is deleted.
5d9b64a Code clean-up and error corrections.
078df44 Corrected passing NULL when expecting shared_ptr argument
2eeb2f8 add versions to found msgs. add notice to test casess
ded686d detect or build chemps2
870c739 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
8a1299a Removes the maxiter=1 case; it wasn't checked anyway
bdf0ae3 patch to aio_handler.cc; may need to be rewritten
a53d430 Merge branch 'CMakeRewrite-KillTheBoost' of https://github.com/jturney/psi4 into CMakeRewrite-KillTheBoost
8998097 Returning non-shared_ptr wrapped objects and vector of objects now work
797cc28 fix libefp repo path
49fea56 You must remember to initialize variables in a for loop
ef0514d Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
5c84f2c Don't throw exception in make_absolute if file or path doesn't exist
65165a6 remove PSI4DATADIR
33bb879 require intel 16, appleclang 6.1, clang 3.6
849cb3c More checks for external potential
b47b98d Removes another reference to scf callbacks
92fafe8 Adds external potential safety check to scf_grad
89f6f47 Adds wrapper to allow the nbody routines to work
e782906 Function should return value
007f7b3 Renames path::basename to path::stem to avoid macro conflicts
3c6354a Adds libfilesystem and updates code to use it; Removes remaining vestiges of boost
aed9717 fix empty envvar segfault problem (e.g., ">>> ASDF=  psi4 --help")
d527c50 Added OEProp to Wavefunction, to allow us to attach one in python.
bf0c9de Removed problematic fortran compiler to keep Travis happy.
2e36d08 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
958ce00 Fixed array option handling, and reordered int/double option setting.
5c35f56 Adds missing default args to export. All mints* tests should now pass
c47ff88 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
38231f4 Fixes OEProp errors; all but one mints tests pass
3f95ab5 Fixed fortran compiler specification in Travis.
627949e Removed libint tarballs.
fc8b0ee Updated clang3.5->clang3.6, because the former doesn't seem to work.
6a8faeb Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
1dc1853 Updated unit checking regex, to fix mints4.
3fea748 build pybind11 with all-intel compilers
82084af Small fix to Travis configuration.
1352336 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
48d3f81 Attemping to use pre-rolled libint with Travis.
9d73a0c Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
cc6fb6e Adds CONV and TOL checks to double options
ae2c900 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
2884b6d Added temp libint files TO BE REMOVED LATER.
2886bcf Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
8347488 Basis set fixes
aa76a3f Added missing header to resolve clang 3.5 problem.
6b0eeed Updated Travis build to use newer GCC versions.
6da3bb2 Removed more references to Boost in build machinery.
008adf8 Removed Boost references from Travis setup.
336e060 BOOST BE GONE
496f2de Removed more boost references.
5d889d3 Removed Boost MPI code.
c41bb81 Removed boost from psi_start.
a30d441 Fixed parenthesis placement bug in oeprop.
3412d4a KTB: Fixes shared_ptr issue, now all shared_ptr's are registered
07d7c5f KTB Python now has a proper traceback
1d6f275 KTB Python side now evaluates correctly
f300c85 KTB: Psi4 now compiles again
4bc15ad Merge branch 'CMakeRewrite-KillTheBoost' of https://github.com/jturney/psi4 into CMakeRewrite-KillTheBoost
126f2bc static and default args for functional, oeprop, psio exports
e2cf76d export_mints.cc compiles
9c5fff1 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
2dea2c7 pybind11 down to molecule
667a0e1 KTB Last half of export_mints.cc
3122e33 KTB: Compiles up to export_mints
aab99e2 Merge branch 'CMakeRewrite-KillTheBoost' of https://github.com/jturney/psi4 into CMakeRewrite-KillTheBoost
50527e7 install pybind11 eval.h
2077024 Python.cc scoping
e6266cc Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
a1832f5 Updated exception handling.
a703a9a Closed out more python.cc errors
4a5e6a8 More changes towards getting python.cc up and running.
2399ce5 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
53354c3 Updated py->C++ conversions.
a4a8403 Merge branch 'CMakeRewrite-KillTheBoost' of github.com:jturney/psi4 into CMakeRewrite-KillTheBoost
27c86ec Converted some export_*
bb3dcbe Merge branch 'CMakeRewrite-KillTheBoost' of https://github.com/jturney/psi4 into CMakeRewrite-KillTheBoost
019424f tentative conversions of functional oeprop psio
6393261 First pybind11 python.cc pass
6a9c977 Adds back boost....
aed848b Adds missing header files.
a82aa38 Adds compiler version check
2cf04f5 Stray boost_external make it back in.
71b022a First pass at Kill the Boost
7e467a9 Removes unneeded lines from CMakeLists.txt
4eabb62 use correct libefp branch
5d93d35 close parenthesis
f310ffd make external libefp fragments available to PSIDATADIR fixes psi4/libefp#3
63c5b93 farewell, internal efp fragments
b6b4bb2 remove liberd source
82fd3dc remove DKH source
e0ac3b3 warn/error about liberd. remove untesting tests.
36960b8 fix OpenMP that was broken in the presence of Fortran
03cb4a2 build/detect liberd and dkh. alphabetize addons.
9dae95a mute install Up-to-date messages. fix when Fortran compiler not spec.
3ffeeca Fixes boost with intel compiler
437c707 External Boost was not honoring user requested compiler; plus fixed a typo.
3d075fd The Boost external project was not respecting user specified compiler
a50cc35 Trying to get Travis builds to work
a9111fc Merges in Lori's changes
cd4874b psi4.a -> libpsi4.a (had lost the lib prefix)
c2d201c Moves install of psi4Config.cmake to share/psi4/psi4Config.cmake
9221d93 Moves the install commands for include and share up one level
b05ed2d I think I found all references to PSIDATADIR in the compile side of things
e33d821 'shared' now installed in proper place
cecd35c Moves src/lib/* and src/bin/* to src/psi4/* and others
913426a copy_if_different: gitversion.h; do this temporarily
de7647a Changes header file installation location
8154af2 checked to compile cleanly. switch some link libs to private. handle fortran less forcefully.
8b22faa Moves include/*.h to include/psi4/*.h
0840a1c update external repos
ac1e011 backport some cmake handling from the externals
4f067d0 fix missing insufficient ERI AM messages
ef0823a use MAX_AM_ERI instead of dual-use LIBINT_MAX_AM
bae155f remove libint/libderiv source
e24bbcf probable min changeset for interfacing detected libint
4e2e253 remove nominal/slight libint.h dependence in cc* codes
934cd52 remove libefp source
7bc9f44 optionalize openmp, rearrange CM a bit
29d3564 interface libefp with exported target
15509dc expunge gdma source
b59a141 gdma fully working. testing ext-a, ext-so, int-a, int-so
7cb580b stop building psi4.so in psi4_main. start to convert to targets in psi4-core CM. rid unneeded opts.
eb97fc4 a gdma that exports its target. works for so both extproj and detected
9fb10ba Fixes PUBLIC v. INTERFACE issue raised by @bennybp
94abdfd Fixes bugs raised by @bennybp
e6f960f Fixes issues raised by @bennybp and @andysim
1c2e36e Removes Accelerate checks and add BLAS flags.
c1f5f02 Fixes build_type bug found by @jturney
80e83d4 Fixes build_type bug found by @jturney
00a94fb Seriously Distelli?
6424fe3 Distelli are you happy now?
41aded5 Pulls in new CMake macros
0d8b239 updated Psi4Macros from Lori's libint
2a83d65 Plugins work
f49cdde various build fixes
d846a43 Some macro clean-up
81ecaba Mac can now use accelerate
63617e9 Chemps2 works
874e195 Should allow testing from build dir
af80e66 Updated BLAS detection
97c5cd8 CheMPS2 quasi works
060b3d8 plugin writing py-side. not hooked up.
d163b46 fix libint_am passing. few arrangement and spelling tweaks.
3d176e1 The bundled Boost is not built in parallel, with debug flags, to speed up testing.
3ab3ff1 fix versioning in docs
8a9afc5 consolidate samples in outer dir
63993af updates samples
d22a2d2 consolidate tests in outer dir. patch up docs build for new install path
414fec5 maybe this will properly depend on gitversion.h
31a495a add sortable versioning back. add skeleton of psi4-config
d665036 Revert "Lowered required Boost version, to allow Travis detection to work again."
e6a83f4 Revert "Forgot to roll back the requested Boost version for Psi4 core."
70aa2aa PCMSolver compiles
85b09bc Forgot to roll back the requested Boost version for Psi4 core.
4f7a631 Lowered required Boost version, to allow Travis detection to work again.
71a1280 Rewrite of travis script, to properly control Boost build.
5fb89f8 Trying clang 3.6 instead.
cb76b32 Trying clang 3.7, which will hopefully build Boost on Travis.
711b8a4 Hopefully Boost builds with clang 3.8 in debug mode.
310cc8b Fixed tu4-h2o-freq test.
bc1a8b5 Fixed cbs-xtpl-freq test case, which somehow wasn't merged properly.
2b4ddec Permuted order of Python includes, to compile on OSX.
3cba1c1 Added missing header and turned fnocc2 back
c42b932 rebase complete
3752257 See above
aa623c4 Trying to fix Travis
e3e6af5 C++11 work darn you...
737baa4 Modified install settings
56a1d0d fix docs build, except versioning
8d3359d fix all test cases
9bd7c5f GDMA works
6463455 DKH works
ff1a28d Minor changes to cmake variables
148941e Missed some compiler flags
61f803f Ambit quasi-works
8d35900 ERD works for non-DF jobs
e431b97 Should fix my silly Python2/3 compatability error
aac2703 Adds missing .github folder
687a2f0 Psi4 works with Python3 and is callable from Pulsar (finally)
2dc31a0 Moved GTFock to external
2b16fb4 Python bindings are now available without special compilation
5d6b967 G++ compile now?
1dcd83e Even more verbose logging
a857e0c Still tryin to make gcc 5 happy
9eb8a8d Modify install and add missing include
c6a3e7b added missing header file and install command
0ac1b4e suppressed depreceated declarations
1d5adc4 Added missing librt for clang
2848dab Switch to release because apparently Psi4 has too many warnings in debug for Travis with g++5
689675b Can you find string.h now?
6aa97a7 More verbose logging
7cbbe24 Adjusted build directory
e65d3e0 Hopefully now it builds
0d08969 Missed a )
68927e2 Fixed some compiler options
7362136 Try to fix travis
5226132 Build works with external boost
1aaf694 Most Tests work
151ae1f Have a working executable
7c85138 Cleaned up some linker problems
6896c84 Almost have an executable
58c151e Rebase complete
16efc83 Missed file
c36bdd3 Almost done
66f4159 through bin/dfocc
1135b5d missed files
5614f5a done with lib and a bit of bin
e07d645 boost, deriv, int, done, half of mints
22dbceb resolved conflicts
1834da5 Merge pull request #451 from loriab/metamac
104a0aa fix partial freq by analytic hessian. elaborate xtpl syntax for X+d basis sets.
c2557ce Merge pull request #447 from andysim/oeprop
2f7c900 Merge branch 'oeprop' of github.com:andysim/psi4 into oeprop
51d4332 Added small manual section describing grid properties, which also updated many samples.
f04f23d Merge branch 'master' into oeprop
86268e1 Grid ESP and field values are passed back to Python, with a new prop4 test to demonstrate.
199aec3 Merge pull request #437 from andysim/hessians
4948743 Fixed bugs in OEProp multipole, potential and field codes.
14f8e34 Added Hessian writing code to analytic driver, to fix broken opt-irc-2 test.
f998fcd Merge branch 'master' of github.com:psi4/psi4 into hessians
75dcba1 Added analytic DF Hessians, and updated test cases accordingly.
413a651 Merge pull request #443 from jgonthier/FISAPT
8680181 Merge pull request #441 from psi-rking/interfrag
86b2c7d Merge pull request #438 from aoterodelaroza/master
5cf205d Update introduction.rst
84321c1 Reimplemented b86bpbe and added test in dft1.
300b6fe Hacked in a temporary freq code for analytic Hessians (H/T @dgasmith), and also force finite differences for all DF RHF tests.  These changes should be reverted as soon as DF SCF Hessians are available.
e560544 Modified output for FISAPT.
6e136e8 Symmetry removal flag moved upstream in CPHF code, to remove uninitialized value problem.
82b986d Merge branch 'master' of github.com:psi4/psi4 into hessians
25197af Fixed symmetry bug in RHF Hessians, hooked into the driver, implemented out-of-core Fock derivatives, and updated test case.
78ff78b renamed test case.
0e6d013 working multi-fragment optimizations with user-specified reference points, with 3 test cases.  Shouldn't change default behavior, which remains super-molecule approach.
b636305 tweaked RFO to work when Delta-E is very small for interfragment optimizations
35a91ea standardized variable name to match user argument
b977f23 renamed test case.
09da222 working multi-fragment optimizations with user-specified reference points, with 3 test cases.  Shouldn't change default behavior, which remains super-molecule approach.
b6198bc tweaked RFO to work when Delta-E is very small for interfragment optimizations
73193a3 Fixed very broken interfragment coordinates used when frag_mode=MULTI and distinct molecules are present.
d5fe356 standardized variable name to match user argument
4fdb046 Merge pull request #440 from robertodr/update_pcmsolver
98103ce Update PCMSolver to its v1.1.4
7f464b9 Merge pull request #439 from andysim/newclang
06f86f8 Bumped Clang Travis test to clang-3.8 from clang-3.7
3376392 Merge branch 'master' into master
9552731 Fixed bug in spherical Hessians, and added test.
e2a8225 Implemented B86B exchange and B86BPBE exchange-correlation functionals.
88a9a5a Added simple Hessian test, and removed some junk printing.
a913c25 Merge branch 'master' of github.com:psi4/psi4 into hessians
2c14dbf RHF Cartesian Hessians working, finally.
259efab Merge pull request #436 from wpoely86/ambit
abf6c69 Use ENABLE_AMBIT instead of AMBIT_FOUND
9999eb4 Don't build ambit plugin if it's not found.
d2243ef sm. docs update
7c82942 Merge pull request #435 from loriab/metamac
4575316 reduce sapt6 test for travis's sake. few more docs.
a9c9332 Merge pull request #434 from robertodr/update_pcmsolver
e08bd06 Merge branch 'master' into update_pcmsolver
ec9850b Update PCMSolver to its version 1.1.3
3e765ef Merge pull request #433 from loriab/metamac
aa3c49a some conda docs [ci skip]
079eb90 fix test case and give travis another chance
19542ac sapt psivar docs updating
87aafe3 consider dmp2 in sapt printout. remove totals psivar computing from c-side to py-side. generalize py-side sapt psivar computing to non=1.0 alpha
209b4b4 rename some sapt psivars
3d50119 update sapt test for new psivars. samples, too
3f2e9a4 i defy misbehaving sapt psivars to get past this tests
94a3f8b compute general label sapt psivars at the driver. reenable ssapt0 so can return vals
efe4c89 Merge pull request #431 from loriab/metamac
5d59765 llvm has returned to us! reenable travis
ce235b5 stop installing internally built boost libs
bc388f1 better ambit tag
b108e61 need a commit
cbe74bb Merge pull request #430 from loriab/metamac
c04ae48 test actual variant plugins. make ambit plugin work w/input.
66197f8 compute version for 1.0rc2
e4af1d9 bump ambit and chemps2 tags
3962e24 Merge pull request #429 from bozkaya/master
8123d33 Fixing DF-MP3
a9bf21f NBody: Minor docs tweaks
e8af910 Merge pull request #427 from loriab/metamac
700c85e add docs for CheMPS2, closes psi4/psi4#150
4b1b512 add test descriptions so they get indexed in docs
3282e00 redo psi4 dmrg keywords to align with chemps2 binary as per psi4/psi4#150
c7e0f1c update dmrg samples
a0a6be5 change dmrg test keywords. add natural-orbital test.
adf503b fixes psi4/psi4#414
0109c23 fix plugin includes for umpteenth time. install iwl.hpp
ba71b37 Merge pull request #426 from loriab/metamac
d79c960 convert n_body docstring format. update dftd3m package
817ebf5 make docs build work again
9be0e47 Merge pull request #422 from susilehtola/master
92fb8be Use scale() and axpy() instead of for loops as suggested by dgasmith.
cee7610 Merge branch 'master' into master
69baa08 Merge pull request #425 from loriab/metamac
d614f04 rollback detect dynamic Boost (seems to cause problems with inherited Boost.Python classes). Install Boost headers and libs when custom_boost. Notes on psi4.so formation with static Intel
3234253 The total density needs to be updated as well for consistency.
55211c3 Implement damping for UHF, ROHF and CUHF references.
2f8654f Fix typo.
24189b1 Merge pull request #413 from loriab/metamac
1a081cb allow plugin Makefiles to find basic psi4 headers from installed psi4 fixing psi4/psi4#410
11c8d2c make plugin templates run again
36fdb76 MP2 plugin iwl call tweak
8256731 update py psifiles. remove libfrag options. fig efp options parsing.
348e859 fix mollerplesset plugin IWL issue, thanks Eugene!
2449c12 update samples
6cfe006 notify when samples test case can't be expected to work
ecf2280 generate chemps2 samples
147e51b interim ambit source
73a5ee7 temp ambit detection so I can get a patch
4fc45c9 switch Boost to shared if detect & static if internal
6e2f3ee install psi4.so to site-packages. fix ambit detection.
10ff9d3 Merge pull request #406 from edeprince3/labsandbox
5fd8f43 Merge pull request #412 from dgasmith/release_tweaks
ce03dee Deriv: Removed the 'binary' call of deriv and switched to the library call
7d06e17 adds function to indicate in deriv() that the opdm/tpdm back transformation is already done
77d1799 NumPy tweaks, allows access to a view through the .np attribute
143c19a CI and MCSCF now raise an error if not converged, closes #394
28c1a44 NumPy will now throw an import error with possible solutions
8fc6a2f Minor tweaks to the nbody wrapper
57f2f49 Merge pull request #409 from robertodr/hotfix_pcm
52a3a1e Merge branch 'master' into hotfix_pcm
69fd48e Fix definition of host_writer for PCMSolver
e82790a Cholesky improvements (#405)
a402631 Bump git tag for PCMSolver
3933d76 Merge pull request #400 from dgasmith/sad_update
a95eb4f Fixed incorrect usage of delete in fnocc
dca79c5 SAD: Now always uses SAD-FIT as the auxiliary basis (a truncated Weigend-fit basis)
6d97ce0 SCF Guess: RHF -> SAD, ROHF/UHF -> GWH by default
a5bd5c2 SCF Guess: RHF -> SAD, ROHF/UHF -> GWH by default
462aada SAD: Added fractional occupations
534b683 SAD: Will now correctly identify custom basis sets
a110bec Nbody: Added new nbody docs
47a4754 Added the Weigand J fit auxiliary basis
ad7bf35 SAD: Now uses the DirectJK object, many times faster
fd1ad8e SAD: Added DIIS so that metals converge instead of running 50 iterations
f39200e SAD: Gave this code a 2016 facelift
d788105 Merge pull request #383 from loriab/lastminute
d3098b2 Merge pull request #403 from jgonthier/SAPT_correction
9b48881 Fix SAPT2+(3)dMP2 in proc.py
7ce884a missed fixing top-level license
4017a57 clarify dftd3/dftd3m. fix d3m/d3mbj reference.
514d695 reactivate d3m and d3mbj, fix test case, update docs
84d0b5a fix dftd3 subprocess call error  execve() arg 3
22948c1 Merge pull request #388 from dgasmith/dmrg_v17
ffdc87d Merge branch 'master' into dmrg_v17
7bca7fc Merge pull request #401 from loriab/argparse
1761bd9 Merge pull request #399 from jgonthier/master
1594ce2 examples in setup for args that might be interpreted as short-name args
b004bd0 fix psi4-config issue that made it useless for conda includes
2df1346 add testable input (test.in) alongside input.dat in samples. update py-psifiles.
c2eaca7 Avoid passing NULL instead of shared_ptr
d9401e7 Merge pull request #395 from amjames/roa-reorganize
0d26297 add testable counterparts to samples
6bfba5c update samples, mostly with #TEST
26ad7e5 properly #TEST the test cases
f3e0d58 Merge branch 'master' into roa-reorganize
7a082fc Merge pull request #397 from dgasmith/llvm_travis_patch
48ea34b Stops clang CI builds until LLVM hosts their compilers again
5d2363c Merge pull request #387 from jgonthier/PK_rewrite
5b5d16d Merge pull request #389 from dgasmith/casscf_fix
5e499f6 Merge branch 'hessians' of github.com:psi4/psi4private into hessians
af90e88 fixes typo in ParsingError class. I should have tried to trigger one of these before commiting, boo me.
b586183 Renames tensor_helpers to avoid confusion with matrix/tensor objects
abe7895 Adds ParsingError to p4util/exceptions.py, used in  tensor_helper.py
a713885 Removes hard coded information from findif_reponse_utils module
04315cf  fixes errors in docstrings
16d70d1  removed zpvc_rotaion driver from proc.py
0a0f553  removed repeated imports
a072cf3 Add memory safety factor for PK.
5241348 Updated doc-strings
6d13a09 findif_response_utils/* now pep8 compliant
5013bda  removed call to zpvc_driver in proc.pty
9553dc6 New Branch for PR, removing zpvc_driver files/references.
51912c8  fixed typos in roa.py and findif_response_utils module
a7c640d  need to do the path hack before importing findif_response_utils module
f8a5aa9  moved from __future__ imports to the top, pep8 shows this as an error but python wont run without them at the top of all other imports
7dd64b4  added zero point vibrational correction to optical rotation using new run_zpvc_rotation.py driver to proc.py
3ffb29b Adds Driver level function for managing distributed ZPVC to OR
89ba253 roa.py now pep8 -r --ignore=E501 compliant
8323b28 Removes redundant code from roa.py adds back up of results
0e98fbb Removed depreciated argument from db_helper generate_inputs()
b70f43a Begins reorganization of code from roa.py
6bdb5b8 Initial commit for ZPVC to optical rotation driver.
d7d9894 CIWave: Fixes egregious memory leak in SEM. Only effected computations when MAXITER was very large
6fbcf99 Fixes issue #392. Sets default psi4rc to `/tmp`.
a6f149f Merge pull request #390 from bwb314/scale_fsapt
2afd5b6 fixes #392 (I love easy fixes)
fcadc44 PK: correction of memory bug for large files.
62f0636 Correction for the set_print() function.
ae835d2 PK rewrite minor proc tweak to fix Travis
77bfc90 Minor fixes to FISAPT code
5fce0a8 Added proc_util routines to handle JK symmetric density and IWL write cases.
90dcf14 PK rewrite: Fixes OMP error and adds non-symmetric density test cases.
fb81935 Added license and fixed units for printing
9ae73da Added changes to reflect current exchange-scaling scheme for F-SAPT
b4e69b9 Minor typo fix.
6d4ceb9 PK integrals: corrections after rebasing.
abbdc67 PK integrals fully support wK matrix formation.
bb7783c PK integrals: non sym. density matrices bug fixes.
fc87cb3 Asymmetric density matrices for PK.
23a8a4a Added sieving for PK integrals.
0bd14bf PK integrals clean up and debug.
c8a7947 Finishing PK code clean-up: thread workers done.
75a3b59 PK code refactoring done for all algorithm classes.
797ec3a Overhaul of new PK code algo. in-core and reorder.
035228e Third algorithm for PK implemented. Bugfix started.
5b8c01a PK: IWL file for AO integral written by buckets.
f329d4a PK: Corrections to in core + new IWL algorithm.
6eb05cc In core PK implementation, no debugging done.
eb72fdb Bugfixes for PK integrals, added memory option.
8f8c13f New PK code version, no thread communication.
fda0e6b PK integrals: added simple sieving and timing info.
fb15a46 PK integrals: various corrections and bugfixes
3a2346b Finalized PK prototype, non tested.
e5efd7f Modify AIOHandler for JobIDs, set up PK reading.
db06e98 PK: added writing of ordered integrals to disk.
d92efd2 Updated ChemPS2 to v1.7
c4405e5 PK: added task list, integral comput. and buffer
a98d5c0 Prototype OpenMP parallel code for PK integrals.
9c3b398 Improved Psi4 timer, detailed time for PK integrals.
460b52a New file writing strategy avoiding IWL for PK.
34de6d7 Initial Yoshimine sorting code for PK.
562d08c Merge pull request #382 from bozkaya/master
2a0ffa4 Some minor revisions
b00f239 Merge pull request #381 from jgonthier/master
2edacee Final SCF printing after stability analysis.
946d3fd remove unused conda recipes that could deceive readers. mostly to trigger a version increment.
439dfa4 Merge pull request #380 from loriab/lastminute
3a8eb79 end of file updates and modify version slightly for rc
aa09710 Merge pull request #379 from loriab/lastminute
2ca07f5 PSI4 --> Psi4, last of the non-comments
d7f5723 few more licence headers
66630ce pass wfn to post hooks in a few more places
00340f4 Merge branch 'loriab-master'
d4d1f21 Merge branch 'master' of https://github.com/loriab/psi4 into loriab-master
6e6f86f Merge pull request #378 from edeprince3/master
92df78c changes PYTHON_INTERPRETER to PYTHON_EXECUTABLE
1f92033 Merge pull request #376 from loriab/v2rdm
d867289 auto-import v2rdm_casscf, if available
ff1b316 add extra check to pywrap-all. update samples.
1921240 pad installed includes by lib or bin
e909666 install (psi4) headers properly
6902184 more driver reorg docs cleanup
2a3a1f2 quick pass at docs wrappers refs. update samples.
54c109e pass wfn so csx4psi can do its work. remove pyparsing.
8d28c77 Merge pull request #373 from dgasmith/numpy_support
af00807 NumPy: Adds ability to convert dense numpy arrays to dense matrices by dropping zero elements
c14eefb NumPy: Adds ability to convert irreped psi4 objects to dense arrays
55b9dfb NumPy: from_array and to_array interfaces for Matrix and Vector objects
b134048 Extends molden wrapper to support natural orbitals from CI Wavefunctions
8baa1c6 Merge pull request #375 from loriab/workday
5b023fc Merge pull request #374 from dgasmith/delta_text_parsing
0f0b525 N-Body: Turns off integral saving for now (bugs out in loop) also prevents bsse_type from being accidently coverted to bool
a6fdb1e Fixes mollerplesset2 plugin example after procedure changes
e24cba1 CBS Wrapper: Enables a single delta correction for string based input
8da8bef old misc changes
1c9d5ab Merge pull request #372 from dgasmith/ciwave
c09ee96 CIWave: Removed deprecated options
0aebbb6 CIWave: Cleans up CI properties, now always computes dipole at the end of MCSCF
1a2a3c1 CIWave: Merged master into current branch
a3e2248 CIWave: All one electron integrals are now flat arrays, minor numpy improvements to CI
24bfd70 Merge pull request #365 from dgasmith/cbs_wrapper
af0a612 Cleaned incorrect CBS printing
374f2ee Tweak freq case to get around angular momentum travis issue
24ecdc4 Lowered quicktest angular momentum requirements, patched up pywrap-opt-sowreap runner
9a3c3645 Merged changes from upstream/master
86fd7cf N-Body printing cleanup
86fa939 CBS Wrapper: pywrap-opt-sowreap works if you run it by hand, script needs tweaking. Deprecating from shorttest for now
635284a CBS Wrapper: Fixed up cbs-xtpl-func test case with arbitrary function dertype logic
24ed8cd Autodocs will now build after procedure revamp
467d6a5 xtpl printing and pep changes
a3f13fe meaningful changes to imports, fix sowreap for freq
1b87cd5 add routing comments, printing to convcrit
1a8f58f localize some cbs helper fns. change highest_1 treatment.
984e5b2 a nice test case we should persuade to work
37a7579 patch up a few more tests, mostly plugin imports
13b91b9 finish chopping up wrappers.py into database and autofrag
ef109a4 update tests syntax. correct mp2 grad refs. add 'manage' scripts for convenient sowreap testing.
a45730b update dcft capabilities as testified by @ssh2
dad1d6b Merge pull request #370 from loriab/workday
00b3465 rework capabilities table
51853c5 pass hdf5 libs to ambit
b3bf8f6 update conda and plugin docs
49da486 move plugin Makefile configuring from multiple templates into cmake
4209c21 Merge pull request #369 from ryanmrichard/mpi_fix
c98178b Merge pull request #368 from bozkaya/master
f187acb Fixed issue raised by Lori
081823f CBS Wrapper: Tweaks to make cbs function run
3dee56a CBS Wrapper: Gradient now considers finite difference of extrapolated energies
e962546 CBS Wrapper: Patches up several failing pywrap test cases
f3d4c51 NBody Wrapper: Cleans up nbody after previous revisions, adds a test case
46d309e CBS Wrapper: Cleaned up after recent changes
36d66c8 CBS Wrapper: Cleaned up all loose ends, driver isnds, cbs reorganization is complete
c023709 CBS Wrapper: String based cbs now uses cbs_wrapper under the hood
1beb8e1 Removed cbs_wrapper merge conflict
c9e387f Updating introduction.rst
83f4add fix imports so cbs runs
307f30e cbs-xtpl-wrapper test case in imitation of -energy and -gradient, only calling cbs() directly
419c947 cbs() wrapper now works with gradients so ready to be backend to CBS gufunc
07ea190 CBS: Optimization test cases and reworked cbs option passing
4aa1a26 Fixes plugins, gaussian_n, wrappers, and cbs xtpl test cases
7d5599d Merge branch 'cbs_wrapper' of https://github.com/dgasmith/psi4 into cbs_wrapper
18219fe Consolidated the entire procedures table into a single folder
8444096 Merge pull request #366 from fevangelista/francesco
3c4a101 Numpy through apt-get
5db33ce Added numpy to the travis python install
11b548b compatibility changes to driver_util
f43dfde Document Makefile for plugin from binary
6e34f3a Merged psiday changes into current branch
a47eb7e Explicitly handle several kwarg cases
794b497 Merge pull request #364 from loriab/workday
0cdce30 Test cases and closes #169, also general test cleanup
5d27639 switch labels
f5e5ca4 Properties: Cleaned up property routines, finishes and closes #356
ef8a470 replace cast-up, the last remaining olf BasisSet constructor with pyconstruct, fixes psi4/psi4#285
e167d15 fix up licenses in plugin templates dir
074827d fix up return value documentation, fixes psi4/psi4#352
a5ddac8 molecule docs, fixes psi4/psi4#351
f87077c few more updates to energy/gradient docstring tables, fixes psi4/psi4#249
9e5d14c Merge pull request #363 from dgasmith/license_header
c1befe3 Merge branch 'license_header' of https://github.com/dgasmith/psi4 into license_header
e09043a Merged in very large license block change
086bdfb Properties: CI now follows the new properties convention
67414b8 OEProp can now only pull densities from its current source, fixes #193
7fec9db Merge pull request #361 from jgonthier/Scratch_docs
bb1f261 Scratch doc finalization, fixes psi4#109
aa18bf7 Merged master into cbs_wrapper, too many driver changes for a rebase
a29331e Properties: MP2 test cases
fc8abad Properties: DF-MP2 properties updated
1521cdd Merge pull request #362 from loriab/docswork
12bf27d Properties: Updated docs to be commensurate with prop changes
f600a44 Properties: Overhauled SCF prop, DFT prop now actually works
acd515b Merge pull request #360 from jeffschriber/docfix
6fcd872 Merge branch 'license_header' of https://github.com/dgasmith/psi4 into license_header
cfd68e6 Minor tweak to MP2 printing
251e8aa Minor printing cleanup
4c48212 Merge conflicts after two large changes
b5bbc46 Cleaned up unit handeling, should close #357
6072913 remove stray psi4/psi4public refs, fourth bullet fixes psi4/psi4#349
c991657 remove "set global" addressing bullet 3 of psi4/psi4#349
e4ebd5c remove stray df- . first bullet of psi4/psi4#349
8a451bb misc. docs changes
da1367b PBS job file example added
b443f4e Automatic license script
3270154 Updated headers to be consistent and 2015->2016.
d6a4d48 Update docstrings in driver.py, fix psi4/#249
b7178fc Document PSI_SCRATCH env. var.
faefa99 Managed line endings
d549126 Updated headers to be consistent and 2015->2016.
7224974 Psi4rc and scratch sections split
60f8a2b Merge pull request #359 from bwb314/psi_clean_up_day
7aaf51d Removed 'C1 certified'
629751b Spacing
4476446 Merge pull request #358 from fevangelista/francesco
d71bd9f Purged bypass_scf, added wavefunction passing
0ec32e1 Removed include.
544badc Added boilerplate license to all files where headers were missing
e1246b8 Removed MCONDA assignment.
5183884 Adds code to produce a Makefile.conda file.  Needs proper MCONDA path.
361d3a2 Corrected sample code blocks for documentation
467893a Reformatted python error string to mimic conventional python
d908f35 CBS Wrapper: Gradient test cases
94ed83d CBS Wrapper: Extrapolated gradients and associated test cases
f952378 Remove reference to iwl.
aa9014c removed junk file
090f35f made change to instantiate branch
89a7b72 Merge pull request #354 from loriab/docswork
d0254f1 remove redundant lowername-ing
a40472e clean up properties a bit fixes psi4/psi4#336
53f0009 Merge pull request #348 from loriab/b3lyp35
dc7e575 CBS Wrapper: First implementation of NBody energy/gradient/hessian gufunc
5fe535c CBS Wrapper: Cleans up and finalized basis set string parsing
3cd7df5 docs prep
ce9a163 open up managed methods to users. prototype for 249
de1de1e docs readthru clarifications and prep
8914414 work on e(), g(), h(), o(), f() signatures and indexing
806704b add rotational symmetry number keyword. add blank docs page for thermo
893e016 Wfn.energy() not yet reliable. stick to CURRENT ENERGY
68421cb nice thermo & isotope test case with analogs from other programs
9bd9a85 renovate thermo printing with kJ, Cp, & regular component pattern
f6cd67d drop mass info from atomLabel so basis loader can match label. fixes bug where H@2.014 wasn't getting any basis fns. makes isotopologs isoenergetic again
263597b Merge pull request #344 from SebWouters/patch-1
202e4da Merge pull request #343 from loriab/b3lyp35
968300d Bug fix for nmopi[ h ] != smopi[ h ]
ebc9c72 fix some sphinx warnings/errors. should get _static back
2c111aa Merge pull request #339 from loriab/b3lyp35
192add9 explicit labeling of vwn in b3lyp3/5. prune GGA fctls table.
c2853c5 CBS Wrapper: Energy extrapolations fully work + test cases
39ae199 Merge branch 'b3lyp35' of https://github.com/loriab/psi4 into b3lyp35
9df3463 solidify b3lyp5 vwn fctl. elaborate vwn descriptions. add test case.
0148638 New basis extrapolation parsing functionality and  helgaker_scf_3 extrapolation
ab858ae CBS Wrapper: First pass
43f06dc General cleanup of python import handeling
2e2338f Reworked dertype logic into a single function
e8c78cf Simplifies convergence threshold defaults
841e555 General share/python cleanup
f5c8bf1 Merge branch 'master' into b3lyp35
a94b3e4 Merge pull request #330 from loriab/misc-docs
c37649c Merge branch 'master' into misc-docs
3aafe44 Merge pull request #296 from andysim/mrpt
348883a fix near-zero -D3M (#337)
45e5621 re-enable b3lyp5?
57726c9 add kJ and fix printing for cp, nbody, db
8027d5c update sapt docs w/new output. fix sapt read_options docstrings
bcb15db bracket and otherwise reformat units in SAPT printing
d4b2e10 fix the old file11 printing after wfn_pass
89821cb add kJ/mol column to SAPT outputs
4b203d6 psi is an equal-opportunity kJ & kcal shop
3980573 workaround for no-commas-in-basis-sets issue
c0f62f7 gdma docs tidying
8930332 Merge pull request #338 from robertodr/hotfix_pcm
e7181ba Update PCMSolver to v1.1.1
2b4d2c3 Merge branch 'master' into mrpt
9238dce Adds non-relativistic core-valence basis sets for Sc-Zn.
3740188 Merge pull request #334 from kratman/KratzFixes
2dc51d5 Merge pull request #315 from dgasmith/test_ref_refresh
824f1e6 Cleaned up CC printing and updated output.ref's
9679d7b Finished refreshing the 0.5 output.ref's after the DFT print bug fix
1c6940e Fixed print output with null string, via @bennybp
b62f88c Updated Opt test cases via @psi-rkings recommendations
0ce8b7d Refreshed all tests/*/output.ref's for the Psi4 release. dft1, dft2, and docs-dft remain due to specific issues
c10c4054 Merge branch 'master' into mrpt
beebb85 Fixed a couple more newlines
16ce990 Making the Lowdin charge output the same as Mulliken charge output
75d07fb Merge pull request #333 from bwb314/molecule_fix
49ecd7d Added "ATOM" to list of point groups that does not need "n" replaced
3ad5109 Merge pull request #328 from psi-rking/master
f5468c3 Merge pull request #327 from jturney/orbitalspace
3012601 Merge pull request #329 from jturney/setup
5b11783 Fixes os.environ error
bd54adb Merge remote branch 'upstream/master'
8206a69 changed default value for initial fixed coordinate force constant.
9e73272 Resolves bug in OrbitalSpace RIBS and F12 CorrelationFactors.
a0a3703 Merge pull request #325 from jturney/honor-CC
6cecab1 Addresses issue with failed fixed coordinate optimizations. fixes #10
b745f4e Merge branch 'master' into honor-CC
cebd9e5 Merge pull request #323 from andysim/dma
f51ac30 Added documentation for FCHK and GDMA.
41e0148 Added accessor functions to DMA data, and used them to creat a test.
f7d4785 There are no words to describe how much I hate fortran.
9fd88a3 Merge branch 'dma' of github.com:andysim/psi4 into dma
d68bf5b All printing from GDMA is redirected to psi4's output.
2c87bd1 Fixed small errors related to case-sensitive file systems and a double close.
5224685 Added some GDMA options, to allow Psi4 to automatically generate a GDMA keyword file, so the user doesn't have to.
e647ce8 Merge branch 'master' of github.com:psi4/psi4 into dma
99ff55d Added G* formatted checkpoint writer, and initial implementation of Stonee's distributed multipole analysis.
10c6ea0 Merge pull request #320 from CDSherrill/updated_contributors
7550afe Update contributors
9b17abf setup didn't honor CC, CXX, FC from the environment
02f6156 Merge remote-tracking branch 'psi4/master'
35db508 CIWave: Added rotated integrals for one-step computations
8dad6dd Update contributors
6526002 Merge pull request #316 from dgasmith/fix_rasscf_xhost
17d49eb Merge pull request #318 from loriab/sowreap
ea07096 Merge remote-tracking branch 'psi4/master'
df279fd clean up sowreap after wavefunction_pass for db, opt, freq by E, fixes #291
b27c4d2 add freq by finite diff of gradients sow/reap capability, fixes psi4/psi4private#80
72368dd fix sowreap testing machinery for opt, add freq by G sowreap test, tweak sowreap tests
e0335b6 accumulate opt info in .1 for cbs fd E optimizations, fixes #303
64dc61a make Hessian by both E & G return same non-mass-weighted matrix, relabel, fixes #225
b22f233 restrict unwanted sampling of test cases. this should suppress the (dirty) problem mentioned in #213
dcd6fab Merge pull request #299 from bennybp/moleculefix
06012d1 Lets not have loose pointers running around
f711360 Mints: Added a irrep to block matrix converter
a29a917 Removed molecule_from and replaced with molecule clone to test fix
41836c0 Unlock frame in molecule assignment
5a17fad CIWave: Fixes strange ICC 2015 compiler error with certain vectorization options
62cf26d Merge pull request #314 from psi-rking/master
fda6b12 rewrote buggy code that joined initially separated fragments.
e45688f Merge pull request #286 from loriab/docspass
ddfbf59 Merge branch 'master' into docspass
571371c Merge pull request #306 from loriab/drivpatch
f3fa3fc Merge branch 'master' into drivpatch
548b48e Merge branch 'master' into docspass
23826cb Merge pull request #309 from loriab/pluginpatch
80749d4 fixed up some plugin templates that escaped the wavefunction pass psi4/psi4#308
3621596 standardize cubic_grid spacing, light molden docs touch-up, start to reform energy() docs
ede0f4e deconflate cepa(0) into lccd and lccsd (with alias cepa(0)). fixes psi4/psi4#293
8fe7081 Merge pull request #305 from loriab/qcdbmerge
63cfc4d Merge branch 'master' into qcdbmerge
c4457a6 reconcile mp2 gradients, fix managedmethods/gradient() miscommunication, do more defaulting of scf_type, fixes psi4/psi4#107
d078fbb if you really want mp4 via detci, here's how. fixes psi4/psi4#282
7fea942 Merge pull request #304 from dgasmith/wavefunction_cleanup
94a4905 Merge branch 'master' into wavefunction_cleanup
bae354e Enhanced the molden test and made the occupation number catch more specific
59163a8 add test cases for each of the plugin templates
b01906b promoting scf5 to quicktests. seen heisenbug wrt it
eaa767d Added a py-side molden test
e4f13d7 adjust pbe/pbe0-m3zero params. hide -d3m/-d3mbj capability for now.
806cb74 borrow LD_LIBRARY_PATH from env for executable running
456deaa -D3 overhaul: consolidate code to qcdb, allow to work on passed-in Mols, add wpbe-d, add -d3m and -d3mbj variants for better short-range behavior, lovely new test case
12cacba great qcdb update to about a87c2ab. fixes psi4/psi4private#86 . fixes all simple py3k compatibility issues incl. many changes by @rmcgibbo
d5afe4c fix perplexing bug where PATH gets longer with each invocation such that at SSI lengths, exceeds OS limits and quits
adaee78 fix GitHub links to source samples
28f8c70 Updated SCF plugin to the Wavefunction passing update
3d686c1 Cleaned up warning for methods without true wavefunctions.
2f1475f Python side molden actually works now
c09cc37 Merge pull request #301 from dgasmith/scf_grad_sym
e09fff1 Merge branch 'master' into scf_grad_sym
e9ecadd Merge pull request #300 from psi-rking/master
98f6b82 Standardized the symmetrize_gradient call in the Matrix class
bf87553 CIWave: Sigma vector with different ERI's exposed to the python layer
b98882d CIWave: added sigma signature for custom integrals
676113b CIWave: More standardization of structs and memory cleanup
0a8522f Increases convergence tolerance on opt7, fixes #253
de1240d SCF_Gradient is now symmetrized, fixes #298
4fb3d4c Changed linear bend algorithm to bend along cartesian axes. Added opt14 test case for SF4.
d7afe00 Merge remote-tracking branch 'psi4/master'
e3d14e3 CIWave moving away from raw pointers to help cleanup CI correctly
ff4f873 CIWave: Reformatted OPDM and Sigma files for readability
19034eb Merge branch 'master' into mrpt
8400405 CIWave: Moving away from raw pointers for space arrays
61c6ab1 CIWave: removed unecessary printing arguements
b7440cd CIWave: Added more BLAS functionality to CIVectors
9f18009 Fixed RSP to work in a loop and with OPDM/TPDM codes
45645bd Merge pull request #292 from avcopan/master
8b3908d MRPT2 code is far more memory efficient, which fixes #30.
a4e82d9 BCCD with ROHF starting orbitals now works, fixes #294
1dfa58d set legacy molecule when GTFock is enabled would work better
1106f3e PSI4 compiles and GTFock works with symmetry
16fe8b7 Reduced atom overlap tolerence to 0.1 to fix #195
62a2d07 Fixing the DF_SCF_GUESS with PK and its doc.
0b5a0a1 Merge branch 'master' into master
9850ff1 fixes psi4/psi4#290
0e11e7f set legacy molecule when GTFock is enabled would work better
fecc80a PSI4 compiles and GTFock works with symmetry
9b60156 Reduced atom overlap tolerence to 0.1 to fix #195
1bd49a0 Fixing the DF_SCF_GUESS with PK and its doc.
24725c3 Fixed ROHF stability analysis and added test.
6088ca0 Merge remote-tracking branch 'psi4/master'
fc27fed Merge pull request #295 from dgasmith/rohf_ccsd
d7763b3 Merge branch 'master' of https://github.com/psi4/psi4 into ciwave
5917ec4 CIWave: Removed old export_vectors
d83d4e1 BCCD with ROHF starting orbitals now works, fixes #294
9cc9f7d cubeprop cubed to cubeprop solo
0df53ba Merge pull request #288 from kannon92/master
c34416a Merge pull request #283 from dgasmith/atom_overlap_tol
e3aa03c set legacy molecule when GTFock is enabled would work better
2eeb4e3 PSI4 compiles and GTFock works with symmetry
6f19d23 spruce up molden, oeprop, relativistic docs style
fed6c75 spruce up cubeprop docs style
fc769e8 Merge pull request #284 from jgonthier/df_scf_guess_pk
be1fd4c Fixing the DF_SCF_GUESS with PK and its doc.
a206dab Reduced atom overlap tolerence to 0.1 to fix #195
2211373 Merge pull request #280 from andysim/stability
7843754 Fixed ROHF stability analysis and added test.
7f434a9 Merge remote-tracking branch 'psi4/master'
e157287 Merge pull request #277 from loriab/quickfix
867b7d0 install fixes and improvements
ec1bed7 update samples
aa49c63 Merge remote-tracking branch 'psi4/master'
b930d18 Merge pull request #275 from jturney/fix-ambit-boost
69b0bed Merge pull request #276 from jturney/bug/matrix_gemm
24f5bc5 Adds nirrep check to Matrix::gemm
3856fc3 Testing Psi4 against an updated ConfigAmbit.cmake and Ambit version.
77b5024 Merge remote-tracking branch 'psi4/master'
29e1adf Merge pull request #272 from andysim/version
4056c5f Removed references to ConfigVersion, which I think is replaced by gitversion.py.
9eaf802 Removed the VERSION file to avoid confusion.  Resolves #271.
32b4d50 Merge pull request #254 from andysim/master
719349a Merge pull request #268 from loriab/psi4so
744746f Add a hyperlink to how to run the test suite in contributing.md.
3f1e216 Numpy interface now uses std::vector instead of a double* for array sizing
c961235 Updated the CONTRIBUTING.md files based on @loriab's comments.
afc010a Changed CONTRIBUTING.md based on some local feedback.
641be72 Updated the PR template, to standard git practices (?)
932bcaa Updated contributing guidelines, and added first attempt at a PR template.
9a3ffbe Merge branch 'master' of github.com:psi4/psi4
6c52933 Merge pull request #270 from loriab/fixcepa0
5654162 test mp2 E across all modules. docs update
6fbf12b fix routing issues regarding cepa(0). tidy imports in qcdb
11a7d94 fix uninitialized variable for UHF in dfocc fixes psi4/psi4#244
b0f57fb Merge pull request #269 from bozkaya/master
4ed3726 Better controlling of OLCCD iterations
323be16 Make psi4.so work again. Based on work by @bennybp
aee118d Merge remote-tracking branch 'psi4/master'
ba29836 Merge pull request #267 from bozkaya/master
ae4efe7 Merge pull request #265 from jturney/master
703cf04 switching diis on for olccd post iterations
bedc4b5 Update ambit.cc.template
02cc753 Disables Ambit by default.
d7f1d55 Merge remote-tracking branch 'psi4/master'
3b4eee3 Merge pull request #261 from bwb314/master
aae6ffd Merge pull request #258 from dgasmith/ks_soscf_fail
bcd1a76 Corrected variable name
803f3da Adding sSAPT0 scaling to F-SAPT
fe09e1a update README with correct links [ci skip]
147b7fb SCF: ROHF should now work with canonical orthogonalization
32b78b4 modified pymol files for command line execution
1be4a94 Merge remote-tracking branch 'psi4/master'
fac1acd Possible typo in ConfigAmbit.cmake
989097f SOSCF now works for linearly dependant basis sets
50babf5 Merge pull request #257 from avcopan/master
fdee914 Modifed SAPT4 test cases due to fix previous merge conflicts
82ee0b4 Adds HDF5 to .travis.yml
5b46ac5 Merge remote-tracking branch 'psi4/master'
1e24f80 Adds support for interfacing with Ambit.
6d69243 SOSCF: Now correctly throws an error for RKS/UKS SOSOCF updates
2e1ddf9 Merge branch 'master' into master
2b793e5 Adding a few IRC tests
de0954d Merge pull request #255 from psi-rking/master
6c537f7 modified opt10 test case to 6-31G to run faster
a1c8dfb Merge pull request #248 from jgonthier/master
4bc475e Added some rough guidelines to describe the new PR/commit workflow.
dcef31d Fixes typo in Wavefunction
51a8c85 Merge pull request #246 from dgasmith/wavefunction_pass
bfed07d Merge branch 'master' into master
f477ca4 Merge pull request #252 from psi-rking/master
0c47987 Merge branch 'master' into master
b92ac73 Merge branch 'master' into wavefunction_pass
e29b189 Merge pull request #250 from psi4/jturney-README.md
c67c475 Merge remote-tracking branch 'upstream/master'
e6ab50d stopped fixing of small angle bends which was preventing steps for angles very near zero.
94b4af4 Updates README.md with corrected Travis CI URL.
3878561 Merge branch 'wavefunction_pass' of https://github.com/dgasmith/psi4public into wavefunction_pass
5ea2830 Wfn pass: Updated and cleaned up .gitignore for the wavefunction_pass update.
71ed0c1 Updated path in PCM config.
a0cd38c Merge remote-tracking branch 'upstream/master'
d933942 SAPT output and test modifications.
4320526 Merge branch 'master' into wavefunction_pass
d72a8cd Merge pull request #247 from loriab/travis_ctest
3c2ac22 ctest for travis in python. compare_values to outfile.
4cffcad Wfn pass: Fixed up some public/private merge issues.
0a7310b Wfn pass: Removed sowreap from quicktests as its the sole case that should not yet pass
e08e522 Merged hf.cc from psi4private to psi4public/wavefunction_pass
28fa2f9 Merge branch 'master' of https://github.com/psi4/psi4public into wavefunction_pass
26ff1d5 Merge branch 'master' into wavefunction_pass
0e48c7a more generally fix psi4/psi4private#116
66d39fc Merge branch 'master' of https://github.com/psi4/psi4private
959a669 a-ccsd(t) to ccsd(at). no df/cd in psivars
7a0950d include all iwl symbols fixes psi4/psi4private#116
748107e SAPT output modified for clarification.
eccb8a7 Bugfix for stability analysis orbital rotation.
a247f6b Merge pull request #237 from dgasmith/master
e0b5b63 Added documentation string to soscf test cases
567df7f Reduced the number of travis CI cases
6782c01 Merge pull request #242 from jturney/master
ce79451 let there be trackback in the output. fixes psi4/psi4private#10
8c0cff9 loosen pcm test digits to match convcrit
a7a2f92 lib/ to share/ for plugins
75b6c25 clean up sphinx errors and out-of-date keywords
3521e82 lib/ to share/ adjustments for docs
ee030fa turn off DF-SCF pre-iterations for disk-based PK & OUT_OF_CORE fixes psi4/psi4private#115
5436a2e Merge branch 'master' of https://github.com/psi4/psi4private
6981986 moves lib/ to share/ closes psi4/psi4public#215
3193e92 CIwave: density matrix interface overhauled
f365040 Merge pull request #125 from psi4/wavefunction_pass
2af1880 tabs-be-gone from detci mpn printing
0e82148 cc*dl calls retired. fix test cases
0d48dce Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4private into wavefunction_pass
7af4ec5 details after talking with Rob, Eugene, Ugur about managed methods
0ff0afd much occ documentation updating
f8b7eb8 Merge pull request #236 from andysim/master
cb6d427 Added missing return, which was causing a segfault with Linux Clang.
980c05c excessive memory. good catch @bwb314
6a588f5 update many samples from wavefunction_pass changes
7dc5403 Resolves #234; Adds diatomic anharmonicity to default imports
f8cc712 Merge pull request #233 from psi-rking/master
575a6f3 update managed methods table and fnocc chapter
78f2e44 Wfn pass: missed a required file in CMake
60369ef Merge pull request #124 from psi4/wavefunction_pass
8407411 Wfn pass: Merged in Jerome's change GTFock changes
a330a81 Wfn pass: Fixed up a few lingering issues with plugins and jk
0becda0 Cleaned up a few templates for new plugins
23ef0cc docs on managed methods
82912ae fix docs formatting
ba265f8 Wfn passed: Added header to mp2 plugin example
df87312 Wfn pass: Merged in changes from the master branch
68286b2 Wfn pass: Removed clunky temporary molecule cloning operations
f114b14 Wfn passed: Added header to mp2 plugin example
54b3b81 Wfn pass: Added  Wavefunction::deep_copy
2ecc893 Wfn pass: Fixed molecule clone object where atom_ was not cloned properly
23dd7ce righter way to spread optimized geom
4dd85b4 fix up molecule handling in db & cbs since new basis and optstash replace hand options/basis handling
b7a7287 molecule handling in driver
515e53f fix up mol-handling in cp & nbody & aliases
5818327 fix up molecule handling, exceptions, general python in pubchem, diatomic, frac
ee809d5 fix up molecule handling in auto_fragments
f19faf1 summon particular 1.1.0 pcmsolver version from github
e951b60 fix up qmmm for molecule passing. confuse the test case
217edfd GTFock moved out of JK_build until we support it.
5e946c6 Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4private into wavefunction_pass
1c6f683 basic molecule passing py-side. proc done except for Molecule.clone bug. driver started with energy()
cb9270d GTFock can now handle asymmetric density matrices
297bbe4 Wfn pass: Worked on updating plugins, still a ways to go
b172b0e Wfn pass: Removed global wavefunction and updated associated content
bbf9ecd remove detci as rohf mp3 & mp4 defaults
5c883ba Merge branch 'wavefunction_pass' of github.com:psi4/psi4 into wavefunction_pass
ac17b31 Wfn pass: Fixed up a few issues caused when moving to legacy_molecule
7a9e407 slight adjustment to efp w/legacy molecule
8e40d48 bail on backtransformation if dx gets ridiculous
ae73b3f Wfn pass: Removed P::e.molecule from internal use
abcc616 Wfn pass: Removed unused /src/util folder to the attic
e4c9bb4 Wfn pass: Modified process environment, moving over to legacy calls
5861fc0 Wfn pass: Removed deprecated MintsHelper constructors
fb157ec Wfn pass: merged in the updated shared_ptr_this changes
0c8ca23 Wfn pass: More cleanup of enviroment.molecule, close to deprecating the whole global
a0e29f7 Merge branch 'master' of https://github.com/psi4/psi4
0f5483f fix docs formatting
4108992 Merge branch 'wavefunction_pass' of github.com:psi4/psi4 into wavefunction_pass
a50187d Delays call to common_init due to a shared_from_this weak ptr reference
80c985c Wfn pass: removed old/jk to attic
b5c952f Deleted psi4/plugins/skeleton/input.dat
45b83f5 Uses shared_from_this() in favor of make_ghost_wavefunction()
29be7b8 Wfn pass: Fixed up plugin test failures
1a6edb5 Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
f642739 fix cbs opt with use_c1 handling
6674b06 Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
6bf6dbb Wfn pass: Cleaned up some plugin issues
297d23f Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
d5fe20b fix optimization of cbs, pywrap-all in particular
3c94842 Wfn pass: Fixes molecule passing issues when changing point groups
5924eac docs on managed methods
f43d753 Wfn pass: Moved more grendel and findif to the attic
8fb804b Wfn pass: Minor tweaks to make some dfmp2 and sapt pass
fbac644 New SAPT0 options to compute only specific terms.
216d6fb Wfn pass: Fixed up cc semicanonicalize issue
2b5791d Wfn pass: Patched up pcmsolver CMake and CI will now die on one det
506e49e Merged psi4public/master merge into wavefunction_pass
b43a2ea Added missed pcmsolver CMake file
0768867 Wfn pass: Merged master back into wavefunction pass.
7857b61 Merge branch 'master' of https://github.com/psi4/psi4
f8f00c6 add table to build
6a3da59 Merge branch 'master' of https://github.com/psi4/psi4
cdb5037 Adds restricted/unrestricted DF-DC-06 and DF-DC-12. Enables ODC_GUESS=TRUE for restricted/unrestricted DF-ODC-06 and DF-ODC-12.
adb5e8b Merge branch 'master' of https://github.com/psi4/psi4public
be1c1ca Merge pull request #228 from psi-rking/master
a253e65 Merged origin back into wavefunction pass.
11997be Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
aabd6d2 Revert proc.py to prevent some knarly merging issues
3188009 SOSCF: Cleaned up the algorithms and prevent SOSCF if the result will be divergent
8a5695f Merge remote-tracking branch 'upstream/master'
b22096e Cleaned up optking to remove virtually all gcc warnings, particularly removing unused variables, and respecting type of STL vector size(). Added to optking documentation.
f8a145b SOSCF: Added ROHF Hessian and associated test
b97da07 now 7 cc + 2 plug + 5 failing
ef4706b cosmetic changes to driver
cc7ba6e Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
1596dbf much proc modernization and adaptation
bb0c8ce introducing managed method names through select functions and consequences for procedures table
5bb9c68 new QC_MODULE and *_TYPE options
b3309c3 move pcmsolver tests to subfolder
efcaf02 rename a few test cases
57d5b56 tests/input.dat acommodations to driver mods
de2bd9b Bugfix for PK algorithm with asymmetric densities.
5a39c67 removed unusued variables; fixed 2 functions of interdeterminate return type; fixed invalid over read/write of RFO vector
4635c1c Merge branch 'master' of https://github.com/psi4/psi4
1654006 Moves functions and reduces memory usage.
8e9c2da fixed memory leak in bend class
dcc3eaf Fix OpenMP for GTFock
d67bd26 Updates to SAPT and stability analysis docs.
e434fc9 Output of SAPT computations includes scaling.
3dcf900 Can't yet reproduce error, despite trying clang and debug mode. Trying static_cast.
3971b46 Wfn pass: Bug fixes in cc semicanonical and tweaked nalpha and nbeta settings
316f66e Merge branch 'master' of github.com:psi-rking/psi4public
d7ef099 added variable initialization in bend constructor
d65bcd7 fixed syntax in setup for older python versions
39e6bce Merge remote branch 'upstream/master'
9063d8e Update README.md
ef0893a Merge branch 'master' of github.com:psi4/psi4
986b742 Updated samples, after regenerating the docs.
41e093d Finally remembered to documend the QM/MM capabilities.
0afbd96 Merge remote branch 'upstream/master'
36f3012 Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
a11f7cf Wfn pass: Quick fix to the python-side build_JK
97ec5ff Wfn pass: hide fd gradient-saving c-side. process kwargs for booleans
959eb08 Wfn pass: fix up mrcc & psimrcc
5ed206b Wfn pass: key wfn changes to driver
ab43274 Modified run script to propagate the error message.
9d33743 Attempting to output the logs from failed runs in Travis tests.
5bf0be5 Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
245aa38 Wfn pass: all but uncommon proc.py return wfn
f6a8e01 further removal of extra findif
7c8ed67 remove unused fd_[geoms_]hessian_0
ce78d0a add Hessian to wavefunction
22fa610 fix setup for python 2.6
89767f6 Merge remote branch 'upstream/master'
746c4b3 Merge branch 'master' of github.com:psi-rking/psi4public
c2d8573 improved linear bend coordinates; added near-linear test cases;
8e2fbd7 Wfn pass: Fixed up a few more mcscf and cc test cases
22bfcd5 Wfn pass: Removed chkpt from Psi4 and moved it to attic
9c09276 Wfn pass: Cleaned up CIM, DCFT, and a_b_dens/orbs from Wavefunction
d26421e Wfn pass: Cleaning up some of the CC objects
549086f Wfn pass: Minor tweaks to several inputs and modified gradient data
31abb7a Wfn pass: Generic cleanup of mrcc, fnocc, etc
00c1245 Wfn pass: Moved old dfmp2 into the attic
9cfaa14 Wfn pass: First round of CC cleanups
df0b679 Merge pull request #223 from jturney/master
14744a2 Merge pull request #2 from andysim/master
fb3edbd Wfn pass: Merged master into wavefunction_pass
678cd98 Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
7f28b91 Wfn pass: Merged in cctransort
8348c6f Oops, I forgot to reinstate the parallel build / run flags.  Currently using two jobs for both running and testing; GCC uses two OMP threads, additionally.
61044b1 Attempt to fix build env for clang3.8, to make sure CMake 3.x is loaded.
13ec78a Added new repo to try and guarantee cmake3 availability.  GCC runs are threaded now.
08ac48c Added script to build Boost with GCC in parallel, and link to it.  Tweaked cc4, scf1, and cubeprop tests to avoid high angular momentum requirements.
aca8bea need a commit
b763cd0 bad oversight
80a00dd Merge pull request #1 from andysim/master
eb1da34 refix AlphaMO. maybe fix pcm_placeholder.py.in
d39d80e may fix cubeprop test case when Options gone
c2d5940 setup setup for metapackage
db3866d boost namespace should resolve psi4/psi4public#221 plugin problems
00aabba correct psiconfig.h installation re psi4/psi4public#214 . modifications to installation dirs re psi4/psi4public#215
6ca2532 Try again...
aa0e3ca Compile without CHEMPS2, which is causing configure issues with Travis.
c1c9fe1 Fixed build script to work with older bash.
9ea23b2 Another attempt at travis build.
61f21f3 Tests were being run before build.  Oops.
52a20ab Trying sequential builds..
f216f51 Merge branch 'master' of github.com:psi4/psi4public
04fa524 Merge branch 'master' of https://github.com/psi4/psi4 into wavefunction_pass
34af2b9 Attempting to activate quicktests.
d0587f3 More verbose info for debugging.
c243c4e Trying again; some output is needed or the build is cancelled.
a8d03e1 Attempting to make builds less verbose for Travis.
dc4c1ec fix wrong conflict resolve
6b0304c Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
ca94edd finish fixing up occ *mp2
697cc55 mv semicanonicalize in (df)occ py-side
1157aee Wfn pass: Cleaned up lib3index global molecule calls
2bc15ea Wfn pass: Deleted the old MCSCF code
20bfae2 Wfn pass: Cleaned out lmp2 and moved it to the attic
2d4ed8c Wfn pass: Removed grendel from Psi4 and moved it to Psi4attic
323f972 Wfn pass: Removed the deprecated libfrag and libmolecule
46b589c Wfn pass: Fixed up moinfo
5ddb0b1 Trivial cleanup of the CCEnergy class.
bf2cad2 Changes in dcft-grad tests.
81a0f66 Modifies SCF-like terms in DF-ODC-12.
a767b12 Wfn pass: Removed wavefunction calls from transqt2
a378d0c Wfn pass: Moved the attic into the repository psi4/attic
0916472 Wfn pass: Merged cc changes from master
baa143f Merge branch 'wavefunction_pass' of https://github.com/psi4/psi4 into wavefunction_pass
4f6a6da CIWfn: General update to expose more bindings python side in addition to civect improvements.
68c6267 updating the conv occ calls, except for *mp2*
ae5734e dfocc e, g, p working
de8e988 Removed all references to Process::environment.wavefunction() from CCEnergy.
5b0fbbc Forward declared the DPD priority list.
d5d532e Moved contents of globals.h to class namespace, and appended an underscore, per Psi4's de facto naming convention.
21dd25d Merge branch 'cctransort' of github.com:psi4/psi4 into ccenergy
ee90e4e Begining of conversion of CCEnergy into a true class.
a8c53da @dgasmith fixes to dmrg wfn handling
d47f0ff Added helper function to allow easy recomputation of the Fock and frozen core operator matrices when IWL file has been nuked.
20b8fa6 merge all the cd dfocc calls in proc.py
c61caf5 Merge branch 'master' of github.com:psi4/psi4
8fad541 Tweak to filemanager.cc to get around Intel 15.3 icpc problem.
0b98f9f avoid deceptive printing
915efae Merge branch 'master' of github.com:psi4/psi4
46840c1 Added libmints dependence for libdpd.
5855ed9 Merge branch 'master' of github.com:psi4/psi4
b3af1ea Added updated license text.
39e2855 Minor tweaks.
5099023 Merging. Merge branch 'master' of github.com:psi4/psi4 into cctransort
f5b51a5 Working on merge from master.
2d6bbde Fixed remaining ROHF AO-basis test case (cc11).
08e3d85 B-CC cases working.  Only cc11 (ROHF-CC AO-basis) left to debug.
b2b4ddd Updated X2C Test cases
29f53ca Edited test case
88b116e Merge branch 'master' of https://github.com/psi4/psi4
2d1406a added doc changes
3600e85 Updated docs for basissets and relativistic calculations, added test case for decontract function.
e87b8f2 Working on fixing B-CC cases.
405340d install psi4-config
66b85b1 Merge pull request #218 from robertodr/master
fb93185 Also install general headers in include directory #215
fe7e31b Merge branch 'master' of https://github.com/psi4/psi4public
f4657e4 Merge pull request #217 from robertodr/master
7068275 PCMSolver is no longer a git submodule.
b462a6c Wfn pass: Minor tweaks, pretty much everything works besides thermo and cc right now
7f914ed Merge remote-tracking branch 'origin/master' into wavefunction_pass
ef5c535 Merging. Merge branch 'cctransort' of github.com:psi4/psi4 into cctransort
19ecd2f ROHF cases working.  Only AO-basis tests fail.
a85de98 Adding cctransort module. Various bugfixes. ROHF not yet working.
f620208 Testing cctransort
2fb2159 Mods to use Dimensions in DPDMOSpace.  Added plugin call to python procs.
3c73f63 Added buf4_flush to buf4_print to keep object in executable for plugin loads.
04bd128 Adding strings to dpdbuf calls.
c7b38a6 ROHF cases working.  Only AO-basis tests fail.
8279b5d Wfn pass: Removed the majority of the remaining environment calls from lib and bin
d24d273 Adding cctransort module. Various bugfixes. ROHF not yet working.
426b8de Merge branch 'master' of https://github.com/psi4/psi4
1f6ccf0 Basisset can now be decontracted by adding -decontract to the name of the primary basis
4074061 Wfn pass: Removed many wfn calls from libfock and libscf_solver
359b80b Wfn pass: Replaced p::e.wavefunction() with ghost_wavefunction for many calls
48cdde7 enable static linking internal pcmsolver
36e6b9e generate a psi4-config script
2022028 remove seemingly defunct files
e3d221b Testing cctransort
a9cc51d updated TS test-case outputs
e3e59a1 Ignore vibrational modes with imaginary frequencies in computation of thermal E, S, Cv and G.  Previously was giving an 'nan' due to their inclusion at, e.g., transition states.
588ee53 Added TS optimization test cases.  Fixed bug in P-RFO for TS optimizations.
9adeb85 Wfn pass: Merged different heads
e7c306c Wfn pass: Reorganized proc and dirver to be a bit more standardized. cc, occ, and dfocc codes were not modified
c49adaa ADC test cases now compare against reference GS energy
9e35230 Wfn pass: DCFT and OCC now work properly
0e70abe Wfn pass: Finite difference now works
c2327e4 Wfn pass: Cleaned up sapt and removed the special sapt chkpt
a6aad1e Wfn pass: A few cleanup changes
f436405 Wfn pass: FISAPT is done in principle (no test cases)
7876828 Wfn pass: FNOCC is done, unfortunately conventional does not work until transqt is replaced
fb85700 Wfn pass: Updated Francesco's codes
eb6a606 Wfn pass: Added DMRG to the overall scheme
7cf7a28 Wfn pass: DFOCC is now half working
4d5aad2 Wfn pass: Small tweaks so that deriv now passes in all cases
d600975 Wfn pass: DF-MP2 Gradient now works properly along with RCG and CPHF solvers
ae12362 Excludes timer.dat from github
7251245 Wfn pass: SCF Grad now works as expected, additionally moved semicanonicalize from wfn to HF base class
55a0d41 Wfn pass: Reworked DCFT and removed chkpt
3217964 Wfn pass: ADC round1
c525e9a Wfn pass: DETCI is now aligned to the new PsiEP
de51a95 First Wavefunction passing commit, SCF is pseudostable
56e9ef7 ADC test cases now compare against reference GS energy
8d8ac2a Wfn pass: DCFT and OCC now work properly
5b35b0d Merge branch 'master' of https://github.com/psi4/psi4public
7cbe909 youtube revealed
cf05fd1 Clean VMD script documentation.
04cea66 vmd_cube script and docs mod regarding psi4/psi4public#142
6b0e3b8 Wfn pass: Finite difference now works
a95ca56 CheMPS2 & PCMSolver ON by default. on/off logic computed in CMakeLists.txt *not* setup. closes psi4/psi4/issues/122
ccb6f72 TravisCI doesn't like verbose output with Psi4
713d610 Typo in .travis.yml
cb4cecd Disables Mac test temporarily
be7a137 First try at Travis CI for Psi4
aee4860 Merge pull request #212 from robertodr/master
68d7def Wfn pass: Cleaned up sapt and removed the special sapt chkpt
15083ce Document use of PCM
723a0d7 Merge branch 'master' of github.com:psi4/psi4public
bc86b82 purges transqt2 from fnocc
804d448 efp touch-up
5a8bce5 Fixed silly dimensioning mistakes in EFP that caused problems with EFP when spherical basis functions are being used.  Fixes #115.
092d8fa Wfn pass: A few cleanup changes
494b65f Wfn pass: FISAPT is done in principle (no test cases)
ed0d788 Wfn pass: FNOCC is done, unfortunately conventional does not work until transqt is replaced
c3374be Wfn pass: Updated Francesco's codes
1b8dd9f Wfn pass: Added DMRG to the overall scheme
7fbea69 Wfn pass: DFOCC is now half working
3da3c89 Wfn pass: Small tweaks so that deriv now passes in all cases
3703e41 Merge branch 'master' of github.com:psi4/psi4
29cd846 Some fixes in the interface to PCM and its testing.
b3b956f Wfn pass: DF-MP2 Gradient now works properly along with RCG and CPHF solvers
87cda7e ROHF Gradient: DIIS error_vectors really should be orthonormal, fixes #120
599dbf0 Merge branch 'master' of https://github.com/psi4/psi4
67b50a9 allow user-def of (X+d)Z basis sets
f2b70b3 Merge branch 'psi-rking-master'
9bf3b2f Merge branch 'master' of https://github.com/psi-rking/psi4public into psi-rking-master
0fefc45 Merge branch 'master' of https://github.com/psi4/psi4public
a7e1ca4 Merge remote branch 'upstream/master'
133209d Support frozen cartesians in internal coordinate or cartesian coordinate optimizations.  Added test cases.  Applying internal coordinate constraints in cartesian optimizations is also possible though not typically necessary.
3166faa Added Francesco's image-rendering script and documentation
a510f30 -DENABLE_GENERIC=OFF in the configuration of PCMSolver @loriab
cee2bad Fix double initialization in PK integrals
f2607c0 Moves them to the right scope
037e891 Resolves merge conflict
c1bf0b7 Resolves variable scope in DETCI
507cf84 Excludes timer.dat from github
bce09db Wfn pass: SCF Grad now works as expected, additionally moved semicanonicalize from wfn to HF base class
9ad63bd @loriab commit of @dgasmith fix of @ryanmrichard fix of a warning.
1f8f6ad Merge branch 'master' of https://github.com/psi4/psi4public
3cdf11b Trim a bit more from quicktests
77ee1eb Wfn pass: Reworked DCFT and removed chkpt
395401f Merge branch 'master' of https://github.com/psi4/psi4public
44da3e2 Added (another) missing file
2af48bc Removed redundant variable definition
c087d83 Added missing file
4df58bd Merge branch 'master' of https://github.com/psi4/psi4public
535a20e Wfn pass: ADC round1
027ec98 Merge branch 'master' of github.com:psi4/psi4
d531d72 Removed PsiAPI and addressed small printing hiccup of large strings
37baef0 Further trim down quicktests
b27fc3f Wfn pass: DETCI is now aligned to the new PsiEP
0789c9d Merging. Merge branch 'cctransort' of github.com:psi4/psi4 into cctransort
ea15834 Mods to use Dimensions in DPDMOSpace.  Added plugin call to python procs.
2b9b9d4 Update reference to PCMSolver module
3b812b5 First Wavefunction passing commit, SCF is pseudostable
5079f7a Added ability to uncontract basis set from input (DECONTRACT option)
2d0737d remove scratch files from retained_files_ as well as specific_retains_
955c225 Merge branch 'master' of https://github.com/psi4/psi4public
d191190 Clarify some things in ras_set3() documentation
d33c84e moved 15 quicktests to shorttests
258733c changed longertests tag to shorttests
7a13e1b Merge branch 'master' of https://github.com/psi4/psi4
b082bdf removed energy(uhf)
deacf57 Merge branch 'master' of https://github.com/psi4/psi4
85ae9b5 Merge branch 'master' of https://github.com/psi4/psi4public
202df65 Merge branch 'master' of https://github.com/psi4/psi4
b191ccc Controlling some printing in mintshelper
76d421e trifling fix
95c2b12 Merge branch 'master' of https://github.com/psi4/psi4
9e2a62e compute and test every possible SAPT variant IE and physical component
55334b3 X2C refs
a441b25 Merge branch 'master' of https://github.com/psi4/psi4public
d0fd386 purges cim from wavefunction
29b68fc so long, cim
6f5126b Merge branch 'master' of github.com:psi4/psi4public
50bc28b Merge pull request #200 from ginggs/patch-1
2ef2bbe Replace deprecated defined(%hash) with exists()
088ab1e Bringing in ROHF fix. Merge branch 'master' into cctransort
6e46a4f Merging from master. Merge branch 'master' into cctransort
51d751d Update README to list future youtube channel
cf8069d ROHF: Fixed naming issue in gradient
87053db Merge pull request #118 from psi4/rohf_jkbuild
332c73a Added buf4_flush to buf4_print to keep object in executable for plugin loads.
c73d3c2 Docs are updated
73bca6d DF/CD-LCCD and DF/CD-OLCCD are implemented
37c2077 Adding strings to dpdbuf calls.
e06c8e0 fixes problem with dfcc for very large systems
a857145 ROHF: Removes redundant rotations from the gradient
e5976f7 ROHF: More efficient G build for DF and CD JK algorithms
ed43cbe SOSCF: Forgot to add the new test case
6b69d76 SOSCF: Initial second-order UHF commit
cb727b4 SORHF: Cleaned up and refactored some of the code in preparation for additional second-order methods
10b6ab5 Merged accidental duplicate fix
595ed2a DETCI: Removed second SCF test in raci-ne as the bypass scf option resets the SCF energy, added -O3 compile flags to the Sigma inner loops which really should not be complied without optimization
86482f0 slight fix to rasci-ne. bypass_scf meant sought variable was unavail in new energy()
4d6c517 Merged the CIWave branch into master. DETCI and MCSCF both recieved very large updates and improvements.
03007be MCSCF: Another small printing adjustment
d307ce9 MCSCF: Minor printing updates
aafd8e6 MCSCF: Updated printing and JK/BASIS selection options
b7eb84f Fix bug in labeling of MOs.  Adds missing include.
92bf6c3 Merge branch 'master' of https://github.com/psi4/psi4
33fe18d MO cubes from cubeprop will now display symmetry information.  Also updates the cubeprop test case.
83848bf MCSCF: Now correctly prints largest dets
1fedc46 CIWave: Renabled limited CI NO capability, cleaned up several other bugs
cfde852 Merge branch 'master' of github.com:psi4/psi4public
7e441da Merge pull request #197 from kratman/KratzFixes
f3a88f7 fix isnan issue so pub/priv merge compiles
75067df Merge branch 'master' of https://github.com/psi4/psi4public
4d164fb Merge branch 'master' into KratzFixes
c1b2e83 Added Prefix to HF and KS timers
0126442 SORHF: Fixed DRMS print bug, stopped extraneous iterations, and ensured epsilon update.
e61a2d9 Removing a typo
6f96565 Fixed thermo printing multiple warning messages
bb92b1c Added a missing newline
93ec32e Merge branch 'master' of https://github.com/psi4/psi4
4506e5a Fix inconsistent PCMSolver module commit hash.
8675396 Merge branch 'master' of https://github.com/psi4/psi4public
852be45 Merge branch 'master' of github.com:psi4/psi4
9ea0562 X2C documentation added
dbcb254 Fixed a comment.
746e15c More unnecessary ckhpt include removal.
c5ffd9e Removing transqt code and lots of chkpt calls.
2254b01 Added new set() for matrix.  Trying to remove transqt.
3baeaba Removed libchkpt dependence from transqt2 and all of TDC's CC codes.
25788fa Merging.?
182b5cb Extracting libchkpt calls.  Current code broken for five CC test cases.
7762ff2 CIWave: Cleanup to file handeling and added debug routines
d7598ec Merge branch 'master' of github.com:psi4/psi4
a766822 Adds support to cceom in cases of lowered symmetry (use with care)
f908f89 Adds DCFT timers for in-core computed VVVV terms
072b430 Working on expunging libchkpt.
c82e322 SOMCSCF: Added Incore derived class where (aa|aa) and (aa|ar) tensors are simply passed to the object
528fd4a CIWave: Better cleanup functions and minor tweaks to the density codes
100a201 No mapping is performed with CorrelationTable is group and subgroup are the same.
6b4d358 Adds the ANO0 basis for a few atoms.
9301647 Removes a couple of configure_file references since the files were deleted
e952312 Merge pull request #113 from psi4/roberto/clean-up
c1002fd Purge lines-of-code count from CMake infrastructure
4e02ad3 Fixed one-electron Fock matrix derivative contributions to CPHF, which were not symmetrized properly.
3148187 CIWave: TPDM code is more or less complete, all test cases pass again
705459b CIWave: Major update to the TPDM function
5ec43d1 Two electron hessian terms working (for Cartesian basis sets, at least).
0595d0a Updated documentation for the stability analysis.
75de3db Quickfix for general density matrices with PK.
56c1ad0 Killed some debugging statments.
e8240ac Oops, I committed a couple of bugs in the previous potential hessian code.
d95ddad Merge branch 'master' of github.com:psi4/psi4 into hessians
6f47610 Cleaned up the way that derivative integral perturbations are combined/reordered.
f193eee CIWavefunction: Cleanup of OPDM getters and setters
0c75853 CIWave: Rewrote the OPDM code - Warning: the TPDM code (thus, all of MCSCF) is broken in this commit, will be fixed next commit
56264e3 use psi4.get_option
266b0d7 Complete overhaul of potential hessian ints, to fix bugs and make it more memory efficient.  Tested for Cartesian basis functions, but not sphericals right now.
e79dbdf The FULL_HESS_EVERY keyword should now be working properly.
105b2b3 Default trajectory printing for IRC optimizations.  Also, edited the sample input to maximize the use of symmetry.
f3e010d CIWAVE: CIvect private variables now have an underscore postfix
881b885 Re-did the printing on the old IRC code in optking to make the output more readable.\n  Grepping '@IRC' gives a more concise printout of the results.
0cbb2e5 Fixed some bugs in kinetic energy second derivative integrals, and their contribution to the hessian.
e7a1d3a Fixed overlap integrals and their hessian contribution.  There were bugs in the prefactors for the integrals, the sign of the lagrangian term, and the tranlational invariance relations were missing.
98cac0e tweaks to reap.py
3e3d760 Merge pull request #192 from amjames/aj-168
5141b96 Merge branch 'master' of github.com:psi4/psi4public into aj-168
550f5db reap.py has been made more general
6a7dfd0 Merge branch 'master' of https://github.com/psi4/psi4public
48bdaa6 cease confusing CTest. help dfomp2p5-grad2 in https://github.com/psi4/psi4public/issues/190
3708033 dfomp2p5-grad2 test is fixed
a6d6392 dfomp3-grad2 test is fixed
e530cde Merge branch 'master' of https://github.com/psi4/psi4
ddeacd9 fix pywrap-opt-sowreap test case broken by 19741369dc24fc8ebbfaf33793854d6a00b48e95 [formerly 0f644a09eb0e86a3c3ae55159a9d5100ec196b8d]
1327bff Fix troubles with make install
2921bc8 mostly revert https://github.com/psi4/psi4public/pull/174 because it breaks plugins
a73d230 Merge branch '168' into aj-168 Up to date with public master
9163d1b Merge branch 'master' of https://github.com/psi4/psi4public
fe48e25 truncate frac test case. update psifiles py-side
131a495 remove old build/plugin/author files in bin directory
923a929 merge conflicts
992b1ba test
6ea1063 update samples
9bf6aa2 Merge pull request #174 from rmcgibbo/plugin
415c8d2 Merge branch 'wpoely86-cmake-sphinx'
d4f3147 Merge branch 'cmake-sphinx' of https://github.com/wpoely86/psi4release into wpoely86-cmake-sphinx
51551e9  fixed args tests for pywrap-freq-e-sowreap pass
7afea1d  regex fixed
7357085 Merge pull request #191 from kratman/KratzFixes
96f5e97  fixed arguments all around I had them all messed up
ce7e315  changed the tag to be more descriptive
f6c9a72  moved the arguments order SOWREAP should be infront of the optional args
1ef4f85 dfomp3-grad2, dfomp2p5-2, and dfomp3-2 tests are fixed
d520f4a  added logfile handeling for the final output
c92b139 Fixed conda linktest printing
dfb4e99  I was wrong about how runtest.py works trying to fix this
a1242df  added needhelp label to CMakeLists.txt
bd58b7a  added NEEDHELP flag to test commads
a6aa46c  now listens for helper argument and adds the output to the testlog if it needs to be called
4cc7e9e  added flag for NEEDHELP indicating some helper script needs to be called in this test dir
7550134  this name makes more senese
e33d47c PSI variables set for SAPT computations.
2ee7037 roll back mm_malloc & mm_free temporarily as cmake isn't catching incompatibility
9d44555  finished sow-reap mode helper script
7fad6a3  reverting changes to input file
f40cded Merge branch 'master' of github.com:psi4/psi4public
bedec11 Merge pull request #111 from psi4/Rob-pcm
12cc0b5 Fix inconsistent PCMSolver module commit hash
ce97687 python script added to test pywrap-freq-e-sowreap
448a8df testing the commented lines
729bb2c Need F12^2 for different basis sets
75f6168 Merge branch 'master' of github.com:psi4/psi4
5276aff Merge branch 'master' of https://github.com/psi4/psi4public
ab0acd8 DETCI: Header housecleaning
65fe14f DETCI: Removed pool from the program, parallelization will come back with OMP soon.
99e11ea Merge branch 'master' of https://github.com/psi4/psi4
7f7ed0e docs on where-to-post
1431d07 Possibly fixed global object instantiation bug
c7c5958 fixes cepa3 test case
133819b fixes cepa3 test case
4309728 Merge branch 'master' of https://github.com/psi4/psi4
62111e6 DETCI: Renamed some timers to conform to the CIWAVE name
f05d654 add header to fix error identifier "omp_get_thread_num" is undefined
53dce62 Merge branch 'master' of github.com:psi4/psi4
d3ce7c2 Added new extern test, to check QM/MM gradients by finite differences.
673de99 Findif skips rotational/translation projection when an external potential ispresent.
eca52ef Extern class now obeys Angstrom input.  Implemented SCF derivatives with external point charges.
e6961af Removes AO_BASIS=DISK in DF-DCFT. Adds a DF-UODC-12 gradient test.
4e4e5c7 Merge branch 'master' of github.com:psi4/psi4public
5ac73db MCSCF: Now prints out energies for all roots
5e4cda3 DETCI: Issue reading excited state opdm's, should fix #109
c6d3447 DETCI: Success globals.h is now deprecated
b0d0cb5 DETCI: CIwave is now a standalone object that accepts shared pointers
38c4268 Fixes DF_BASIS_DCFT option.
46c8c81 DETCI: compute_energy will now actually compute the energy
f0394b0 DETCI: Reworked Occs, although this is only on-the-fly detci, which may not have worked properly post conversion
222e1bd DETCI: Module specific variables moved into SigmaData object
001da14 Merge branch 'master' of https://github.com/psi4/psi4
dbe011d Modifies DCFT_TYPE keyword and energy printing
2b699bb DETCI: Fixed a small mem leak in stringlist.cc
e0485a5 DETCI: Moved diag_h out from detci.cc and removed globals from this file
a6412af DETCI: Minor modifications to diag_h
6fdf26d DETCI: Slaterdet no longer uses globals, reworked onel integrals
7abdb57 DETCI: Missed a slaterdetset file for typedef struct trickery
65e013c DETCI: Consolidating CIvect functions and more global removals
072d3c8 DETCI: Replaced times.cc with Psi4's built in timer_on/off functions
d37df3f DETCI: Removed globals from sigma calculations
2112002 DETCI: Olsen graphs and CIblks removed from global parameters
e0c6b16 DETCI: More removals from global, civect.cc and calc_hd_block.cc were consolidated.
d9bc919 A minor correction for Molden Writer of DFOCC
b9d7c3b A minor correction for Molden Writer of DFOCC
6234c77 Merge branch 'master' of https://github.com/psi4/psi4
3a84634 Adding 6-311++G(2d,2p) basis set for some heavy atoms
88a6f49 Adding 6-311++G(2d,2p) basis set for some heavy atoms
5cec625 A minor correction in the basis set file
41ed307 Adding 6-311++G(2d,2p) basi set for some heavy atoms
bc2a25e Re-calculates memory required by restricted and unrestricted DF-DCFT.
046f640 Modifies DCFT options: DCFT_TYPE, AO_BASIS and REFERENCE.
97ab213 DETCI: sn_contrib removed from globals
8e395e8 DETCI: More sigma rearrangement.
591da03 DETCI: Moved density matrix formation into ciwave
cb7a170 Merge branch 'ciwave' of https://github.com/psi4/psi4 into ciwave
a9c2f37 SOMCSCF: Fixed df transform.
cd4e506 DETCI: Sigma is now integrated into CIWave
138e7ab DETCI: Removed globals from compute_mpn
308cb1c Major CIWavefunction pass
d4d7504 DETCI MPN reorganization
18004f4 DETCI MCSCF reorganization
8117c89 Added a few times and fixed a compilation error on some machines
b361ab2 Modifies ABCD-type contractions and adds point group symmetry to density fitting functions.
a6e725c Merge remote-tracking branch 'origin/master'
97e63b5 Minor documentation corrections.
6852011 Fixed a potenital GCC compile bug.
adcbacb Merge branch 'master' of github.com:psi4/psi4
21e1bbc Makes sure Ca and Cb are equivalent
7ddfad1 add download tracking to readme
0e7cc2c Merge branch 'master' of github.com:psi4/psi4
f23926c Merge branch 'master' of https://github.com/psi4/psi4public
7299474 possible further pcmsolver fix
9686173 Merge branch 'master' of github.com:psi4/psi4public
4a507a6 Resolves merge conflict
3d4a67e adds option in fnocc to truncate natural virtual space according to the relative occupation of the virtual space before and after truncation
355b262 Some minor changes
0e834d9 Some minor changes
80a92b1 bit of logic for successful psmsolver-less build
cb3e0ec Merge branch 'master' of https://github.com/psi4/psi4public
bb3e25d Minor revision in driver.py
1971dcb Some minor changes in dfocc
12288e0 Some minor changes in dfocc
ec92bcc Resolves merge conflict
4b75348 Merge branch 'master' of github.com:psi4/psi4
b1be5bb Fixing read_options.cc
c15eefa Fixing read_options.cc
bf01eea Updating docs for df/cd-mp2.5
d3248f4 DF-MP2.5 energy and gradients are implemented
a2590d0 Updating docs for df/cd-omp2.5
9370043 Tests for df-omp2.5
926152e DF-OMP2.5 energy and gradients are implemented
a1e2c0d DF-OMP2.5 energy and gradients are implemented
a6f58c1 Minor improvement in DF-OMP3
4d38e54 Minor improvement in DF-OMP3
7afa1f8 Merge branch 'master' of https://github.com/psi4/psi4
fec8dc9 Merge branch 'master' of https://github.com/psi4/psi4public
586673f Refactorization of the SCF code.
8e5feaf Merge branch 'pcm'
4d14e9d Use new PCMSolver interface
56339d5 Tests for DF-CCSD(T) and DF-CCSD(AT)
f773585 Tests for DF-OMP3.
fb7f76d Updating docs
1aebb7f Returning read_options to the previous version
c5794a9 DF-MP3 and DF-OMP3 energies and analytic gradients (RHF and UHF) are implemented
70a6997 Cleaning up DLU solver code.
293941c Updating docs for cd-mp3
5a110db Updating docs for df-mp3 and df-omp3
d2abb31 DF-MP3 and DF-OMP3 energies and analytic gradients (RHF and UHF) are implemented
17ffa18 Fixing stability code.
2113560 Remove PCMSolver submodule
a87820f Merge branch 'master' of github.com:psi4/psi4
52c36d2 MCSCF: Streamlined a few pieces of the code and updated printing
17f008f MCSCF: Less integral transformation for pure two step algorithms
aa3c466 MCSCF: Bug hunting-- all test cases (including the new df ones) now pass
bd9e30f Updated plugin and scratch file reading docs.
58e87fc Stability code clean-up.
e3f6f2f Merge branch 'master' of github.com:psi4/psi4
8d0ae09 Hopefully fixed template issue
4aaed7b Merge branch 'master' of github.com:psi4/psi4
f21e494 Deleted unused header file
01beac1 Merge branch 'master' of github.com:psi4/psi4
c6b1c38 Fix for stability test case.
8341eca Schmidt orthoganilaztion should be more stable
82611f3 Merge branch 'master' of github.com:psi4/psi4
b9a6c61 MCSCF: Python side cleanup
6d4e5a6 MCSCF: Massive overhaul to the integral engine, non-DF based MCSCF approx updates now works through the dpd library, and new proc call to handle df/non-df. As with most MCSCF updates these are all linked together.
6a8e15f Libtrans: set_orbitals now properly calls process
77bd727 MCSCF: Updated test cases, still two failing
1a4ef42 MCSCF: Fixed more DF-CAS bugs, ERI symmetry is finished.
f112a66 merged ciwave
eb3a413 Update reference to PCMSolver
d493943 Compiles and runs with new PCMSolver API
a381434 Update reference to PCMSolver
3660326 Merge branch 'master' of github.com:psi4/psi4
36285ab Fix stability test case.
816b6d7 Merge branch 'master' of https://github.com/psi4/psi4
cafce89 Add X2C reference.
89f0868 Adds 100% Pure Exchange (Hartree-Fock) DFT functional.
db240c4 Little bit of code cleanup
4a8eb4e Adds stack trace information to PsiException
46c4afc Merge branch 'master' of github.com:psi4/psi4public
dc9de14 Removes stable from bin/CMakeLists.txt
882ced2  Deleted deprecated stable module.
226b2d4 Deleted deprecated stable module.
ec0aea6 Deleteing (ia|bc) file when (T) is done
9304f03 Deleteing (ia|bc) file when (T) is done
f8ee5b1 Adding binary IO features to the tensor class
964edaf Adding binary IO features to the tensor class
0ba30d6 Resolves issue #176.
bcd406c Should resolve narrowing issue (#177)
59148b0 Merge branch 'master' of github.com:psi4/psi4public
3978121 Adds STATIC to resolve #178
7e8f0fd Merge branch 'master' of github.com:psi4/psi4
9c111bc Update reference to PCMSolver
1819c47 Sync to gitlab on this branch
e10bc9f Update PCMSolver
11b5517 Clean up of CC OEProp code.
b15c733 MCSCF: Minor tweaks
1387dcc Merge branch 'master' of https://github.com/psi4/psi4public
38ed877 Playing with NO occupation printing.
61f307f Merging AJ's changes into local master. Merge branch 'aj/noproject'
a69f18d Updating docs
555fa54 Updating docs
b2d42b2 Asymmetric triples corrections for DF/CD-CCSD
4593cee Asymmetric triples corrections for DF/CD-CCSD
e6ff352 An improved (T) code
804035c An improved (T) code
d928a5c Merge branch 'master' into aj/noproject
36208aa Merge branch 'master' of github.com:psi4/psi4
b3bc376 fixed density printing when not wanted
02b8519 Merge branch 'master' of github.com:psi4/psi4
6d5f384 Merge branch 'master' of github.com:psi4/psi4
534f403 Repeated calls to fortran_enabler caused problems on my box with FCMangle.h
7e75ef8 Removes unused SVD declaration from petitelist.cc
9bf1354 Documentation for stability analysis.
88660a3 Missing file
4c67628 Compile plugins without access to source directory
dc1f99e Added missing references to dft section
1de252d Removes OBJDIR from Makefile.template for plugins
f20d5d2 Updates plugin source templates removing references to libplugin.
4c0a886 Removes libplugin dependency for plugins. Resolves #162
880ccae DETCI: Fixed error that made integral arrays too large
dab82fd Merge branch 'master' of https://github.com/psi4/psi4
ca062cb fix tarball not building b/c versioning not available. insert at least git hash into exe from tarballs- can't get full versioning w/o git control.
897ff65 Merge branch 'master' of github.com:psi4/psi4
1974136 Adds ability to send options to the sow/reap per symmetry
96b9334 Merge pull request #172 from rmcgibbo/cmake-python
78df2e9 CMake Python Libs
d3e7d40 DETCI: Cleaning up MCSCF, now works for all test cases if DF errors are taken into account
0d130b4 ERD patch to fix issue 171. I am unable to test this.
3c03945 Merge branch 'master' of https://github.com/psi4/psi4public
ce73df9 Merge branch 'master' of github.com:psi4/psi4public
249acd5 Merge pull request #170 from rmcgibbo/fix-python-2.6
a9a3dd2 Fix python 2.6
0e2fbb5 Merge branch 'master' of https://github.com/psi4/psi4public
6523e77 Removing unused tensors in (T) code
0cfe1c0 Removing unused tensors in (T) code
4c807b5 Adds isotope notation to molecule
d122595 Merge branch 'master' of github.com:psi4/psi4public
907410d Fixing race conditions problem for openmp parallelization in (T) code, and some other minor changes
5d77f9f Fixing race conditions problem for openmp parallelization in (T) code, and some other minor changes
6c7f114 Fixing the flow dependency problem in (T) and another problem that noticed by Eugene
610e18e Fixing the flow dependency problem in (T) and another problem that noticed by Eugene
4d484e9 Merge branch 'master' of https://github.com/psi4/psi4public
8537279 Fixes a weird bug in DF-K noticed by Jerome and myself in systems with 1 occupied orbitals in large ghost basis sets with schwarz screening.
c3b4fdf Restoring minor loss of rotational invariance to Schwarz sieve => One should always screen on shell pairs, not function pairs.
084e84e Merge branch 'master' of https://github.com/psi4/psi4public
2830e43 Update README
d45aaf7 Merge branch 'master' of https://github.com/psi4/psi4public
f18546c Fixed and tested some weird indexing I always hated
d4a8d07 Merge branch 'master' of github.com:psi4/psi4public
8913ead fixes possible bug in dfcc.  when calculating nQ for df_basis_scf, i wasn't checking if the primary basis had puream=false.  there could be issues when reading the 3-index integrals for pople/dunning combinations.
2b8d465 Merge branch 'master' of https://github.com/psi4/psi4public
cc0a15b Merge branch 'master' of https://github.com/psi4/psi4
4699750 Added code to separate the UHN-NOs into core, active, and virtual sets according to the occupation numbers (see Pulay's work).  The orbitals in these subblocks are sorted according to the diagonal elements of the average Fock matrix.
d42a32a Merge pull request #167 from rmcgibbo/quick-fix-to-164
093ad39 Oh, here too
f7f4ff5 Merge pull request #166 from rmcgibbo/quick-fix-to-164
97f83ba Quick fix to PR #164
9940b6a Merge branch 'master' of https://github.com/psi4/psi4public
2a36a9a Merge branch 'master' of github.com:psi4/psi4public
5706a34 fnos from this module only work with reference=rhf
5997d0c Another improvement in (T)
d57d505 Another improvement in (T)
56bbd5d Improving the (T) code
25de600 Improving the (T) code
8e1fde9 Merge pull request #164 from rmcgibbo/fix-cmake-find-python
9cd7577 Merge branch 'master' of https://github.com/psi4/psi4public
f9c4b49 remove outdated build info. without these, ppl should read README, which has all the links one could want.
4becc5a Merge branch 'master' of https://github.com/psi4/psi4public
17cb100 Fix for DFERI with large jobs
b00794b Merge branch 'master' of https://github.com/psi4/psi4public
57917ac Fix CMake finding proper python
d6d2398 Improving (T) code
3d7c0f4 Improving (T) code
1789933 Fixes Matrix::zero for matrices with more than 2^32-1 entries.
929a772 Minor revisions in docs
c0d7502 Minor revisions in docs
04df6ea A pilot (T)-correction code for DF-CCSD
d913b94 A pilot (T)-correction code for DF-CCSD
59f06e1 CIWave: Can now be accessed python side
9c88983 Merge pull request #160 from rmcgibbo/py3
696fc9f Revert change
2a18764 revert main.cc
7ae821f Fix py2 error
e8945a6 Run python-modernize
1d7bf13 Merge branch 'master' of https://github.com/psi4/psi4
1195d20 Minor py3k fixes.
bd7a6c7 Refactors duplicate code and adapts recent additions to work with not fully comforming C++11 libraries
9b974f1 Added the ability to save the UHF NOs.  Need to document the keyword 'SAVE_UHF_NOS'
c335c29 Merge branch 'master' of https://github.com/psi4/psi4public
a532c57 Merge pull request #159 from rmcgibbo/gitversion
0c09a3e Modify gitversion.py to work in python3
9b283fb DETCI: Tracking down inactive parts of the code
e56c1fa DETCI: Moving functions and parameters out of global
365c248 DETCI: Major integral transformation rewrite. CI is fully supported, MCSCF only supports DF ints right now
25004a1 Libtrans: Added an orbital setter function
486d757 Merge branch 'master' of github.com:psi4/psi4
a353a6f Added calculation of UHF NOs.
d19bd33 MCSCF: Old module has been fully removed
0503655 DETCI: TRANSQT is now completely gone.
dfe13a9 Merge branch 'master' of github.com:amjames/psi4
82ad44d Merge branch 'master' into aj/noproject
d3d1b2d Merge branch 'public/master'
b719090 Merge branch 'psi4/master'
02e5a13 Merge branch 'master' of github.com:psi4/psi4public into public/master
de561c4 added options to turn on/off printing/ writing of CC Natural orbitals
e9551f0 DF-SOMCSCF: Diagonal update now works for all test cases.
85f0864 Merge branch 'private-master'
2c35d81 Merge branch 'master' into aj/noproject
fc05123 pulling in master
ba5376d  typos
439eeed added calls to molden writer in ccdipole, and added checks for options if NO/NOONS are to be printed
66a144d Molden NO writer added to Molden writer Class
c44f567 Merge branch 'master' of https://github.com/psi4/psi4public
4a310c3 Update reference to PCMSolver module
99bc6f7 Merge branch 'master' of github.com:psi4/psi4public
ba576ca Merge branch 'master' of github.com:psi4/psi4
04c1ff3 merge in private master
1e4cd03 Minor changes
18172f8 Minor changes
efa2377 Merge branch 'master' of github.com:psi4/psi4
78f151d fixed consecutive backstep counting error.
e0c4933 SORHF is deprecated here and moved into libscf
32ef0f6 Minor revisions
1b74627 Minor revisions
2a8bc1d SOMCSCF: RASSCF support is now complete
f8f7ab3 Merge branch 'master' of github.com:psi4/psi4public
c602400 Merge branch 'master' of github.com:psi4/psi4
48dbb1b CI now uses libtrans instead of transqt
2035369 Libtrans: Custom MO spaces are no longer global, but specific to an object
2fafa73 Merge branch 'master' into aj/noproject
92d31ff Merge branch 'psi4/master'
0d20978 Merge branch 'master' of github.com:psi4/psi4public into public/master
1da7a3b Updating dfocc
ed335c8 Updating dfocc
bf70ccd fixed bug in exception for new linear angles; now will restart.
ab8c206 Merge branch 'master' of github.com:psi4/psi4 into public/master
d9b12d9 Merge branch 'master' of github.com:psi4/psi4public
192f5a3 Merge branch 'master' of github.com:psi4/psi4
a6b1549 Cuts some unused code
8f60154 merigng. Merge branch 'master' of github.com:psi4/psi4
df845bd Added python returns for CC optrot data.
e68b0cf Migrating to libtrans, DETCI calculations will fail if fzc energy is needed for now
1ebc481 Second constructor for integraltransform should now work
4f79ed2 Merge branch 'private-master'
6406765 Merge branch 'master' of https://github.com/psi4/psi4public
0cb0f32 Merge branch 'master' of https://github.com/psi4/psi4
0c0d0d2 Cleaned up X2C code and added new tests.  This commit modifies the behaviour of X2C.  By default the X2C equations are solved in a decontracted basis set.
7016f3c Merge branch 'master' of github.com:psi4/psi4
a6539b6 Minor revisions
d7029cf Minor revisions
1712873 Merge branch 'master' of github.com:psi4/psi4
bff0c93 static MKL with Fortran language extension
e4676ef Merge branch 'master' of github.com:psi4/psi4public
31fcfa4 Merge branch 'master' of https://github.com/psi4/psi4public
996f01a Merging. Merge branch 'master' of github.com:psi4/psi4public
96bdafe Merge branch 'master' of github.com:psi4/psi4
3acae2a Merge branch 'master' of github.com:psi4/psi4public into aj/noproject
43b7827 Merge branch 'master' of github.com:psi4/psi4 into aj/noproject
93757d3 UHF stability analysis bugfix for eigvec following.
4323b95 Cleans up header files
2f8d7e7 Resolves issue with missing C++11 header functionality
bb42ef8 Merge branch 'master' of github.com:psi4/psi4
5d57157 Merge branch 'master' of github.com:psi4/psi4public
5cb0b3f Should now compile without C++11 headers
488e8fb Re-calculates memory required by density fitting.
27103b2 Merge branch 'master' of https://github.com/psi4/psi4
32b7631 Sets C1 point group and AO_BASIS=NONE as default for density-fitting DCFT computations. Adds a DF_BASIS_DCFT option.
796841c Adds density fitting technique to RHF/UHF-ODC-06 and RHF/UHF-ODC-12.
7b61208 Merge branch 'master' of github.com:psi4/psi4
a1ce56f Diagonal guess now works for CASSCF test cases with new SOMCSCF module
8163a06 Adds missing newline to version_str.
0c5db70 Merge branch 'master' of github.com:psi4/psi4
47c6934 ccdensity/dipole.cc changes kept here, other local changes from this project (polyradicals) to be added
6d7283c Merge branch 'master' of https://github.com/psi4/psi4public
7fb6d45 Merge branch 'master' of https://github.com/psi4/psi4
2ecb329 rearrange fortran logic so can default interfaces on when fortran compiler specified. dkh now builds by default when compiler available.
9f8abc9 Merged master
495f177 A few tweaks and tests for second-order SCF
ced613d Second-order convergence method for RHF based wavefunctions
81024ee Fixed vertcat and horzcat for matrices with irreps. Doublet now support zero irrep matrices.
8fee149 Added AXPY to the matrix class.
daab1a6 Fortran runtime libraries needed to link PCMSolver in are not hardcoded
26019a1 Update reference to PCMSolver module
b071a17 Add reference for PCM-DFT test case
ea94de3 Merge branch 'master' of github.com:psi4/psi4
4c2b00e Merge branch 'master' of https://github.com/psi4/psi4
74f0eed Adds RHF-ODC-06 analytic gradient tests.
8e9b88c Merge branch 'master' of github.com:psi4/psi4
57b5fd7 Updates DCFT manual section
c0a3d3e Adds RHF-ODC-12 analytic gradient tests.
3ab4c21 Merge branch 'master' of github.com:psi4/psi4
3f13368 Sets RHF reference default for DCFT
6f07141 Merge branch 'master' of https://github.com/psi4/psi4
3903a64 cleaner psithon2 fix
3116309 Merge branch 'master' of https://github.com/psi4/psi4
0c96c05 ODC-13 and THREE-PARTICLE=PERTURBATIVE options with RHF reference will throw.
fbc133f Merge branch 'master' of https://github.com/psi4/psi4public
fdce20d prepare puream qmefp scf comparison w/Q-Chem. when this passes, #115 and efp single points are ready to go.
ee4b0d5 Merge branch 'master' of github.com:psi4/psi4public
c43681f Resolves test case failure for min_input.
552d55f Merge branch 'master' of https://github.com/psi4/psi4
25944cb Modifies dcft1-dcft5 test cases.
1deb499 Merge. Merge branch 'master' of github.com:psi4/psi4
3cd895d Added set_frzvpi() to wavefunction.h.
e5759e4 Merge branch 'master' of https://github.com/psi4/psi4
ac95bf2 Makes RHF-ODC-12 energy equal for AO_BASIS=DISK and =NONE. Modifies dcft9 test case. Set ODC-12 as the default DCFT functional.
ba808c1 Merge branch 'master' of https://github.com/psi4/psi4public
5bba542 minor changes to (t) in fnocc module.  i think this fixes the psi4/conda fnocc1/2 test case errors
6f37ef6 Added test for new UHF stability analysis + bugfix
81cfbac Resolves conflict in proc.py.
9ae7248 Adds spin adapted version of odc-12.
533399d Merge branch 'master' of github.com:psi4/psi4
bc344ae Adds ability to recompute hessian at another level of theory
144f58e Merge. Merge branch 'master' of github.com:psi4/psi4
2f650f2 Correcting reference outputs for proper polarizabilities.
f8f49ba Merge branch 'master' of github.com:psi4/psi4
210f693 Revert "In case nullptr is not defined by your compiler"
fd85665 Revert "Attempt to patch a patch I did yesterday"
86d78ed Revert "Attempt to patch a patch I did a few minutes ago"
de3c964 Merge branch 'master' of github.com:psi4/psi4
742ecd7 Resolves issue with frozen Cartesians being overzealous
dcc5bb7 Merge. Merge branch 'master' of github.com:psi4/psi4
21d39ce Fix to BSSEFactory.cc and ccresponse/polar.cc
5a3b960 Merge pull request #105 from amjames/aj/sep-ref-energy-117
b1144c6  removed energy('uhf') from test mints8
f95da3b Merge branch 'master' of https://github.com/psi4/psi4
7cc1eed frac convergence param to fix #129 across more computers
28ab3a9 Attempt to patch a patch I did a few minutes ago
3a51bda Merge branch 'master' of github.com:psi4/psi4
c6b5cca Attempt to patch a patch I did yesterday
8e3df93 distinguish interface mrcc tests. fix lowername issue
380f591 Merge branch 'master' of https://github.com/psi4/psi4
0f34751 update frac test case to continuous reference fix #129
2e597d9 removed energy('uhf') example from samples
8fea2e5 Resolves conflict in wavefunction.cc
ba83832 Modifications for RHF DCFT.
da8ab1e Removed energy('uhf') example from docs
76d1803 Separated reference from method in scf gradient/property functions
715597f Dft/scf energy calls tested
44531c6 Removed parse_cf_cases from run_scf
2e63f6c  removed r/ro/u/{hf} from procedures tablue under gradient, energy, and property
867cea8 In case nullptr is not defined by your compiler
9315bc3 Update dalton_ref file and modify PSI input to match DALTON DFT defaults
883e654 Missed one in libint
a1a76d8 Silences warnings in libint
1ba704a Merge pull request #152 from rmcgibbo/line-exception
3caf91a Format exceptions
5029b1f Merge branch 'master' of https://github.com/psi4/psi4public
8f24af8 Add a little note early in the manual
4064abd Merge branch 'master' of https://github.com/psi4/psi4
2898243 maybe detect CheMPS2 installed as Debian package
b6f9857 :Merge branch 'master' of github.com:psi4/psi4
c0c7fc9 Resolves error with Intel 15 on SLES
721a214 Merge branch 'master' of https://github.com/psi4/psi4
e69ceef Added tutorial and forum to README, changed mode to md from rst.
2dc11b2 Merge branch 'master' of github.com:psi4/psi4
4c0da49 Fixes failing cubeprop test case
de9987b Merge branch 'master' of https://github.com/psi4/psi4
e49bd65 Fixed file path to psiaux1 and psiaux2
2451b1c Merge branch 'master' of github.com:psi4/psi4public
5adc059 Removes openbabel and src/lib/libbabel
7445d5c Merge branch 'master' of https://github.com/psi4/psi4public
11ceac9 Move warning to caution
f3b0309 Merge branch 'master' of github.com:psi4/psi4
61c27b8 Add DFT-B3LYP test case with PCM
eb78795 Merge branch 'master' of https://github.com/psi4/psi4
bf8b14e possible fix for sph scfefp issue
a47c984 Merge branch 'master' of https://github.com/psi4/psi4public
411dba6 Merge branch 'master' of https://github.com/psi4/psi4
df5a4ce update samples
58b65f0 fix skeleton test not working, I hope
b47769a Updating dfocc
572d5f7 Updating dfocc
cd70768 Merge branch 'master' of github.com:psi4/psi4
77fbeec Merge branch 'master' of https://github.com/psi4/psi4public
9523f53 timestamp the docs
3e9792b Add a bit more visibility of the excellent python wrapper functions earlier in the manual
597906a Add a cross reference
b6d4af0 Trivial clarification
b8dcb31 Update tu6 example
a39f584 Update tu4 test case to do opt and freq together
b4a9d9a Merge branch 'master' of github.com:psi4/psi4
c9abd0d REL_METHOD to RELATIVISTIC. or RELATIVISTIC_TYPE if you prefer. refer to psi4/psi4public#149
4ea9bb7 Merge branch 'master' of https://github.com/psi4/psi4public
18f3da3 Merge branch 'master' of https://github.com/psi4/psi4
95d9882 references psi4/psi4public#149 a few bullets- energy-1, dft-3 libefp-2 and plugin links
d7fec61 sirius is everywhere
19f6751 Updating dfocc
5ea341d Updating dfocc
68d02f2 Minor doc update
c84a0b9 Merge branch 'master' of github.com:psi4/psi4
d36d5d3 Update RAS1, etc., to globals scope in manual
20f2029 Add note about aliases of keywords
f6e9728 Fix typo
73e956b Update tutorial 4 without PK and to add a paragraph on thermo analysis
6578bf5 Merge branch 'master' of https://github.com/psi4/psi4
13e610d removed throw PSIEXCEPTION in compute_orbital_gradient
f3a77ba misunderstanding. ROHF grad should be back.
951e4a3 minor docs edits
598a18e Merge branch 'master' of https://github.com/psi4/psi4public
d67fe47 Throw PSIEXCEPTION if ROHF Gradients are called
d5cc8aa Added filepaths for auxiliary directories in input and CMakelists.txt
b551ba7 Merge branch 'master' of github.com:psi4/psi4public
24342bc libint now compiles in debug mode with no warnings
9e77568 Removed info about old command for running tests
9ac5191 Fixed formatting issue
1299b12 Merge pull request #147 from jeffschriber/merge_mp2_doc
3267041 Added small list of methods with links to occ.rst, remove dfocc
940c14b Merge branch 'master' of https://github.com/psi4/psi4
c805bd0 Replaced sys.exit(1) with TestComparisonError or ValidationError
0c7104a Merge branch 'master' of https://github.com/psi4/psi4
15bb14f By popular demand, removing sto-3g from plugin template
14c806d Removed redundancies in OCC manual entries
3c8e089 Fixes failing cubeprop test
8e692da build=release warning free w/GNU 4.8.4 compilers
d248e1c Changed X2C test to reflect new keywords.
69a5e7f Renamed X2C variables.
e9503a7 Merge branch 'master' of https://github.com/psi4/psi4public
f1c4325 Loosening convergence criteria on cclambda for transition properties.  Corrected corresponding psitest.pl tolerances.  Fixes cc55.
d9b5b74 Updated DCFT manual section and keywords description
ebdfebd Merged psithon2 fix
3b75640 Merge branch 'master' of https://github.com/psi4/psi4public
16fe9d9 Add ODC-13 reference to intro
6218756 Adds missing file.
97b0da0 Adds X2C test case to tests/CMakeLists.txt
db812d4 Merge pull request #141 from prakashverma/master
4e0169e Merge branch 'master' of github.com:psi4/psi4public
84101b2 x2c test added
5676f90 opt-lindep-change tests
d3dc745 Merge pull request #140 from prakashverma/master
db2722f Merge branch 'master' of https://github.com/psi4/psi4public
aad1913 Merge branch 'master' of https://github.com/psi4/psi4
c4af104 Added test case for cubeprop.
b9a57bc x2c added
80f19eb x2c added
d38521c Commented out some of the test cases for frac.  Two do not pass
6d680ba Merge branch 'master' of https://github.com/psi4/psi4public
3eeb84f CMake sphinxman is now updated for python3
d681a1d :q qMerge branch 'master' of github.com:psi4/psi4public
75f10dd Merge branch 'master' of https://github.com/psi4/psi4
3332137 Got psithon2 test to work by setting PYTHONPATH and PSIPATH in input
54e28dd Fixed fd-freq-energy-large
ea27d51 Setup is now python3 compatible.
053a677 Merge branch 'master' of https://github.com/psi4/psi4public
a93e77e Should automatically select python 2.7, 2.6, and then 3.3. @robertodr Does this make sense?
63a54b3 Fixed fd-freq-energy-large
bbad5dd Merge branch 'master' of https://github.com/psi4/psi4
931ed80 fix input bug found by @tparker36
c69505e Merge branch 'master' of github.com:psi4/psi4
7c8c143 Merge branch 'master' of https://github.com/psi4/psi4
8ce3c9b Changed "make tests" to "ctest"
2c9a0bf Merge branch 'master' of github.com:psi4/psi4
4a45412 UHF stability bugfixes and improvements.
aa932c8 Merge branch 'master' of github.com:psi4/psi4
398a872 Merge branch 'master' of https://github.com/psi4/psi4
205d19e Corrected reference Nuclear Repulsion Energy to make test case pass
ce843d5 Removed largeatoms test until we have ecps
8141170 libmints now cleanly compiles in Debug configuration
37501a3 molden writer is shift to the end of OO codes, which causes the failing grad tests
f61c534 molden writer is shift to the end of OO codes, which causes the failing grad tests
b8e1de0 Added some int->size_t changes in libthreeindex
bbc83a9 Merge branch 'master' of https://github.com/psi4/psi4
330cc90 docs fixes
6fa8ce5 Updating capabilities table for df-ccd and df-mp3
daeda51 Working on MP3 PDMs for the UHF ref
960e9e8 Updating dfocc
f29e515 tightened up opt3 with exact scf for comparison with qchem
d31494b fixed opt3 with tighter convergence criterion
d9ceea0 Fixes test case sad1
2ae19bc Merge branch 'master' of https://github.com/psi4/psi4
23df707 add dmrg refs. deprecate INSTALL file. re-route build docs to wiki.
adb72e4 MP3 response PDMs
e55a1ae fix docs. add smallcaps to Psi4 docs.
b6b4d26 Corrected bug in UHF stability analysis
d6989a6 Revise docs to note we have only RHF/UHF gradients for df-mp2
dd30e10 Revising the name of molden file for DFOCC
eedaa0c Saving optimized MOs to wfn and writing them to the molden file
462a002 Merge branch 'master' of github.com:psi4/psi4
0d79523 New UHF stability analysis code.
4e8f573 Minor revion in dfocc
f3f0479 Adding qchf option to scf
8a20606 Minor revision in proc.py
b0e0fbc Updating date for dfocc
2a9327b Quadratically-convergent SCF algorithm for DF-RHF/DF-UHF can be requested via energy(qchf) command
616692c Adds model number (60) for additional Haswell processor
f308650 Adds GUESS_MIX keyword to UHF/UKS to generate broken-symmetry guesses and updates the manual.
37e616f Change Mk-MRCC residual definition to a weighted average over all references.  This fixes a problem when one or more references have a near zero weight but contribute with a nonzero residual.
f2ab294 Merge branch 'master' of https://github.com/psi4/psi4public
355057d Merge branch 'master' of https://github.com/psi4/psi4
f40f7d8 Happy 4th psi4: Now you can generate cube files.
480d1a6 Merge branch 'master' of https://github.com/psi4/psi4
8da8437 fix rotor testing in thermo
99a5cdf UHF DF/CD-MP3 is implemented
f87c4d4 Merge branch 'master' of https://github.com/psi4/psi4
6d4a83b Add options for cube properties.
6ad6bf8 RHF DF/CD-MP3 is implemented
33e87e2 Slight patch for pubchem1 test case; Psi4 is having trouble guessing the triplet occupation.
1776b43 Fixed bug in CIS symmetry, fixed HDF5 detection.
8ad26c2 Fix potential memory overflow problems in fnocc/triples.cc
412522c Adds missing header file
eb8a428 Resolve merge conflict
6aa92f8 Added error for SAD with user specified guesses
3e5c1cf A minor improvement in the lambda codes
424df4d Fix integer overflow in lowmemory_triples routine of fnocc
77e89bc Made building CheMPS2 off by default
7c356ff Made building CheMPS2 off by default
cb40ff6 Merge branch 'master' of github.com:psi4/psi4
50e992b avoids recreated gazillions of psio objects in low-memory triples
017b220 Merge branch 'master' of https://github.com/psi4/psi4public
c23aa0c avoids recreate gazillions of psio objects in low-memory triples
53cbb7e Made building CheMPS2 off by default
730999d Made building CheMPS2 off by default
9399630 conda recipe for Grimme's dftd3
300c05e binstar.org became anaconda.org. update conda recipe
3d8a747 more extract_changeset fixes for integration with cmake
ff51ecd new docs location in README, testing switch of github feed
48ea05b Merge branch 'master' of https://github.com/psi4/psi4
1708ea0 squashes excessive printing in code that not really accessed. should be reviewed by @lothian
ae791a8 uglier dict definition to accomodate python 2.6, fixes #97
2e101dc Adding tests for df-ccd and df-ccsd gradients
4b0e228 minor revision in driver.py
6ebbe5f Updating docs
d103783 Removin temp files
be183fb Removing temporary files
dea0167 DF-CCD analytic gradients are implemented
3897044 DF-CCSD analytic gradients are working
d9c80c5 Merge pull request #104 from wpoely86/moldenwriter
53f9539 do not directly compare doubles
e8fcbdc PDMs are implemented for DF-CCSD
d9ae566 Somehow my typo got checked in....
c795887 Updating dfocc
b05933f Removed profiling flag and tweaked how GTFock is called; shoudld be ready for testing
30e1a07 Make GTFock replace DirectJK
8ecf8a5 DF-CCSD T and L ampitudes are fixed
b2a0517 GTFock is now incorporated into the JK object, but you probably don't want to use it yet
dbd1397 SOMCSCF: Approx diag now supports RASSCF. SOMCSCF is now integrated into detci.
83fedd6 First implementation of DF-SOMCSCF, C1 MCSSCF currently works. Still a few small bugs with symmetry.
3dd33f0 Libthce: Added access to the number of auxiliary functions
af03a15 Merge branch 'master' of https://github.com/psi4/psi4
f2de7e6 separate CSX generation code from psi4 repo ... it's headed for a plugin
355b6c4 prepare to remove OpenBabel dependency
6c022fa patch up csx not working for ci/cas b/c no orbital energies. collapse some repeated code into fn for csx
48be464 move CSX testing into function
47398d8 Add hooks to energy() etc. in driver for plugins to access like they do procedures table
a7881da Noteworthy Change! psivars cleared upon invoking energy(), grad(), etc. Say something if this makes trouble.
0de2c0c modified test to require displacement maximum to reach fixed coord goal
066c2ca Merge branch 'master' of github.com:psi4/psi4
18dec25 improvements to fixed equilibrium coordinates some ULI declarations to stop some warnings.
78f6953 Add link
9d4ecf6 Merge branch 'master' of https://github.com/psi4/psi4public
43de5c6 Minor edits
bea18dd Made GTFock work with recent CMake changes
2e4843a Added axpy to the Matrix class.
7394198 Minor cleanup to SORHF, now supports multiple irreps
a058e9e Updated a few functions to properly handle matrices with more than one irrep.
1f3f38f expand hf/uhf/roscf, etc. definitions from energy to grad/prop
43f9995 Started SOSCF library with a SORHF solver.
915133f formatting fixes for NBOWriter file 47
acb8065 fix setup so enable/disable add-ons. otherwise would have to have --normally-disabled-add-on --no-normally-enabled-add-on. this way can have --normally-enabled-add-on off --normally-disabled-add-on on
d4e56dd Merge branch 'master' of https://github.com/psi4/psi4
169fe07 temporary fix for no-tag situation
68f6aa5 Fix failing test case; old ref nuc rep was a bit inaccurate
425d787 Merge branch 'master' of https://github.com/psi4/psi4
a36da49 tweaks to NBOWriter: bohr to ang for coord, scientific notation for orbital coef
6b1f78c slight clean-up of setup: remove inconsistent =, remove unused argument, rename build math, clarify explicit_libs role
87bc2e2 CheMPS2: add flags to setup, forward blas/gsl/hdf5 values from psi4 to chemps2 build
d3cd248 Removed MCSCF_get_mo_info, cleaned up whitespace, and changed MCSCF printing to include DETCI printing for now.
f56e9d6 ciwfn now always contains opdm if available, and new read functions were moved into the ciwfn.
398adb9 Rename variables from frozen to dropped, allowing frozen to take on its MCSCF meaning throughout the code
b8d0381 Update notes in progress for DETCI
bc50f88 Fix defaults in ras_set3() and failing test case casscf-fzc-sp
6f78428 Move orbital space options to global area
df3e3a1 ras_set3() function to set orbital subspaces for CI; more clearly distinguish between frozen vs restricted
a1d3a60 Rename efzc to edrc (frozen core to dropped core) in hopes of avoiding potential confusion about specific meaning of frozen core in MCSCF
112f7c0 (1) Rename frozen core to dropped core in lower-level routines, to avoid confusion with the MCSCF meaning of frozen core (which is that the orbitals are kept doubly occupied *and* not allowed to rotate), and (2) removed core orbitals from the number of electrons in RAS1, which was a historical artifact.
b212dec Printing cleanup and no longer print debug info if -DDEBUG
0c4ae42 Updated NOTES
1c5cd13 Rename COR to EXPL_COR for low-level DETCI routines to make it more clear what these things are... core orbitals that are explicitly included in the CI; feature not currently in use.
604cfe8 Revert "DETCI: get_mo_info update, should have univeral parameters now."
426ae45 Revert "Merge branch 'ciwave' of https://github.com/psi4/psi4 into ciwave"
5ecbd2a DETCI: get_mo_info update, should have univeral parameters now.
dfb239c Added MCSCF_ints, just scratch space at the moment
d8b4c35 Reworked MCSCF_indpairs. Reduction in MCSCF_CalcInfo params, reduced number of temporary arrays, and removed memory leaks of these temp arrays
d008d61 Removed second half of the rasci-ne test until ciwave is finished
024aeb6 MCSCF: Now uses wavefunction based orbitals
c275eac DETCI: Now builds a wavefunction object and loads a few simple variables into it
a700b4c MCSCF: Orbitals are now only read once. Simplifies the code
d4afd30 Massive MCSCF header cleanup.
99752df Mild MCSCF code cleanup
6178ba7 MCSCF theta vector are store, not read/written every step
cf62c2c CIWave objectification, first round
4ed061c zlib: add argument to setup, fail pcmsolver if not found (in line w/chemps2)
c0b05cd A and B monomer energies added in FISAPT
f8fb5cc Some F/ISAPT samples
cc798a0 Minor change to FISAPT
eebbab7 Minor printing bug in FISAPT
ff787ae Some additional F-SAPT helper scripts
12c332c Some more automatic defaults for FISAPT
15c76fe Merge branch 'master' of https://github.com/psi4/psi4
0ff12dd Minor comment error in fisapt.h
926a16d F-SAPT analysis scripts and pymol helper files
127764a Merge branch 'master' of github.com:psi4/psi4
be56137 improved robustness of fixed coordinate optimizations
8ebdb4f Merge branch 'master' of https://github.com/psi4/psi4
73f376b squash File::Slurp.pm dependency
ded771b fixed bug that caused cartesian coordinates not to be identified as redundant or equivalent. Added user input syntax for frozen cartesian coordinates.
2139156 Sensible default options for FISAPT
4d40522 hint so -DSPHINX_ROOT is searched for sphinx-build
05a0462 Merge pull request #97 from wpoely86/tmpdir
8065cdc Merge pull request #99 from wpoely86/fixtime
374a896 Merge pull request #101 from wpoely86/chemps-time
100ec59 Add timings to chemps2 module
ff35b38 Print time in the same format as in other places
fa0cc0d Fixed frzc in FISAPT to be < C++11
eaf8542 Initial commit of FISAPT code
7bbbf98 Surgery to remove unfinished DFT-SAPT/A-SAPT code
5a4c3e6 Adding fully-contracted cc-pVTZ MinAO basis for IBO Localization
53ddd4e Updating dfocc
eada071 Exposed some const-refs of molecule fragment composition to the user
4893696 Use $TMPDIR for default of PSI_SCRATCH when set
dde3c81 Merge branch 'master' of https://github.com/psi4/psi4
340838d try @andysim fix for spherical basis sets with efp
e584c75 Merge branch 'master' of github.com:psi4/psi4
35f4220 Added Cartesian AO converter to wavefunction, to allow backtransformation of density matrices all the way to Cartesian basis functions.  This should fix bugs in OEProp and the EFP interface.
f87dca4 update supported architectures/compilers section
1807945 Merge branch 'master' of github.com:psi4/psi4public
a086a10 Merge branch 'master' of https://github.com/psi4/psi4public
fcbd1ab export more libmints, fix function description, tidy spacing in writer
2e0dee3 Merge branch 'master' of github.com:psi4/psi4public
65aea90 fixes fnocc2
d3495ce fixes fnocc2
b323266 Allow reading old scratch files by proper renaming
8f949b7 actually fixes #95
c1bd91e oops, permit scientific notation in geometry spec through more capable regex.
895e104 fixes #95 by uppercaseing angmom characters in Molden files
78c11cb Minor changes
f295b49 switch back to prev csx writing for present. test cases with csx checking will fail (tu1, dft-psivars, dfmp2-4 ?) when write_csx is on
839b14a Merge branch 'master' of https://github.com/psi4/psi4
58b04ae start alternate scheme to form csx block directly from psivars
76b9076 Working on DF-CCSD gradients
54ce93f Efficient evaluation of Vabcd term
0c13c8e Fixes type cast bug in Matrix class.
d6af2c2 Merge branch 'master' of https://github.com/psi4/psi4public
b816db8 More int -> size_t changes in the Matrix class.
0c1adf2 Correlation PDMs for DF-CCSD
3f0022f more flexible checking for psivar <--> CSX energy translation
689203f 5/6/2015 update
005ff17 avoid Presort TPDM function for closed-shell DCFT case
1d475a6 Update Z_to_element.h
ee686e2 Merge branch 'master' of github.com:psi4/psi4
42cdda0 Starting Code Rearrangement for Psi4 2.0
4b38699 Update Timer.cc
3ce49e1 Merge pull request #87 from rmcgibbo/patch-2
927604b Inputparser fix for slashes inside option string
a56868b Merge pull request #70 from wpoely86/istring
201b68f Merge pull request #75 from wpoely86/perl
7ae59dd Merge pull request #86 from rmcgibbo/patch-1
65a4d6d Fix input processing error
8aa3eb2 Merging. Merge branch 'master' of github.com:psi4/psi4
c9e8f78 Fixes to CC dipole code and ROA code.  set_mass added to molecule.h.
a0c6957 t pusMerge branch 'master' of github.com:psi4/psi4
c3eb1c9 Ran into an instance where PSI_VERSION is undefined.
dbff39b Merge branch 'master' of github.com:psi4/psi4
20d9013 Automatic MM parameter assignment worksgit checkout boost/CMakeLists.txt git checkout boost/CMakeLists.txt
90ee4f7 Merge branch 'master' of https://github.com/psi4/psi4
34dcae6 Merge branch 'master' of github.com:psi4/psi4
1694568 Merge branch 'master' of https://github.com/psi4/psi4
199b0ff enable dependency forwarding in chemps2 conda recipe
d35e30b Deleted obsolete variable container in dmrgscf.cc
f626e12 Overwrite CheMPS2 "/tmp" path with PSIOManager::shared_object()->get_default_path()
4b53cab inner workings of CheMPS2 build integration- Config file and Find module
3032903 public face of CheMPS2 build integration
aab54b6 update conda chemps2 recipe to install to lib and redistribute libiomp5.so
0248b2c nab modern FindGSL from cmake 3.2
d02e50a fix dependency issue & add advice to spare other hopeful system boost users many hours
c0e0e90 Merge branch 'master' of https://github.com/psi4/psi4
8487d43 update libchemps2.so conda so as static as possible, old libc, and MKL embedded
222b247 docs show both sortable and githash version
e380d22 switch array option syntax for consistency; no known problem
73f97f1 AutoFxnalGroups almost working, still have a few bugs with establishing priorities
dfdcbe3 Merge branch 'master' of https://github.com/psi4/psi4
985463d Added ao_overlap to MintsHelper
2a17578 Merge branch 'master' of https://github.com/psi4/psi4
e5d5098 new version generation that avoids unnecessary rebuilds
35e4583 start conda-build for CheMPS2
7e3a80e psi4 --version no longer segfaults!
b2ec10c turn off auto-building of example plugins (fpic now always invoked so not serving old --with-plugins purpose)
37a1c92 Adds DMRG from CheMPS2
12e7c91 simplify? cmake for version generating
a16f20e Uses sortable version number and shortened git hash in output file
e696305 flake8 cleanup for molutil. need commit
78fea80 flake8 cleanup. need commit for testing
ba1657f add autodoc of psi4 module back to docs. update samples
30dbdbc update binary installation instructions
bc90ddc Merge branch 'master' of https://github.com/psi4/psi4
b504eb9 I am shocked, shocked that no one has used Tellurium 106 in psi4
17d9789 Merge branch 'master' of https://github.com/psi4/psi4
5121f46 example for testing csx within usual testing structure
c0cb6df Bypass wavefunction or procedures table when not available for csx.
59a24c5 Merging oeprop fixes. Merge branch 'master' of github.com:psi4/psi4
fe11a38 Fixing ccdensity for OEprops with frozen-virtuals and UHF refs.
d19b70f Merge branch 'master' of https://github.com/psi4/psi4
9314919 Fixed compile error
f870cc7 Merge branch 'master' of https://github.com/psi4/psi4
a2211f1 Try2 to fix my supercomputer error
4ea6ecc Merge branch 'master' of https://github.com/psi4/psi4
6f8194c spacing changes in csx portion for flake8
2335814 Fix csx (1) filename to mirror output files, (2) email handling when keyword left blank, (3) opt() calcs so not crash
bc00916 necessary but not sufficient flags to build openbabel with swig python bindings needed for csx
f019501 clean up some spacing in driver. properly add psithon2 (3D!) test case
b432d72 fix psidatadir for plugin building
af68750 New more descriptive exception class and hopefully fixed problems holding vmfc(n) back for large systems...
9601d59 Fixed glitch where groups weren't read correctly
4ff8654 Removed initializer lists as this also doesn't appear to work with Intel 13
bbeaac6 Merge branch 'master' of github.com:psi4/psi4
a8f5c61 Removed strong enums owing to problems with intel13
417fc8a should fix optimizations with user-spec basis sets
2683c4f Fixing psi compilation error due to missing libmm
33d0695 Wasn't ready to add libmm
cdb1957 Fixed GCC errors
79e1b50 Removed Debugging Printing
aa261f2 AutoFxnalGroups operating at 50%
094abab Fixed a typo in the return value of the F subset helper MO function.
a796138 Added F subset helper, based on D subset helper.
aeeed90 Merge branch 'master' of https://github.com/psi4/psi4
e2aeef4 Fixed PubChem only grabbing 2D structures; noticed by Bing Wang
ffad1b8 Update README.rst
ef70c74 make renaming psi4 exec apply to the shared library also
e677a79 setup script properly pass along quotes in option values with spaces
9562d03 ... and enable static/xhost/libc flags to pass to plugins so they can be built with minimal library dependencies
8e290fc ... and auto-test example plugins
97ee562 ... and a few more plugins build changes
2869ac7 ... and make them build automatically- make now looks really untidy compared to cmake
67d35b2 make model plugins work again
5496945 Update README and update conda recipe to use otf versioning
812a03f build boost with fpic (psi4 code already does by default) to support building psi4.so
e448863 Merge branch 'master' of https://github.com/psi4/psi4public
65f80ed Update CTestConfig.cmake so that it sends build results to testboard.org
4f42bbe Merge branch 'master' of github.com:psi4/psi4
d9dab85 Mods to frozen-core energy storage in wfn.
e1e83db fix building psi4.so on Mac since switch to RDR cmake system
b97c895 adding the ico file needed by docs
261e9dc add some conda docs
90d9583 Merge branch 'master' of https://github.com/psi4/psi4
0237844 fix baking PSIDATADIR into conda executables
3a475e7 Added Darrin York's fix to the OS recursion code.
413046f Removed lambda fxn icpc choked on
f48e223 Merge branch 'master' of github.com:psi4/psi4
bac9b9f VMFC(n) corrections work
2eae10c Adding frozen-core energy to Wavefunction.  Transqt2 writes it there.
03f5720 Change location of PCMSolver from external to interfaces
9b20fdf Solves incosistency with PCMSolver Python script location observed by TDC when specifying a nonstandard prefix
5307bcf Merge branch 'master' of github.com:psi4/psi4
aed465f need a commit
e0f2d24 Update reference to PCMSolver module
4b9a6dd initial checkin of conda recipe. a hard-coded path in build.sh so can't immediately be run, in general
bd983ad Merge branch 'master' of https://github.com/psi4/psi4
854b162 temporarily disable building openbabel. (a) haven't reconciled it with the binary build, (b) not used for anything but csx, (c) to use it for csx need other dependencies not yet worked into cmake
de7d566 cease installing module static libraries with make install
cac28d2 make install adds share/psi/scripts and share/psi/samples directories
7760ce9 cmake flag LIBC_INTERJECT lets you insert libraries early in the final psi4 linking to reduce libc version dependency
0b2d376 cmake flag ENABLE_STATIC_LINKING turns on static linking to libc++, libgcc, NOT libc, and to math libraries EXCEPT pthread
2d7d891 cmake flag ENABLE_XHOST on by default can be turned off for arch-indep builds
84f4fd1 All Makefile.in, MakeVars.in and MakeRules.in removed. configure.ac and m4 removed. Bye bye autotools
51486c8 Merge branch 'master' of https://github.com/psi4/psi4
d594537 banner logos for psi4numpy and psi4education, psi4square with white bkgd for placement on dark colors
7a434d3 Libtrans: Fixed double free issue.
8571aa6 Do not hardcode path for Perl
a01afa1 Added a name check to py_psi_ccenergy()
e5697fe Merged roa branch into master.
e1e3ae2 Only define custom commands when the target exists (sphinxpdf)
bbc6984 Corrected sign issues for G' tensor.
d8963cd Merging master into roa (try #1)
4719d06 Merge pull request #72 from wpoely86/cmake
348f531 PsiUtil seems to be missing from the PSILIBS list
efc045e Drop unneeded line
f0ce03f Fixed printing glitch
b3f5137 Merge branch 'master' of github.com:psi4/psi4
36fe803 Fixed printing glitch if user selects stdout
7b2e744 Fxnal Groups Appear to be working again
36f2236 Halfway done with functional group recognition
e36df5c Fix CMake error when LaTeX and pdfLaTeX are not present
25cb48a Adds hooks for scaled F12 fundamental
e2ada58 New F12 scaled integrals. Needs to be tested
4bfb3cf Change name to test
5a9e04d Merge branch 'bwang2453-master'
c1a11a9 Merge branch 'master' of https://github.com/bwang2453/psi4 into bwang2453-master
8cc7f72 fix compile issue with header
4475693 Merge branch 'master' of https://github.com/psi4/psi4
29c3cb6 Fixed template error in new Table class
437313f Merge branch 'master' of github.com:psi4/psi4
fc96efc Removed hard-coded restriction to SCF
b673401 Merge branch 'master' of https://github.com/psi4/psi4
775958b partial samples update
8871ade adapt csx keywords to usual psi4 usage, make mp2 work with csx
8077f83 Change Molecule::GeometryUnits::Angstrom to Molecule::Angstrom. Fixes issue #94
2769011 Differiate between StringDataType and IStringDataType
5ca2de4 Use filename.c_str() in open() function. Fixes compilation error with Intel 13.4
d36ee49 Merge branch 'master' of github.com:psi4/psi4
947de4a Creation of list of libraries to link psi4 executable against is now decentralized to subdirs
0d04325 Fixes failing pcm1 test
7cf9e32 Merge branch 'master' of github.com:psi4/psi4
cfbca74 Patch for matrix.h
428fb5e Add Psi4Util to list of libraries PSILIB. This seems to fix Ryan's trouble with the linker error on Boost Chrono/Timer.
71e3cda fix up favicon and logo in docs, add tight-bounding-box logo image that psicode.org needs
4161aac compromise on logo small caps, add favicon
8d4ae7a Merge branch 'master' of github.com:psi4/psi4
3ce7582 Fixed bug in oeprop's compute_esp_over_grid, pointed out by M. J. Harvey.
6ab91cf Deleting redundant lines which were not avaliable in my sources
4eb522e minor fixes for CSX version 1
2e969b0 docs update date, add favicon
cde89ed Added manual section describing new grid oeprop calculations. Updated samples.
3087a8b Renamed libfrag Molecule.h and Fragment.h, to prevent clashed with existing files on the case-insensitive OSX operating system.
dfd2303 Merge branch 'master' of github.com:psi4/psi4public
acba96c Merge branch 'master' of github.com:psi4/psi4
ae20c7c Added ESP and field computations, over a user-supplied grid, to oeprop.
0d31727 Fixed template error that didn't show up on my system, but on the supercomputer
0b44bf6 Huge Update of LibFrag and addition of a bunch of other cool features like a parallel timer, progress bars, and a sexy molecule manipulation suite
1c92bf1 Missed files
b23fe45 Huge rewrite of LibFrag
dd5b269 pep8 write_csx in driver.py
774ae31 Minor OutFile tweak before merging.
cab1c5a CASSCF now only stores twoel once, refactoring, and cleaned up the headers/includes
3bcb16f CASSCF now uses libdiis
36e44c9 Migrating CASSCF to be more OO-like
cb840f0 Wrapped all MCSCF functions into the MCSCF class
7e84a2e Added LaplaceDenominator and DFTensor the python/numpy interface
d2f8754 breaks up df_ccsd.cc into several smaller files
c5577dd Merge branch 'bwang2453-master'
eb49fc0 close brackets
32e9483 Merge branch 'master' of https://github.com/bwang2453/psi4 into bwang2453-master
58836b4 Merge branch 'master' of https://github.com/psi4/psi4
cc581fd add efp to capabilities table. extend periodic table to 118
7269f60 Use delete[] for arrays not delete
4263956 Adds level shift for DCFT
c8280bd Merge branch 'master' of https://github.com/psi4/psi4
d3e209f adjust EFP/SCF output printing, return test case to cd from df, update efp output.ref-s
fe9ec53 Update MinimalInterface.cpp
2257212 Update CifiedFxns.h
762a3cc Update CifiedFxns.cc
6f98dce Merge branch 'master' of https://github.com/psi4/psi4
3c8148d Fix libefp for release optimization and intel processors. libefp breaks between -O1 and -O2. all four efp test cases pass
be348af Matrix and Vector objects are now mutable by numpy in specific circumstances. See the added docs in bin/psi4/export_mints.cc.
120c438 Uploading missing input files due to .gitignore
3fe14b1 efp healed (at least with gnu compilers) after fragment reading broken. update keywords on sapt test case.
b7adc3e officially add all changes for CSX version 1
7a23393 add CSX version 1
04570d2 Merge branch 'master' of https://github.com/psi4/psi4
9c3023f Multiple irrep matrices and vectors can now be passed to numpy e.g: energy('RHF'); mat = wavefunction().Fa(); numpy_arrays = [np.array(x) for x in mat.array_interfaces()]
4e2093f Psi compiles without PCM on master
bf7aa80 Again able to compile. The OptErd (empty) directory had to be removed.
da4128b Having problems with .gitmodules, this DOES NOT COMPILE
b30a852 Merge branch 'master' into pcm_scf
11153f9 Shifted name from libpsiutil to libpsi4util to avoid case-sensitivity conflicts on Mac systems with libPsiUtil.
2db58d4 Shifting libutil to libpsiutil.
90e36b6 Tests for DF-CCD and DF-CCSD
c1af0ee Minor changes in DF-CCSD Lambda
cddb359 DF-CCD Lambda amplitude equations are implemented
c7bad3b Fixed the bug that I got with intel compiler arising from libmints basisset.cc
614114e Lambda amplitute equations are implemented for DF-CCSD.
a8cd192 Merge branch 'master' of https://github.com/psi4/psi4
c79583d Added function to decontract a BasisSet object
fe78492 Merge branch 'master' of https://github.com/psi4/psi4
bd6dd2a A couple fixes that bring the tests/cfour pass rate to 70%
db5cfd9 pcmsolver.py is copied to lib/python right after PCMSolver is configured.
f0234c1 Update reference to PCMSolver module. Psi is now synced to v1.0.1
68117cf GTFock works with RHF, UHF, and ROHF
5c676b6 Small fixes to GTFock compiling
525af1a Fixed conflicts with trunk
4cb5b92 GTFock works
237a7df Update reference to PCMSolver module
310b8ff Merge branch 'master' into pcm_scf
99c3f55 Preparing for PCM input parsing done by Psi4.
166c528 Remove C++11 options in custom Boost build configuration.
953a38f PCM complies with new Fortran policy
3071eed Merge branch 'master' into pcm_scf
a93d227 Fortran support modifications following Jet's remark (see issue #89 discussion)
f54e40e Add -DHAVE_DKH preprocessor definition to avoid linker errors to DKH subroutines.
0ae6a33 Solves linking stage problems for math subroutines
0d0dce0 Fixes compilation of LibERD as standalone library (i.e. make erd works)
b97a66c Added a fresh version of GTFock
50cd3c2 In case UHF ref, DF-MP2 analytic gradients will be used now.
31625c8 Merge branch 'master' of github.com:psi4/psi4
0746dcc fix return empty for missing atomic charge vectors
8c64f1a Merge branch 'master' of github.com:psi4/psi4
62a9f26 fixed my bug in export_mints which should be pointing to Vector of charges
899c141 GTFock works for H2/sto-3g...only
59c8147 Merge branch 'master' of github.com:psi4/psi4 into GTFock2
47c9fb9 Fixed a few warnings for GNU compilers, and slightly closer to getting GTFock to work
64c1c4e Merge branch 'master' into segregate_fortran
727355a Fixed conflict
cbebcb8 Fixed a bug with cart v. pure
b375674 Fortran is needed only for ERD and DKH.
eb2dccb Start work on segregating Fortran
e26e86f LIBINT_OPT_AM is set to default in CMakeLists.txt, if not set from user or from setup script.
b1f71a0 Update ConfigSafeGuards.cmake
ddd79ec Merge branch 'master' into segregate_fortran
5ff73f1 Bring back FC_SYMBOL for math subroutines name mangling convention detection. NOT TESTED
0a33208 Merge branch 'master' of github.com:psi4/psi4 into GTFock2
3a4c8b4 Update ConfigSafeGuards.cmake
1e0d6dd Merge branch 'GTFock2' of github.com:psi4/psi4 into GTFock2
acdc1da Fixes detection of explicit BLAS/LAPACk
f1ef64e Merge branch 'master' of github.com:psi4/psi4 into GTFock2
c74528f Updates libbabel/CMakeLists.txt
517708d Adds custom_boost target to PsiUtil
0672a29 Merge branch 'master' of github.com:psi4/psi4 into HEAD
3747c14 Code compiles
d105fd1 Modifies ConfigBoost to respect BUILD_CUSTOM_BOOST
77c9cf3 Python3 fixes
5574225 Try two of GTFock integration
6b5a4f8 Merge branch 'master' of github.com:psi4/psi4
6a2540f added Vector python output for atomic charges
ff9cc45 Fixed typo in MintsHelper: ao_potential(bs1,bs2,bs3,bs4).
5bb38c2 Merge branch 'master' of github.com:psi4/psi4
cfaf921 minor optking tweaks for (incomplete) natural coordinates
d352145 Updates MintsHelper to be generic
4df54e7 Merge branch 'master' of https://github.com/psi4/psi4
a4fdfc5 Adds helper functions to MintsHelper
af305c1 Merge branch 'master' of https://github.com/psi4/psi4
5ee3ddd Added a mo_transform to MINTS, transposes ERI to compute smallest indicies first. Very useful for SAPT transformations.
c0464f3 Added MO spin ERI's to mintshelper
c31ac52 Resolved conflict
12cd76f Fixed boost/MPI compatibility issue
9031b76 Boost now compiles with clang again, extra flags are apparently not needed.
2ac65d0 Add dependency on custom_boost for libpsio
78f6002 Merge branch 'master' into pcm_scf
e4cb3c4 Compilation of Boost.MPI tested on stallo
015a588 Pass C++11 option to Boost in a different way.
9f7c10b This fixes custom Boost build-up problems pointed out by Ryan
710d303 Merge branch 'master' of github.com:psi4/psi4
b687a0e Getting Boost.MPI to compile accepting custom C++ and link flags. Still not working
0bc1191 Mintshelper now exports numpy shape for all 4-index tensors.
d081161 Added numpy shape to libmints vector and matrix classes
d507cd7 Still trying to understand why Psi segfaults with PCM. Seems to be some issue with Python interpreter embedding
f525978 Now compiles with gcc
5a88c33 Compiles with clang and no MPI
ce98e8e Pushes correct version of CommGuts.h
5bce33c Adding missed openbabel
b252aaf Added new libparallel
f822122 Merge branch 'master' of github.com:psi4/psi4
58a6fe3 Merged new parallel managorked on getting boost MPI working
010c992 Cast size of matrix to be type size_t
36b5447 Merge branch 'master' of github.com:psi4/psi4
b1ccd7d Merge branch 'master' of github.com:psi4/psi4
b1eb96e Merge branch 'bwang2453-master'
c96c970 Resolves merge conflict
7a9d2fc Merge branch 'master' of github.com:psi4/psi4
7fd4283 Cleans up some spacing
27e26e2 Hopefully the last of the parallel changes
dd8f9dd More parallel stuff
d706d96 Parallel stuff
0acc455 More parallel manager stuff
e30bc3a More changes
4d36a0d Added the S66x8 database
d0b0740 New parallel manager is operating
fb74970 tighten geometry convergence and loosen test for fnocc2
8bb3818 tighten geometry convergence and loosen test for fnocc2
01d5f10 Delete mbe_impl.py~
1c5f277 Fixes some typos.
0d7172f Adds Fortran condition compile for DKH
0ebf1f4 Fixes the large testresults.log file.
a69c5c8 Resolves merge conflicts
9e85a84 Adds sphinx documentation for DKH
080f887 Initial version of DKH interface needs testing
00cb834 Resolves some compiler warnings.
a36d102 Code cleanup in libmints.
f1012a6 Resolves vectorization flags issue.
e6dbd1f Resolves issue with CD methods failing.
ad261f6 Fixes OrbitalSpace::build_cabs_space.
f07fe80 Adds a nice Mathematica printer to Matrix.
ed4fa33 Moved the deprecated detcas code back into attic
e9407ae Rebased CASSCF branch and merged new cmake changes
b33f72d Renumber vector names in TOC entries for DETCAS MCSCF.  Fixes DIIS code.
584b7b1 Make file14.dat output, make test case use same parameters as Psi3 (still fails so far)
f6ef8d5 Updated RASSCF testcase
0ab28b0 RASSCF testcase passes if MCSCF_DIIS_MAX_VECS>=12
ddb5196 Removed CASSCF file14 dependence.
385e58b Now only do get_mo_info and mcscf_get_mo_info once
0025b8c Finished removing MCSCF_CalcInfo duplicates and identical values
e157e72 Fix MCSCF nso issue
e4eb70a More CalcInfo changes
866b375 mcscf_calcinfo changes- added changed files
84466ae Removed read_lag and moved cleanup to mcscf_cleanup
e18c09f Try to avoid resetting parameter we need to stay the same in mcscf iters
9ba0fa6 Making progress on RASSCF test case.
9ede170 Fixed error after removing check function
6b618a6 Removed setup io
ddd59d9 CASSCF now works! All current test cases pass. Added calls to get_mo_info, tf_onel_ints, and form_gmat inside casscf loop.
a83c3e6 Re-read integrals every iteration
6976d1b Make DETCI able to call TRANSQT2
aa6341f Updated casscf-sp input script to run under current conditions
343ae74 Made a temporary CASSCF iterator
ae10878 CASSCF Lagrangian is now formed correctly
a1cd559 CASSCF now compiles and links.
886cd5f DETCAS compiles inside DETCI, of course nothing actually works yet
3352925 Deprecated MCSC_globals.h
d1ba6b6 Large update to calcinfo and added mcscf_params
b467a80 Renamed CAS to MCSCF
1fcf811 Added state averaged casscf and fixed dipmom issue
fb1326c Change name of detci S_SQUARED option to CALC_S_SQUARED
f4bbbbf Merge branch 'master' of gh:psi4/psi4
080d103 Switching to the OnDisk algorithm of libdiis.
256e8a9 misc. uncomment efp grad, fix efp python spacing
4643eb8 efp fix-up: printing reform, build fixes, workaround until scf_type cd healed
45531de Merge branch 'master' of https://github.com/psi4/psi4
8516689 set up libefp to build and link in through cmake
3512c4f Move libefp from main psi4 dir into interfaces
8a0ef0c Rename externals dir to interfaces, now for internally- and externally-stored projects that hook into psi4
9bf88cf efp fix-up: integrate testing, docs, samples. clear out old efp tests
f83509b Generate a CSX file for a Psi4 calculation
31ea905 rename efp fragment library lib/fraglib --> lib/efpfrag
f52581b Minor changes in DFOCC.
e8d526d Removes extraneous printing
098fef6 efp fix-up: two working test cases, with qchem buttressing
7a1d90a efp fix-up: docs
df931c7 cmake changes for ancient Mac, spacing reform
edcd5cc efp fix-up: efp/efp and efp/scf working, cleaned up code
57f3609 efp fix-up: make --> cmake on efp code internal to psi4
859465b efp into Process::environment and out of libparallel
c916535 efp fix-up: options, export, driver, infrastructure cleanup
d4a436f pep8 cleanup, placate a compiler warning
a04b61b Restore master optking after efp2+master merge
3e33840 Changed OrbitalSpace::orthonalize()
7dffbbd Updating docs.
6464dec Adding DF-CCD to DFOCC and improving DF-CCSD.
032569f Small patch to fix psi4/psi4#72
2a18adc Resolves psi4/psi4#81
334bae8 Code cleanup in part of libmints.
f9287b3 Fixes dft2 to work.
e8e6810 Found typo in DFT gradient code.
61bfdc1 Code cleanup
1c4e1d8 Code cleanup.
8312ab6 Code cleanup.
56fd7ab Paths sphinx in two ways.
85c06e2 ctest now honors CMAKE_EXECUTABLE_SUFFIX
6d86bf2 Moves CABS basis set loading to build_ri_space
5c2e351 Code cleanup
6584b18 Silences -Xlinker warning on Mac with clang.
d78e44e Removes old build directory that was checked in.
414235c Removes {start,end}-group linker flags for Darwin
6a8563d Modify inputparser.py (to read the PCM input) add input.dat in pcm1 test
e35e0a9 Almost linking PCM
44d7c43 Add PCM-SCF test (pcm1)
819cd0b Modify read_options.cc, hf.h and hf.cc with PCM additions
541001c Update reference to PCMSolver module
bf1dca6 Re-add PCMSolver, now in the right path
95821a8 Remove submodule PCMSolver, which was added with the wrong path
385cbeb Add PCMSolver as an external submodule. Just get the infrastructure from the pcm branch
c34ffb5 Correct double -O3 argument to CMAKE_Fortran_FLAGS_RELEASE for Intel compilers
bf7ce9b Add -no-prec-div flag to CMAKE_CXX_FLAGS_RELEASE for Intel
afc94f7 Correct double -O3 -DNDEBUG in Intel CXX compiler flags
c95c9ae Remove debug prints in add_regression_test macro
f411126 Merge branch 'efp2' Much work by Andy, Eugene, Ilya, Rollin, and Lori
04ca9de Merge branch 'master' of https://github.com/psi4/psi4
0872662 Misc.
82b0d83 OS checks to select libraries needed for linking.
8f7d9c0 Fixed Python problems on stallo
0781c3a New Find*.cmake modules added for detection of libdl, libm, librt and libutil. Refactor (again) Python detection.
e9355b9 Fixing libutil issue.
ddf5d3e Fixed LIBUTIL issue.
fa278d5 Reverted the EFP function back to Ilya's version to avoid duplicated symbols; a clean build seems to have fixed the original problem.
185cd03 Updated libefp.
2e14dc4 Updated dimensions in density contribution.
2db6e80 Split EFP moment contribution into permanent and induced components, for efficiency.
cc82ff4 Added EFP fragment files for QChem and updated psi4 input to use bohr.
07290a2 Removed some EFP debug printing.
fe1fc8e Forgot to commit these typo fixes before.  Oops.
0be2ad3 Merge branch 'master' of https://github.com/psi4/psi4
0d8bb80 Fix ext-exe-dep test names. Tidy spacing in testing macro
7e11549 Updates OrbitalSpace.
2609fcf Resolves some compiler warnings in libutil
8eae7ab Resolves some compiler warnings in libpsio
035cafb Resolves some compiler warnings in libparallel
995edee Resolves some compiler warnings in libel
2393269 Resolves some compiler warnings in libdiis
df1b7ed Resolves some compiler warnings in libciomr
3567a44 Resolves compiler warnings in libmints
896c1f0 Resolves many compiler warnings in libciomr
7c97baf Adds search for libm on Unix
d71c479 Adds -Wno-unknown-pragmas to clang debug.
37df3e0 Adjust sanitizer flags for GCC. GCC only currently supports ASan, TSan and UBSan
1a414b1 Merge branch 'master' of github.com:psi4/psi4
4512d96 Search for valgrind executable
5fd58a5 Add GCC 4.9.1 sanitizer recipes + force use of Python 2.7.3 on stallo
dec6e0a Correct failing add_executable commands + add -Xlinker -export-dynamic flag to C++ flags.
dfe4282 Minor fixes to LIBUTIL search.
43ef2bd Forgot to add the FindDL module to the repo
9200e79 Iteration n.4 on Daniel's linking problems. Get libutil, libm and libdl in a more CMake-like manner
1de6631 Iteration n.3 on Daniel's linking problems.
4e2310c Merge branch 'master' of github.com:psi4/psi4
ef7c4ae Removes check for clapack.h
cbde2c5 Fix (not too cleanly) name mangling on old Macs
8414354 Merge branch 'master' of https://github.com/psi4/psi4
d84f252 fix convcrit test case. other pyconstruct_aux calls should probably get the same treatment.
77cb160 Merge branch 'master' of github.com:psi4/psi4
94fffee Fixes for Daniel's Python problem and David's MKL detection problem
7a8c86c Removes printing I added to setup
dcfdcbe setup was removing the build directory when an error occurred and I was still in it.
50d9665 Adds headers to libmints add_library command
8ca9e7f Merging. Merge branch 'master' of github.com:psi4/psi4
0f7f8db Removing onepdm dump from cc54.
ed34ec4 Merge branch 'master' of github.com:psi4/psi4
b236792 Allows user to run setup in another directory.
66b51fe Modifies the ConfigBoost.cmake.
daaa8c0 Merge branch 'master' of github.com:psi4/psi4
0a37fcc Possible fix for Daniel's troubles compiling on VT cluster
8541c7f T1 diagnostic for DF-CCSD.
ad2a36d Merge branch 'master' of https://github.com/psi4/psi4
29ecdf2 Start new basisset docs
afc9962 get dict of psiVariables, start of psiArrays
1aef760 Point CTest scripts to the upstream Psi4 repository instead of my fork
bda84b7 Merge pull request #83 from robertodr/master
0b5b389 Merge remote-tracking branch 'upstream/master'
4dfe96673 Make sure that also extra flags and custom flags are set for plugins.
9344915 DF-CCSD of DFOCC module can be run via df-ccsd2 and dfccsd2 commands.
017af32 Fixing CCSD DIIS.
b7a5f2b Remove OpenMP flag if Clang is used. Clang does not support OpenMP by default
732f3a5 Make sure that plugins get also debug and release flags when appropriate
1accab0 Implementing DIIS for DF-CCSD.
320d08e Merge remote-tracking branch 'upstream/master'
73dccf1 add_subdirectory(plugins) only if plugins are enabled
cb2e605 Merge pull request #2 from rbast/master
a9f22fb update math detection from DIRAC, fixes mkl/clang combination
59ad928 Updating DFOCC.
2197da5 Correct CMakeLists.txt for custom Boost build
9d3f371 Improving Wmbej term for DF-CCSD.
cf2571e Improving Wijam term for DF-CCSD.
b44f795 Merge remote-tracking branch 'upstream/master'
3f1cd73 Merge branch 'master' of github.com:psi4/psi4
e0680d1 Code cleanup in libmints.
c66dfa3 Resolves compiler warnings in libutil
9eebe8c Resolves compiler warnings in libscf_solver
7d984f9 Revoles compiler warnings in liboptions
05b4fe6 Resolves compiler warnings in libdpd
874b9e0 Resolves compiler warnings in lib3index
a204926 Resolves compiler warnings in libmints
8459550 Merge branch 'master' of https://github.com/psi4/psi4
d7f25a6 QR codes, ab initio --> open-source logo changes
592025b It is now possible to append a suffix to the generated executable --suffix=whatever or -DEXECUTABLE_SUFFIX=whatever
31ba4ec Makes Matrix::~Matrix virtual
803cf89 Removes unused variables in potentialint.h
b843691 Factors part of MintsHelper.
4d3a2bc Merge branch 'master' of github.com:robertodr/psi4
587d111 Delete a backup file
485db74 Change build name for Valgrind build
3ca664d Updated CTest scripts for dynamic analysis
031510b CDashAdan.cmake script is now working
51758ff Revert "Write file with explicit CMake command to build directory (to be used in CTest scripts)"
7ce9bd0 Write file with explicit CMake command to build directory (to be used in CTest scripts)
d201412 Merge branch 'master' of github.com:psi4/psi4
727b30d Adds meaningful message inplace of 'comparison failure'
e538a2d Removes extraneous printing from tests/mints9
ed68c53 Debugging weekly dynamic analysis builds
1735603 Updates boost to 1.57
e5adb2d Re-adds ability to add basis sets together.
3733ef0 Use own Python detection, based on FindPythonInterp.cmake and FindPythonLibs.cmake.
91ab934 Merge remote-tracking branch 'upstream/master'
d33229f Some minor changes.
80ee686 Very efficient evaluation of Wabef term for DF-CCSD.
c452c4e Improved debugging test case.
f6b11d8 more OrderedDict reconciliation
a0ea1ff Merge branch 'master' of https://github.com/psi4/psi4
e8af56f Redistributed imports OrderedDict fix
d169acb Resolves OrderedDict issues.
e6874d3 setup script translates compiler options in an OS-independent way
27289c7 Merge branch 'master' of github.com:psi4/psi4
8687430 Improving Wabef term.
97a5b38 Exclude one file from compilation of libmints (gridprop.cc)
8acc252 Merge remote-tracking branch 'upstream/master'
0d6c046 Valgrind and sanitizers in place. Have to test on stallo
e4fe261 Silence warnings from libint and libderiv
5b481d1 Revert to explicit lists of sources.
7cba52d More memory related changes for OMP2.
567a74d Printing memory requirements.
86d899f Efficient evaluation of O^2V^4 term.
eeb24d2 Merge branch 'master' of github.com:psi4/psi4
b0fd451 Avoid segfault when test case compare_values fails
7a7c506 fix printf to wrapper in plugins. still possible libfrag problem
81c2e83 Merge branch 'master' of https://github.com/psi4/psi4
2ec6ca6 Workaround for OrderedDict in qcdb
10c14f9 Update samples
88b34e1 More efficient evaluation of DF-CCSD O^2V^4 term via symmetric and antisymmetric decompositions.
9146632 Merge branch 'master' of github.com:psi4/psi4
0c72852 dynamic levels updates new printing of target step size
c12966b squash more corresponding_fit boilerplate
92bf94e Merge branch 'master' of https://github.com/psi4/psi4
7404f2f Nov 2014 snapshot of qcdb
0279143 Merge branch 'master' of https://github.com/psi4/psi4
aff94a5 Added relativistic potential integrals required by X2C (pVp).  At this time the derivatives of these integrals are not implemented.
c2278b4 Merge branch 'master' of https://github.com/psi4/psi4
b3f1e39 fix pywrap-basis test case
76c6dbe Newtest case for basis sets
2060abe An initial DF-CCSD code has been added to the DFOCC module.
bf52b2d Last of the BasisSet::construct conversions
20633e8 Convert another BasisSet construction
89ccc23 Fix up fn that got duplicated in rebase
199306e Fix up basis {} block syntax in tests
5420224 Tentatively remove puream mangling from scf_helper
d6a41c1 Handle puream properly between basis, programmer, and user specs
e077ec0 Start BasisSet handling docs
9164f78 remove >100 lines of boilerplate from driver on default fitting basis sets
c817edd basis set summonses c-side converted to py-side machinery
2a2d391 New member datum in CoordEntry that stores hash of one-atom basis set. Used for symmetry determination. basissets_ member datum possibly discardable.
0d6984c Clean up rotational constant printing
0fe0ccd Separate pyconstruct into two versions for orbital and auxiliary to accommodate puream default argument. Change returned object from python from list to dict.
b5f2b66 Fix up SAPT to use new basis reading scheme. tu5, sapt1, sapt3, sapt5 test cases pass.
af53e6e Main work of outsourcing basis parsing to python. Changed many atom.symbol() to atom.label(). BasisSet.pyconstruct fn to wrap embedded python and reconstruct as libmints.Basisset object. Reworked parsing of elaborate basis specifications in inputparser.
de81aed Start to change over the construction of basis sets c-side. This suffices for Wavefunction class and df-scf and df-mp2 single points.
9cca162 Undo application of basis set labels to Molecule at set-option-time.
d26ed53 Teach basisset parser about gbs entries labeled by new atom label designations (e.g., Al99, H_special). Drop C N O 0 atom array capability.
8f9c198 Revoke user access to set_basis_by_number and readjust it for internal use with non-dummy, 0-indexed numbering.
bebaa88 Cosmetic clean-up of inputparser with bit of standardization.
804e28a Expand definition of atom labels in input. e.g. 'C', 'al', 'p88', 'p_pass' 'h_as_as' not 'Ofail', 'h99_text'
7315b68 Add docstrings for symmetry classes in export_mints
ac7d66f Whoops, bad header in hf.cc
a781175 More updates of the manual
071348e Updates the manual section for property() function
d80bfd0 A few docs updates
a1ba015 Moving CubicScalarGrid and related to a new library
4888abe Add -l for PSIDATADIR and -s for PSI_SCRATCH; comment out unfinished grid code of Rob
9589d62 Work on grid properties
5489888 Removed atoms that require ECPs in def2 basis sets, leaving atoms up to and including Krypton
5800c9b Modify TestingMacros.cmake so that the Perl script can be invoked for the CC tests
7101fd8 Added auxiliary basis sets for atoms up to Radon
e5e5855 Added available auxiliary basis sets for atoms up to Radon
f2538e2 Added auxiliary basis sets for atoms up to Radon
5338682 Added auxiliary basis sets for atoms up to Radon
7b8c31b Remove configure.cmake.bak Update CTestConfig.cmake
bc8b726 Added elements up to Radon in auxiliary basis sets
9de5e0f Added elements up to Radon in auxiliary basis sets
0a035ac All atoms possible are covered by the STO-3G, 3-21G, and Def2 basis sets.
a30cf64 Working on CDash
31b348f Update samples.
ebd8e30 Revoking E_CONV was clearly a bad move. Finish it off. Also, fix slight bug.
aa5c62e temp fix
96fba97 Extend PSIPATH user-spec basis path reform so that it works with in-input basis spec. Remove user_basis_files from inputparser, python.cc, and psi4-dec.h
c5ee28f Fix up spin energy to spin correlation energy
32778be Import reform in driver. Change to database.
99c546d More zmat and genbas options in interface_cfour. Newer infile writing tools in procutil. Switch inverse boolean options in Cfour to strings.
ca0aed0 trivial
439bf5c Notes on preferred cc modules from JFS
719c6e9 Initial checkin of vpt2 pure grad with p4 or c4 gradients
1e7b3e7 Make tests more presentable, update samples.
386814c Add catch for multiple CFOUR blocks, add accessibility of Cfour files from input file, clean up printing, convert options dict away from defaultdict.
34978a3 Add CTestConfig.cmake pointing to Stockholm server dashboard
d912ba1 Controversial move to revoke has_changed status for the complex e/d_convergence defaults set in the driver. This enables cfour to not pick up these settings as if they were set by user and thus eligible to be translated.
ea3d834 Several new test cases, including ones copied from psi4 proper. Update all output.ref.
911a136 Check in GENBAS, few docs edits, clean up section header.
f643c8a Turn on sample-making for tests/cfour subdir.
695d591 Prep cfour test cases by adding auto-doc comments and #TEST markers
13c9b85 Reconfigure tests, samples, and docs so that test cases for an interfaced executable are placed in a subdirectory. Example here made for dftd3. Hides SUMMARY file. Also removes latex and separate programmers' manuals. Move appendices to mid manual.
6fa6478 Get Cfour psi variables autodoc-ing. Do some documentation of interface.
83f8b24 Add alternative autodoc of the psi4 Boost module that is linkable. Move up appendices to separate user and prog manuals.
54fe028 Tidy up cfour options for documentation formatting. Allow commented out options in read_options. Bare start to cfour docs page.
f7ae87f Update opt tests. Now only zmat w/dummies and odd geometries that have multiple inertial frames don't work for optimization.
5cbd9f8 Significantly rework the call and process cfour sequence. Add cleaning of variables between calls and cleaning of opt in db so can call a fixed number of gradient steps on a database.
eb766c9 Add grad tests, all tests work, some mol worse than before.
fb15835 Reorganize qcdb
2c050b3 Make all cfour test cases work again
7ad9c90 Fix wrapper cbs() for cfour methods by allowing c4 and p4 methods that return the same info to be mixed in compound methods. General clean-up of cbs() by allowing a scf_wfn choice and making the default wfn_deltaN_lesser to be the wfn_delta(N-1). pep8-ify wrappers.py
8c8761b psi4 basis option triggers genbas write and cfour_basis and cfour_spherical options set
c4f7e76 Libmints prints the basis set in cfour format
5b13300 optimizations in cfour handled better, more test cases, still orientation issue i suspect
cdf6556 cfour + optking optimizations working (for c1 only, i expect)
4c7f4c1 Checkpoint- add start of energy('c4-*') commands and harvesting of gradients from Cfour.
4a0121c Update cfour tests- add second stage of translating zmat to psi4. Fill out all rhf/uhf/rohf single-points.
2edd12f Clean-up
a26cceb Various expansions of cfour test suite. OS/SS variables not using corelation in their names for now. added singles variable in one place to occ/manager but this should be standardized further. redirected mp3 rohf to detci.
12940c3 enable collection of c4 output to p4 outfile unbuffered simultaneous with collection in a variable for analysis. add test cases.
70421aa psi4 can sandwich cfour. at present extent, all cfour commands coming through the cfour_literal option.
bc3152f Silents a number of compiler warnings.
1c11674 Fixed spacing in libmints/basisset.*
078cfb1 Moved BasisSet singleton initialization check.
6896c6f Adds --new-plugin-makefile command line argument.
5dada61 Insert setup option to use the Accelerate Framework.
79fe214 Reorganize Python and Boost detection
b2b02f2 Merge branch 'master' of github.com:robertodr/psi4
63e82e9 Remove Jonas' FindPython.cmake module
897987a Merge branch 'master' of github.com:robertodr/psi4
cbe5053 Moving to CMake => 3.0
8a1660a removed print statement
f1f44e6 Merge branch 'master' of github.com:psi4/psi4
13b9f85 changes to irc code to allow steps through 180 degrees
6db81d3 Numpy can now access Vector objects
02d5121 Remove obsolescent C compiler flag.
5e41b8a Check on CMake version was done wrongly
dc45a93 Possible fix for Daniel's Python problems
6180d65 Remove unused CMake modules
c801937 Use CMake-generated mangling macros for interface to Fortran routines
86a1209 Remove spurious labels from omp gradient tests.
51384ec One test had the wrond length label
be6453a Solve problems with tests + plugins are enabled by default.
7d5cb03 Link against external/explicitly specified libs
5d42de1 Add vectorization flags to CMAKE_Fortran_FLAGS and correct ConfigInfo
4cda22b Remove use of undefined CMake macro/function.
76a5f5d No need to test for empty labels. Tests MUST carry labels!
a664db4 Fix testing command in add_regression_test; exclude cc5 and extend timeout
2dab6dd Use PATH instead of DIRECTORY in get_filename_component for backwards compatibility
b696200 New regression testing framework seems to work ;)
30bcfc2 Save work on refactoring CMake infrastructure for tests
fb6a487 Move addition of regression tests to leaf directories
27b6d46 Work on regression tests configuration
761e42f Use cloc perl script to count lines of code.
0cd8592 Remove the backup leaf CMakeLists.txt generator
e960a19 Use globbing strategy in CMake to create leaf CMakeLists.txt Also in src/bin directory.
1948a64 Remove the backup leaf CMakeLists.txt generator
7e665e1 Use globbing strategy in CMake to create leaf CMakeLists.txt
c85b366 Updating DFOCC.
7c53958 Minor work on compiler flags settings. It is now possible to disable C++11 support altogether.
954a55b Replacing dfocc with the previous one since outfile->Printf is not defined in public repo yet.
cb43eb0 Small fix to the X2C interface.
a1547ab Clean up in the DFOCC.
823252f Clean up in the DFOCC.
3e2a28a Fixed restrict issue with psiconfig.h (was left undefined)
361985f Merge branch 'master' of github.com:robertodr/psi4
b3a8202 More CMake modules added.
c80fb39 Merge branch 'master' of github.com:robertodr/psi4
219e436 Add librt explicitly to avoid linker errors
e466fdd Merge branch 'master' of github.com:robertodr/psi4
fac3428 Troubles with dl. Can't find some symbols.
2e44fce Merge pull request #1 from rbast/master
57688a0 fix detection of Atlas LAPACK (clapack.h)
bca9329 Almost compiling.
223f4f6 Merge branch 'master' of github.com:robertodr/psi4
ac6d359 Trying to compile. Fails at linking stage.
9e2c413 Updating roa branch for new parallel printer.
a1dcf18 Merging master into roa
60e384e Merge branch 'master' of github.com:psi4/psi4
4105bc7 added out-of-plane coordinates (still need derivative B atrix) half-added natural internals
6ce815e Set a cmake_policy
d20ce1a Some more work.
4ec9158 Add custom_boost as dependency whenever needed.
61dd35e Change custom Boost build step
e2991eb Work on topmost CMakeLists.txt
baa4569 Remove Fortran flags bak file
ad8e315 Modify Fortran flags
3c5b0b9 Change CFlags.cmake
c1139ae Modify CXXFlags.cmake
caf6141 setup runs but doesn't configure anything
2b5d1d1 Merge branch 'master' of github.com:psi4/psi4
f0964e3 dynamic optimization levels working (but not running by default) throws now trigger redefinition of internal coordinates.
bd2574e Start working on Python frontend to CMake.
7915855 Further refactoring in compiler detection and compiler flags settings.
f3141e9 Refactor C++11 features detection
50b69a2 Removing test case cc5.
f8b48a5 Added OpenBabel functionality
4567216 Apple with Intel compilers have a specific spec with boost
751e869 Write DETCAS orbitals to Wavefunction.  Remove once DETCAS will be converted to a Wavefunction object.
4074668 Fixed DETCAS bug that occurs when one irrep has zero basis functions.
e03ed3d PsiException::what() was returning a local variable which causes undefined behavior (or garbage being printed on an exception); give more lengthy explaination of PSIO error 5 (unable to open file)
9e96f86 Silences a few compiler warnings in libmints
55ce5fd Merge branch 'master' of github.com:psi4/psi4
cb80c6c Removes a 'using namespace' line that was causing problems with older Ubuntu
afadc15 Root following after identifying first RFO root to follow. Greatly improves cartesian convergence.
afedc30 Merge branch 'master' of https://github.com/psi4/psi4 into casscf
5f5803f Cleaned up files and moved all DETCAS storage into the PSIF_DETCAS file
59a63bb added print_opt_params keyword renamed rfo_normalization_min keyword fixed INTERFRAG_MODE options
b83d563 Re-enabled dipmom keyword for oeprop
f980bdc Updated DETCAS to use psio
e1abc12 replaced abort() with a throw() when symmetry is broken modified Lindh guess added keywords for optimization testing changed Hessian update to look back for better references.
7cfabd0 Merge branch 'master' of github.com:psi4/psi4
d8c341f fixed Lindh Hessian guess seg fault with new coordinates made H_guess_every default with Lindh guess specified.
63dd26f Warns the used that the X2C Hamiltonian is being used.
fe47760 Added option to run relativistic computations via an external plugin.
71c0681 Enabled LEVEL_SHIFT in MCSCF.
064c0fd Updated psifiles
41a2f5a Merge branch 'master' of github.com:psi4/psi4
e90501a add number of steps to printout
0200d6d Merge small changes with master. Merge branch 'master' of https://github.com/psi4/psi4
0ef675b Changed order of boost header files to get around compiler issues.
47549c3 Better fix of printing problem
6eeaf75 Merge branch 'master' of github.com:psi4/psi4
c8f1738 Fixed Database printing
2e4eee0 Updated detcas() return value from current energy to Success or EndLoop flag
04caa50 Added CASSCF fzp and sp test to quicktests
2e28dc0 Merge branch 'master' of github.com:psi4/psi4
17a7cfe optking modified to support linear combination of simple internals. delocalized internals working now.
72d7f62 Updating CAS so it return a complete flag rather than an energy
146b8aa Fix Lagrangian calc.  Seems to work now
2bdd57c Updated detcas to print opdm and tpdm traces
8949346 Removed a few tests that are no longer relevant.
b52c49e Added back p4const files.
8754b81 Forced casscf_sp to add to tests
c682525 This is how I think frzcpi/frzvpi should work.  Need to test CC codes
49d4320 Merge branch 'casscf' of github.com:psi4/psi4 into casscf
2cad6e6 Trying to debug frzcpi arrays
72f29ff Merge branch 'casscf' of https://github.com/psi4/psi4 into casscf
b91cc56 Error: DETCI changes the wavefunction frzcpi attribute.
7ffb6dd Resolve CMakeLists.txt conflict
2dd857a Add forgotten CMakeLists.txt
8bda8ee Missed two files to upload
da51095 CASSCF Compiles! Looks like DETCI CHKPT file causes TRANSQT2 to die.
c1811e8 Update tpdm indices in lagcalc
4c16ab5 CASSCF now compiles! oeprop is comments out in detci at the moment
dc9e1dc Merge branch 'casscf' of https://github.com/psi4/psi4 into casscf Added lagrangian reader
dd8dc4c Add lagrangian code
5728878 First DETCAS compile
4326245 Updated printf to outfile->Printf
c01b3fc Merge branch 'casscf' of https://github.com/psi4/psi4 into casscf
c062c9e Worked on CASSCF-
27deaa1 Finish first pass at options
2717e3e Updated option parameters
6062a83 Params.oei_erase is now a boolean
08bc4a1 options processing
1cfa09f Updated parameter types c -> c++
807a555 Merge branch 'casscf' of github.com:psi4/psi4 into casscf
cb89829 converting params to options object
3786dd0 Updated params file to use std::string
648003a Initial import of Psi3 Detcas module files
5e878bb First CASSCF push
7e332a8 First CASSCF commit
6264c5e Add license to plugin templates so not everyone has to repeat Eugene's due diligence
dc51320 Merge branch 'master' of https://github.com/psi4/psi4
444c215 More options for the python 2.6 among us
efa7050 Merge branch 'master' of github.com:psi4/psi4
fb3d11e fixed printing  in merge of CC changes
94f424a completed printing changes.  merged CC changes properly this time.
2760531 Merge branch 'master' of github.com:psi4/psi4
cf1d415 Merge branch 'master' of github.com:psi4/psi4
6e6ce29 Fixed memory overflows in DIIS ccenergy code. Modified triples code to reduce threads as necessary for (T).
b61eb49 Merge branch 'master' of github.com:psi4/psi4
f71ce3e Modified printing to accommodate centralization of printing in psi,
98cfb76 build psi4.so importable python module again. so much easier with cmake. mac only for the moment.
78e30ac Fixes fortran name mangling detection on old and new Macs simultaneously.
4c7309e Fixes mysterious physconst and psifiles deletions.
8d39b9c Fix auto-detection of fortran mangling on my Mac. Will investigate tomorrow if this breaks others'.
c98feca Testing for python-config. This check has been added and removed before, so speak up if there's a reason not to do it.
4742ecf Require Python 2.7 or higher
c5b0d19 Friendly upgrade to python 2.7 message for when configure.cmake fails to import argparse. pep8 fixes to same.
6b65c2d Update autodoc-ing of mrcc interface
c8be5a9 update interface samples
dd450ab Update documentation on documentation. Require pdflatex for latex docs build.
a617757 Merge branch 'master' of github.com:psi4/psi4
823ab4e Added ability to specify cmake executable
522e67d Merge branch 'master' of github.com:psi4/psi4
058d710 Fixes INSTALLEDPSIDATADIR; I messed it wrong when I was fixing other things
5e0e2b6 Fixed crash if with external not specified
afca28c Add ability to download, configure, and build external psi4 plugins from github, as specified by --with-external plug1 plug2 etc
87a4f81 Add framework for importing external plugins at configure/build time. currently set up with a dummy plugin at github loriab/dummyplugin
b1559c5 Merge branch 'master' of https://github.com/psi4/psi4
02831f1 Add cfour as external executable, with test cases.
1210f56 Adding omp2.5 to cbs function
eb7ed0c Adding omp2.5 to cbs function
2004978 Add mrcc test cases to testing targets and add actual tests into test cases. Fix a few bugs along the way. Switch running of dmrcc executable over to different subprocess call that allows "forking" output to string and file in realtime.
525a14b Merge branch 'master' of https://github.com/psi4/psi4
aafd1e9 Fix up testing for external executable dependant tests. Here, dftd3
332db74 Updating A24 with REF energies
d3c3a05 Updating A24 with REF energies
801fed6 Allow a READ scf guess even when the symmetry changes -- only runs in cases where the original code throws an error.
b0dbb81 the keyword FULL_HESS_EVERY should actually do something now
01a9976 Merge branch 'master' of github.com:psi4/psi4
91e7f62 add xyz trajectory printing
ee88d3b Makefile exeunt
82f9d17 Sphinx docs all working with cmake. Use target "sphinxman" for normal build, "sphinxmini" for fast build when developing docs.
015d801 Tidy up some Sphinx warnings.
ad51464 Move example files out of samples directory so they're not blown away by documentation scripts.
bea206e Update samples, except the ones doing conv/df switching by method name instead of option.
b39f670 Suppress old output formats from autodoc scripts. Grendel removed from autodoc- its docstrings generate so many sphinx errors that docs builds are considerably lengthened.
723e5ce Fixed trying to write to output before it is open
cfd0929 Fixed REGEX problem with selecing individual tests
9cc2c45 CMake was trying to make /usr/local/psi4/bin ... no
88f6f47 Merge branch 'master' of https://github.com/psi4/psi4
452e51c Fixes the libfrag compilation issue on my Mac.
17ea51f Fixed installalation issues
5cf137e Update writer.cc
a5337c8 perl-be-gone. testing's dependency on perl transferred to python. perl psitest.pl script still invoked IF one of the special cc cases (now specified in tests/CMakeLists.txt rather than in individual case's Makefile.in) AND perl is detected by cmake. also, errors thrown by psitest.pl cause the test case to fail (not seeing how that was happening before). make quicktests all passes.
57eb2c6 Merge branch 'master' of https://github.com/psi4/psi4
16e5f08 stupid error on my part fixed
af7b4b9 Merge branch 'master' of https://github.com/psi4/psi4
1bafa49 Bit commit, with some of Ryan's fixes already incorporated.
c69087d Small change
2de7e80 Merge branch 'master' of github.com:psi4/psi4
973249a Added the InFile class I promised
9436ac5 Merge branch 'master' of github.com:psi4/psi4
3c57f99 Fixed doxygen insource build
ff8599b Merge branch 'master' of github.com:psi4/psi4
2e3e5bc Updates plugin Makefile template to work with CMake. This also breaks the plugin Makefile system using autotools.
f0215d6 Autodoc of read_options, psivariables, and cfour.
69bfc40 autodoc of basis sets, psifiles, and physconst working. perl and sphinx-found guards on docs target.
7ed92d2 Basic build of the Sphinx docs with cmake. Main text present, autodoc not present.
dbd5397 Last vestiges of separate progman/userman, begone
705be06 tests should build in build dir
e4f4fb5 Fixed typo
e3ea224 Merge branch 'master' of github.com:psi4/psi4
3be96a2 removed debug printing
01da2f1 Better MPI detection
7f8a50a no more boost warning from cmake
f978561 Potential fix of insource build
0b53238 Fix errors with some versions of python
e2b9440 Merge branch 'master' of github.com:psi4/psi4
aab9f96 Fixed spurious NULL files
4ddc164 Merge branch 'master' of github.com:psi4/psi4
b4ccf99 Fixes needed for clang compiler
71ceb75 Removed Required from OpenMP
4f1ab17 Hopefully MPI is suppressed now
05de2f4 Hopefully mpi will be skipped now
2e94a5a tell cmake to build boost with darwin toolset by default on Mac
a78d68e Modifying MAXNODE for libderiv.
257de2f Modifying MAXNODE for libderiv.
56d3ae4 Missed one...
7cafef2 Comments are now more P.C.
34e213b Merge branch 'master' of github.com:psi4/psi4
778266a Betterer handling of MPI
290cf32 Removed -v from tar
5c3ef70 Cmake is more GNU-y
d170ab7 Fixed missed file writin
a39f4df Improved Boost/compiler combatitbility for MPI
5869e42 Edited warning suppression
05607e8 Removed superfluous dependency of doxygen
b2e6021 More clear description of how to control maximum angular momentum for derivatives
c0ec670 Fixed bug where CCSD didn't work with scf_type direct
09daa1c Removed libJKFactory 'cause it wasn't supposed to get checked in
366c17d Table class can now handle different widths for different columns
7a97949 Added printing showing what max_am was used for compiling
f145dd8 Doxygen is working with CMake and fixed some license issues in libfrag
ef3f4d7 missed a file
022499e Here we go big merge
563a4a5 adds new flag to generate a makefile for a plugin.  this feature is useful when moving plugins between machines where psi may be installed with different options or in different locations.  invoke with psi4 --new-plugin-makefile
69094b5 Updated with trunk
0919524 Fragment rebase complete
c57b754 added opt_coordinates keyword to allow cartesian coordinate optimizations
fde8c0b added cartesian sd option - not yet integrated with keywords
400ee88 Merge branch 'master' of github.com:psi4/psi4
7daedf2 changes to allow restarts using an "scf_dummy" function.  Works at present for ccsd and ccsd(t) to restart in ccenergy.
37f8042 Updated with trunk
4ef5632 Missed files
14ef0ae Plugins now work
393c053 Odds and ends I missed with last commit
351781f No more fprintfgit add srcgit add src
6ce2acb ULI types for some variables to fix DIIS bug
66ea932 Merge branch 'master' of github.com:psi4/psi4
efa8ade minor optimization tweaks
43fc1b4 Merge branch 'master' of github.com:psi4/psi4
7a40f3b Solved merge conflict
b49441b added restart capabilities with -r option to provide process id substitute
4b25c3d Created tests,quicktests, and longtests targets
fcd0a2d printing is fixed files
b5a47b6 printing is fixed
c40fea4 Frag Density guesses implemented
279adc0 Updating docs.
9363806 Updating driver.py and proc.py.
ab21597 Updating read_options.
5daac28 Updating DFOCC.
8461ff7 Updating OCC.
c1b39cc Fixed ROHF/UHF overlap check cases in CCEOM.
6cede42 Minor fix to PSI4 options for CCEOM overlap check.
f973d4c Added new CCEOM keyword OVERLAP_CHECK that allows comparison of excited-state wave functions between computations.
2db3ec6 Introducing kwargs for DF-MP2 method of DFOCC module.
270fed3 Updating title functions.
75f1f3a Minor changes in DFOCC.
fc34445 Fix failures of OCC unrestricted gradients.
c12f0ca Merge branch 'master' of github.com:psi4/psi4
113f010 added sample of finite-difference frequencies by energy points, using explicit python and user-controlled, potentially distributed energies.  Useful for user-customized computations.
88445b9 Minor clean-up of MBE printing
c930950 Making sure that reg-DF-OMP2 will not use semicanonic orbitals.
7f81ae2 Some changes in level-shifting for QCHF.
e771e64 Quadratically convergent Hartree-Fock (QCHF) is implemented in the OCC module for problematic cases.
c8b413e Minor changes in OCC.
b4c032f A minor bug fix in the OCC for response spin multiplicities.
a6f53c1 Got rid of crappy old way of making fragments
8be7cca Removing a bunch of files that shouldn't have been checked in
05d5aaa Delete configure.cmake
ac63ebb Delete Makefile
00bec3d Delete make.in
66dddfb Delete config_ga.sh
1434611 Delete make.bak
a226f50 Delete Makefile
a9dea25 Delete log
99297b9 Delete log.out
6891afc Delete Doxyfile
fa256a6 Delete install.sh
c5f13a0 No real comment
9b794db BSSE corrections for MBE work
248b6c5 Clear aux basis sets, though this shouldn't be necessary
36aa628 Merge branch 'master' of github.com:psi4/psi4
901e9ba Small fix for PubChem interface and Python 2.6.
8061d5d Merge branch 'master' of github.com:psi4/psi4
e2e4dac added keyword to control orbital guess throughout optimization
74a1f24 Merge branch 'master' of github.com:psi4/psi4
cbb16ac expanded comment
402c065 A minor change in dfocc.rst
edb3cc6 Merge branch 'master' of github.com:psi4/psi4
04f30d1 added ensure_bt_convergence keyword improved printing levels for optking added extra step projection code (though there is no evidence it helps yet)
63a41e0 files missed on last commit
bf3f8b0 files missed on last commit
ccab4c0 JKFactory is interfaced with Psi4
0c7860c JKFactory is interfaced with Psi4
2ec97df Added support for DCFT one-electron properties and an ability to write DCFT natural orbitals to a MOLDEN file
e128d7c A minor change in proc.py
ad0c25e Merge branch 'master' of github.com:psi4/psi4 into ParallelMan
dc7da10 Merge branch 'master' of github.com:psi4/psi4public
41b0822 Merge branch 'master' of github.com:psi4/psi4
bf04cc5 Fixed (hopefully) the PubChem interface, and updated the test case to make it faster.
25ab483 Minor changes in proc.py.
16f5d98 Adding some tests for frozen core DF-MP2 gradients.
29fc9e3 Frozen core gradients for UHF DF-MP2.
4d751a4 Starting to frozen core UHF DF-MP2 gradients
80921bf Added a parallel filemanager
cd9c4f4 Re-trying: Frozen core gradients for RHF DF-MP2. UHF is coming soon.
7322230 Frozen core gradients for RHF DF-MP2. UHF is coming soon.
9aea485 Merge branch 'master' of github.com:psi4/psi4 into ParallelMan
c1eb9fe fnocc2 was failing on the development branch.  it passes with this change
1f663a6 not sure why fnocc2 was failing, but this fixes it
1437ee9 Updating conventional omp2 test inputs.
9c3127d Added more strict ignorance
04aee8a Removed superflous calls to WorldComm
ab996a7 MPIComm works in serial
e0b6d0d Considering permutational symmetry/anti-symmetry for T-amplitudes during read/write procedures.
9161e8d LocalComm works
e5263c6 Initial Check-In of new parallel manager
7b10526 Merge branch 'master' of github.com:psi4/psi4
ed6c27f This commit adds a cmake install target, which to the best of my knowledge does everything the GNU make one does, except for installing all of the psi4 header files.  It is unclear to me that we really want to install all of our header files to somewhere outside psi4, typically a package does this if they expect to be linked against.  If there are serious objections to not installing the header files, then this can be added with a couple lines of CMAKE code.
0efb057 Made quicktests work again
fa5249d Making DFOCC module default for gradients of the UHF DF-MP2 method.
9ce0562 A more efficient relaxed GFM.
254275a Improvements in 2-index TPDM.
a2d0c6b Improved I/O.
7808fd4 Improving back transformation procedure.
bd4f8ff Added a more efficient z-vector solver and an amplitude direct mp2 algorithm.
1bf7f1f Update CMakeLists.txt
47da303 CMake now runs test sets (quicktests by default).  Just change to build directory and type 'make test'
a2b68b2 Adding properties for DF-MP2 and DF-OMP2. Making DF algorithm default for the OMP2 method.
441f804 DF-MP2 analytic gradients for RHF/UHF references.
333f757 CMake related changes.  First, configure.cmake now allows the user to specify a system installed boost implementation.  Second, CMake will now build boost_mpi if mpi is detected.  If mpi is not detected, the build is unchanged.  Fun note, building boost_mpi takes a long time...
893b1ad Merge branch 'master' of github.com:psi4/psi4
185886a committing changes to reorder_qt.cc
f64fc58 Fix to DF-MP2 one-electron properties
cc502de Implementing one-electron properties for the methods available in the OCC module.
aa23518 Implementing projected spin multiplicities for the unrestricted DF-OMP2/DF-MP2.
2ba8ece Implementing response <S**2> value for the unrestricted DF-OMP2 wave function.
2c9f1f9 adds missing sourcefile
45b7829 Fixed problem with CMakeLists.txt not being updated
44fc9b7 Adding oeprop for df-omp2. The present code includes df-mp2 grad for RHFi as well. UHF and ROHF will be added later.
d43447b swaps out F_DCOPY, etc. for the wrappers in libqt
544fc4d Merge branch 'master' of github.com:psi4/psi4
0c0e7c8 Bug fix, don't restrict step size if projected step has DE>0, but actual DE<0.
a02c90f Three-particle correction can now be calculated using Ftilde semicanonical orbitals
1c287be Re-tarred boost_1_55_0 with GNU tar rather than BSD.
4948bc3 Merge branch 'master' of github.com:psi4/psi4
3250c40 made print levels more consistent and print=2 practical for large systems
924ec42 Merge branch 'master' of github.com:psi4/psi4
9871144 implemented proper Lindh Hessian model with keyword to allow the model to be used across the PES instead of hessian update
2188b1e Update reorder_qt.cc
f523de1 Fixed tests that were causing errors
c46418c Adds DIIS extrapolation for the exact Tau iterations in DCFT
ee03ed3 Adds the ability to run broken symmetry SCF for a specified DOCC and SOCC, which can then be used for a correlated level of theory
f5f3e9b Fixes a bug in compute_trace()
2a9ab81 Minor changes in docs.
c0159ac Analytic gradients for DF-OMP2. RHF/UHF references are available as well as frozen-core approximation.
d1e6b02 Intrafragment step limit now uses the norm of dq
f1ae390 fixed simple_step_scaling
c27bd2e Merge branch 'master' of github.com:psi4/psi4
89b4fac changed default to include selected auxiliary bonds
8880bd0 changing Lindh Hessian guess changes to trust radius scaling keyword for dumb-scaling vs. restricted-step algorithm
bda1705 Update mpi_wrapper.h
b40509f TPDM and OPDM traces are now computed at the end of the gradient computation
022e30e Update wavefunction.h
3951fb0 removed print statement
a1d1d5d adding RS-RFO code from optking branch Merge branch 'optking'
8202431 Merge branch 'optking' of github.com:psi4/psi4 into optking
b9a3429 uploading updated file
f77aef2 misspelled variable auxiliary_bond_factor
599c1c0 Merge branch 'master' of github.com:psi4/psi4
35b462b Patched boost for new Clang.
4e7eed7 Merge branch 'optking' of github.com:psi4/psi4 into optking
e86a38d modified input file to run with psi4 (d2 dispersion)
0e230b1 added user-modifiable auxiliary_bond_factor
a0fdb1f Cleaning up fourth-order code
9c168ed Found a bug
2976d72 Small basis works
9db8171 All terms of the residual are complete
25874f5 Eight terms are complete
af4477c More refactoring
bbb055c Refactoring intermediates
815b8df Seven terms are complete
6264d21 change fixed and reimplemented
fc397d5 backtrack while I debug, found issues in latest update
5bdcc74 Four residual terms are now complete
14f88d7 First term in the residual and the M and N intermediates
59fa6b3 The symmetric matrix Smat is now removed, the RFO is scaled in the same manner as when it was multiplied by Smat without actually alotting memory for a Smat matrix
becec7c Added Vir-Vir fourth-order Tau terms
a29e137 Added Occ-Occ fourth-order Tau terms
fedb39a Changed the ordering for computing intermediates
2fc13c9 modified input
c9532d7 Added Lindh model for initial Hessian guess; uses model to construct cartesian hessian and then transforms into working redundant internals.
1f96f3e new problematic optimization problems from CDS
ad5a197 Merge conflict
08776e7 Scope fix
243e5ca added tough optking tests
057039b reset trust radius after a completed optimization tweaked one geometry in BAKERJCC93 database that was D3h but not getting recognized
ff3b301 CMakeLists.txt
4070cbe Fixed default for nthreads in gridprop.
0f54d5e if RS-RFO algorithm fails, then resorts to simple scaling of coordinates
07c02b5 added function to diagonlize nonsymmetric matrices used this one for RS-RFO fixed bug for RS-RFO - not whole hessian was being copied. RS-RFO is now working by default - intelligent, optimal step scaling!
352e95b Boost upgrade (to 1.55) and scope fix. The change in scope for isnan is required for c++11 compilation.
32f3b4f Merge branch 'master' of https://github.com/psi4/psi4public
b5e6d74 Fixed bug in libdiis. This addressed the case of DIISEntry::Pointer entries, which is supported by the library but not utilized in psi4 code.
af19cdd changes diis to replace oldest vector instead of the vector with the largest error
cde1b28 Misc. Add a few docstrings, remove extra stars from gbs.
af6837d A few docs updates
5e52e7d Update refs about recent SAPT papers
62dd7c5 Removed CubicScalarGrid hack in SCF
1cc23a3 DF-ESP CubicScalarGrid appears to be working
49f1978 Basis functions and orbitals working in CubicScalarGrid
fe82a5d Add -l for PSIDATADIR and -s for PSI_SCRATCH; comment out unfinished grid code of Rob
b1504b3 Adds the ability to use property() for dipoles, quadrupoles and transition moments in DETCI
e1b4b89 Deleted stray asterisks that caused parser errors
5854d91 Add test case checking change of nmo during opt
4933c3e Write new checkpoint file each SCF to avoid TOC overwrites... all test cases pass
c6f5525 Adds a patch to DF-MP2 one-electron properties code
763fab1 Work on grid properties
770565e Removed atoms that require ECPs in def2 basis sets, leaving atoms up to and including Krypton
ea9a0b6 Fixed SAD guess for basis sets with too few functions.
273e43f Fixes the title problem in OEPROP
9fe4a20 Changed error comment. Atoms up to Radon supported
e0d1cd6 Added spin occupancy for elements up to Radon
3d8162b Changed basis sets called
969b83d Changed basis set called
4159e74 Adding test cases for newly added basis sets
7d1556d Fix messed up input file
4072ce3 Moved citations to top to avoid errors in parsing
17e7de3 Update qcdb.
8ee0774 Added auxiliary basis sets for atoms up to Radon
61e395a Added available auxiliary basis sets for atoms up to Radon
798ee6d Added auxiliary basis sets for atoms up to Radon
f530548 Added auxiliary basis sets for atoms up to Radon
56a7620 Added elements up to Radon in auxiliary basis sets
f7aa166 Added elements up to Radon in auxiliary basis sets
c34fdca All atoms possible are covered by the STO-3G, 3-21G, and Def2 basis sets.
b0d6297 Update basis autodoc script to handle elements up to Radon.
6655569 All elements up to Iodine are now represented in STO-3G basis.
4562198 Update samples. Add a file11 format routine py-side.
b26e6fe Update psifiles py-side
7b8ccde More work on making grendel and Sphinx play nicely together. Down to < 300 Error/Warning messages!
1c4a98f Update samples.
d4bf2ed Put non-grendel docs back into good working order.
ce23d1a Revoking E_CONV was clearly a bad move. Finish it off. Also, fix slight bug.
b0e906f Add option to toggle whether to use p4 options in c4. on by default, off when molecule not spec-ed by molecule {...} so as to avoid double CFOUR(...) blocks.
8dd2383 temp fix
b69ce93 RHF CCSD(T) gradients disabled b/c they're UHF in disguise, so remove from testing list.
9a7eec0 Extend PSIPATH user-spec basis path reform so that it works with in-input basis spec. Remove user_basis_files from inputparser, python.cc, and psi4-dec.h
4277dce Fix up psiexceptions to p4xcpt
e388c9f Fix up spin energy to spin correlation energy
94821b4 Isolate dftd3 interface to separate driver file
b106851 Import reform in driver. Change to database.
3f0d890 vpt2 wrapper working continuous and sowreap for P4 and C4 gradient methods
530ba03 Warn SAPT users about frozen core and changes in the code in past couple years.
8e487cc More zmat and genbas options in interface_cfour. Newer infile writing tools in procutil. Switch inverse boolean options in Cfour to strings.
e20330a trivial
11afcea Notes on preferred cc modules from JFS
c250355 Initial checkin of vpt2 pure grad with p4 or c4 gradients
b5a9cd9 Add CURRENT DIPOLE X/Y/Z for SCF. Edit a couple Cfour opt in read_options. FD_PROJECT and GIAO have reverse boolean. Not sure if defaults are final.
339e162 Fill in last output examples to cfour docs.
11933e0 Update docs build to show samples on vergil, correct make clean.
df9d146 Make tests more presentable, update samples.
0105968 Still more p4c4 docs.
91b3b02 Fix up sections/files for basis sets in docs. Clear away several sphinx warnings.
e7e69f2 More interface notes in read_options, rearrange cfour docs.
6c92e46 Add catch for multiple CFOUR blocks, add accessibility of Cfour files from input file, clean up printing, convert options dict away from defaultdict.
e71c701 Controversial move to revoke has_changed status for the complex e/d_convergence defaults set in the driver. This enables cfour to not pick up these settings as if they were set by user and thus eligible to be translated.
98a7d13 Several new test cases, including ones copied from psi4 proper. Update all output.ref.
d8fc983 Update p4c4 docs.
54c8489 Draft of rearranging basis sets in docs
3a75df1 Some commentary on interfacing conflicts.
1dac960 Check in GENBAS, few docs edits, clean up section header.
bd384d5 Optimizations with ghost atoms work in Cfour.
9468279 Turn on sample-making for tests/cfour subdir.
33d98a2 Prep cfour test cases by adding auto-doc comments and #TEST markers
1cd8b75 Reconfigure tests, samples, and docs so that test cases for an interfaced executable are placed in a subdirectory. Example here made for dftd3. Hides SUMMARY file. Also removes latex and separate programmers' manuals. Move appendices to mid manual.
bdfd1bd Remove awkward internal kwarg by examining the stack
fa618e0 Make things work after cherry-pick
2b46cb5 Update general docs to use PSIPATH for finding all types of user auxilliary files. Replace PATH, PYTHONPATH, and basis file path.
3eea4e0 Make user-specified basis sets, databases, plugins, and interfacing executables recognize PSIPATH. Need to: (a)  test mrcc (b)  modify docs (c)  remove or adjust the basis set file command in inputparser
3805f6b Cfour docs progress
2101413 More docs on psi4 for cfour users.
ae16ac5 Improve linking to Boost psi4 module in docs, remove redundant docstrings.
48b8236 Add tables of methods for cfour energies and gradients
c386903 Tidy up the mrcc documentation.
b9f2cc8 Get Cfour psi variables autodoc-ing. Do some documentation of interface.
a988959 Add alternative autodoc of the psi4 Boost module that is linkable. Move up appendices to separate user and prog manuals.
0cc2f51 Separate and reorganize docs on molecule specification
84fd641 Tidy up cfour options for documentation formatting. Allow commented out options in read_options. Bare start to cfour docs page.
4034381 Fix bug that can make optimizations proceed differently if they come after other jobs.
64c26dd Update opt tests. Now only zmat w/dummies and odd geometries that have multiple inertial frames don't work for optimization.
9915ac4 Significantly rework the call and process cfour sequence. Add cleaning of variables between calls and cleaning of opt in db so can call a fixed number of gradient steps on a database.
2c766bd Update psi4 -h since filenames went to .in and .out
9ba1023 Add grad tests, all tests work, some mol worse than before.
3bfe890 Reorganize qcdb
516879f c4p4 optimization reorientation works. atom reordering, not yet.
a05d611 Improve cbs() wrapper by defaulting the correlation scheme based on the number of requested basis sets. Add mpn methods to possible methods. Fix three-character trunctation needed for c4 interoperability to chop only c4-
ba2305a Make all cfour test cases work again
2e7ba52 Fix wrapper cbs() for cfour methods by allowing c4 and p4 methods that return the same info to be mixed in compound methods. General clean-up of cbs() by allowing a scf_wfn choice and making the default wfn_deltaN_lesser to be the wfn_delta(N-1). pep8-ify wrappers.py
d469dad psi4 basis option triggers genbas write and cfour_basis and cfour_spherical options set
a013d8c Libmints prints the basis set in cfour format
046c78d optimizations in cfour handled better, more test cases, still orientation issue i suspect
65141db cfour + optking optimizations working (for c1 only, i expect)
e51374b Checkpoint- add start of energy('c4-*') commands and harvesting of gradients from Cfour.
1de82b2 Add a function to clear the Process::environment.globals map.
bb7a46c Update cfour tests- add second stage of translating zmat to psi4. Fill out all rhf/uhf/rohf single-points.
5e9cf93 Clean-up
5a670fd Better py-side options processing, zmat writing. Several types of psi4 molecules transferable to c4. working in literal and some direct mol/options modes.
c71e698 All current c4 test cases work, get psi variables, access all options from c-side
aa8bc93 Various expansions of cfour test suite. OS/SS variables not using corelation in their names for now. added singles variable in one place to occ/manager but this should be standardized further. redirected mp3 rohf to detci.
c1eeb1b enable collection of c4 output to p4 outfile unbuffered simultaneous with collection in a variable for analysis. add test cases.
4ece5a6 psi4 can sandwich cfour. at present extent, all cfour commands coming through the cfour_literal option.
98d8235 Set up a subdirectory in tests so that all the cfour tests won't be mixing with pure-psi tests
599c849 Initial adding of cfour's options to read_options
4675ad5 changes to remove seg faults
6b7c571 Fixed small bug in basis set constructor, found by Lori.
9ef3ecd Fixes some issues in libmoinfo that caused exceptions for specific input files
696d5d3 Fixes string options that allow integer values; e.g. WFN_SYM
1f4e1fd Minor fix to NBOWriter::write().
656f2d6 Corrected error in amplitude writing routine for non-totally-symmetric excited states.
114045d Added check for ROHF-CCSD(T) gradients in ccsort code.
6974066 Correcting EOM-CC2 capability list in docs.
3adea5a Merge branch 'master' of github.com:psi4/psi4
2f3acbd Added new test case for def2 basis set.
3981124 Checks user input for approximate matches.  This applies to keywords read by liboptions and levels of theory.
dc40d06 Updates aointegrals template file.
a793e38 Adds missing files to CMakeLists.txt
2939ae4 Resolves issue psi4/psi4public#50
46f711e Merge branch 'master' of github.com:psi4/psi4
5192459 Add header file needed by icpc
69aa232 Undo span-periodic-table basis set commit. Some contained ecps.
c2784b4 Merge branch 'master' of github.com:psi4/psi4
b4faea5 All atoms possible are represented by the sto-3g, 3-21g, and def2 basis sets
5320413 iterative scheme for scaling rfo matrix added
5b0c4ed Added TOC delete function for later use.
e3f3786 test Merge branch 'optking' of github.com:psi4/psi4 into optking
f323b75 test
1a0b49a test
2c5150d testchange
b525af2 Merge branch 'master' of github.com:psi4/psi4
48bfd00 Small tweak to transqt2, to help with on-the-fly occupancy changes.
5656afe Tag psi.clean with pid
91557bf Updated CC codes, to read info from the wavefunction, not the checkpoint file.
116289e Merge branch 'master' of github.com:psi4/psi4
273c1ea Fixed broken CCENERGY bypass SCF option.
a105390 Merge branch 'master' of https://github.com/psi4/psi4
6ca8e27 Removing SCS double hybrids. When two wrongs do make a right, a half correction makes a wrong. Fixes dft-b2plyp and dft-psivars tests.
815a8e6 Merge branch 'master' of https://github.com/psi4/psi4public
37fae79 Renames Molecule::save_xyz to save_xyz_file adds save_string_xyz_file function too
e2927ea Merge branch 'master' of github.com:psi4/psi4
f56266b Added cubefile generator, and fixed bug in matrix backtransform code.
c10a402 Merge branch 'master' of https://github.com/psi4/psi4public
ffe5cfe Notes on PSIDATADIR
0ead547 Merge branch 'master' of https://github.com/psi4/psi4public
9822d30 breaks up ccsd.cc into 3 smaller files.  also adds some changes made to the development branch a while ago
6deb59b adding file open to toc interactions which seem to make more sense than the status quo.
e3c513a Merge branch 'master' of ssh://github.com/psi4/psi4
bc4925e Computes integrals in MRCC if not available on disk.
4aaffe5 Merge branch 'master' of github.com:psi4/psi4
eda8924 whoops.
ac3a06b for coupled pair methods that have an energy functional, E should be computed using this energy
24685b1 Merge branch 'master' of github.com:psi4/psi4
6af9e21 Some extensions for THC-CCSD
56068d8 Slight printing fix to SAPT2+(CCD)
a971b58 fixes bug in T1 transformation of 3-index integrals and fock matrix
be8fe64 Deleteing AO basis TEIs in case of standart methods (OCC module).
647f0aa THCE now supports aliased tensor names, without disk clash
15ff2c2 Merge branch 'master' of https://github.com/psi4/psi4
0225a51 Corrected SO->MO transformation of property integrals in ccresponse.
e70b585 Update Makefile and install instructions to put warning about libint wanting a big scratch dir; check PSI_SCRATCH before SCRATCH
935af36 Forgot to remove a file from Makefile
8f5c6b5 Merge branch
f749ad5 Wraps libfock's JK base class
d4edaea Singularity clamp removed elegantly in wPBEc. Just like Hawking.
6ecee4f Working to wrap libfock
b8e3530 Merge branch 'master' of github.com:psi4/psi4
88fb34d Two canceling bugs in OctreeGridBlocker. Mea maxima culpa.
b80c84b Small bug in octree grid blocking
c0a1a2f Hack to get LRC integrals out of DFERI
359cd5c Added option LOCAL_MAXITER
dbef6a2 Merge branch 'master' of https://github.com/psi4/psi4
43d8385 Fix missing option
6d41032 Merge branch 'master' of https://github.com/psi4/psi4
3dd9ca9 Warning that SAPT code evolved (and exact results changed) over the years.
4ae613a OMP2 command calls DF-OMP2 if SCF_TYPE=DF/CD for energy computations. DF-OMP2 select default DF_BASIS_SCF and DF_BASIS_CC if they are not provided.
b0f2fa3 OCC warn users that analytic gradients are NOT available for SCF_TYPE=DF/CD
339c52c Adds a Python suppression file for Valgrind
bd63a05 Failed Df/CD-OMP2 tests are fixed.
fb2a699 Make MP3 and CEPA work with DF/CD refs by forcing computation of the 4-index integrals
264ae99 srPBE singularity removed
b6cc440 Debugging sr-PBEc. The singularity is already here.
40e563c Added srPW92c and sr-PBEc functionals
034d19e Update README.rst to new name and status
0fb02da Changes to ensure PSI4 compiles
df47e2f Allowing different SCF types, such as CONV, DF, CD, for DF/CD-OMP2
3722543 Update warnings about MKL 10 in INSTALL file
9079db6 Merge branch 'master' of https://github.com/psi4/psi4
050964a Fixed a subtle problem in UHF-CCSD(T) gradient code; added sigfigs to matrix printing.
fc49fd6 A minor change for orbital iteration loops.
bd66b18 small change to fnocc.  cim code bypasses integral sort
3f57261 Reading Cholesky vectors from SCF files.
9b239a0 A minor change in DFOCC.
0455fc9 Fixed proc.py that I broke.
4761249 Cholesky decomposed OMP2 (CD-OMP2) and MP2 (CD-MP2) methods are implemented.
c1f50fc Merge branch 'master' of github.com:psi4/psi4
b6413b8 Print final double-hybrid DFT energies
a0932ae Regularized DF-OMP2 is implemented.
f954c28 A minor correction for max mo grad.
68a3ad7 Mapping orbital grad convergence to the given energy convergence.
8333a71 A PCG solver is implemented for orbital response equations.
d9faf57 Minor changes in DFOCC.
9ff4a09 Some improvements in DFOCC.
d3cd9a1 Minor changes in the tensor class.
4d00f66 MP2 specific some changes.
d6909ce prints more input parameters at the beginning of fnocc codes
0aaa0c9 More efficient HF MO Hessian code.
55404d4 DFOCC prints out minimum required memory.
d61e47d Minor changes in DFOCC.
7f40fa0 A more effcient fock code and switching to integral direct algorithm for 4 index integrals by default.
69fbb71 Minor changes in DFOCC.
5614341 Adding integral direct options for 4 index integrals.
9b0ede5 More changes for the tensor class.
78d36d7 Minor changes in the tensor class.
6b45191 Minor changes in DFOCC.
2662c10 Reducing memory requirements for DF-integral transformations.
f0aa26f Fix the get_moinfo function which was broken in the previous commit.
ec0ee82 Minor changes in DFOCC files.
8315ff2 Merge branch 'master' of ssh://github.com/psi4/psi4
53e2b30 Merge pull request #28 from tomspur/dangling_fd
f044c91 psio->exists(int): Close dangling file descriptor
e3c6267 HF MO Hessian was threaded.
c1e36ff Adding the HF MO Hessian.
af6ea96 Adds missing files to the CMakeLists.txt
7105501 Added a test for ODC methods with triples correction
c66e98b Minor changes in dfomp2 tests.
f0b9edf Modifying proc.py to make sure SCF_TYPE = DF by default
cb6f0c2 Adding the DFOCC module, which includes DF-OMP2 as well as DF-MP2 codes.
546b2a6 Cleaned up the ODC-12 code
fb5b460 Added test cases for ODC-13
76dc7aa Fixed few bugs in the ODC-13 code
80972fc OOVV density third-order terms were added
3ae8980 Cumulant residual is complete
96b82f3 Added L intermediate
2d42b62 7th V term done
786982a Added K intermediate
b18b55e 5th and 6th V terms done
297c60a Second and Fourth V terms done
9668275 Third V term done
26158ad First V term done
8f72157 Ready to work on third-order residual terms
22db107 Resolved conflict
b189263 Refactored G intermediate
404e695 Three-particle correction can now be run for any DCFT method
64ab3a2 Cleaned up DCFT output for triples correction
d22b280 Perturbative triples correction appears to be working for ABB spin case
4d733a8 Perturbative triples correction appears to be working for AAB spin case
a169fa5 Perturbative triples correction appears to be working for BBB spin case
050a56e Perturbative triples correction appears to be working for AAA spin case
3413de0 Started to work on DCFT triples correction
fc57b1b Merge branch 'master' of github.com:psi4/psi4
b44a066 Removed conflicting DCFT QC test cases
555d2c5 Oops.
cdbf724 Merge branch 'master' of github.com:psi4/psi4
7545b40 Iniital threaded version of contract444_df.
483cdbc More removal of logic from contract444_df.
8b95fac First version of contract444_df with permutational symmetry working.
74fefcb Three-particle correction can now be run for any DCFT method
6d97a65 Resolves compilation issues for Intel 12.1 on openSUSE 12.3
8c8d266 Cleaned up DCFT output for triples correction
c7f6b86 Perturbative triples correction appears to be working for ABB spin case
8146cc2 Perturbative triples correction appears to be working for AAB spin case
4c7568e Perturbative triples correction appears to be working for BBB spin case
9e1ff95 Perturbative triples correction appears to be working for AAA spin case
179b5be Merge branch 'master' of github.com:psi4/psi4
8aee83d Initial implementation of OVVV DF terms.
be968d7 VVVV DF terms working using DAXPY.  Fixed bug in CCSORT for the occupied MOs.
22496c8 Moved contract444_df function into libdpd.
33b1339 Oops.  I forgot to add the most important file.
ba97ac7 Initial DFCC implementation working.
213f1ec Started to work on DCFT triples correction
6fd697f Merge branch 'master' of github.com:psi4/psi4
bbf8d8c Added level shift support for the orbital update in DCFT
841e918 Forced C1 symmetry in DFTensor, for now.
1a6de89 Fixes #15; Address LICENSE and updates article reference.
450c061 Small fix for SO basis handling in libtrans.
12ac358 Literally just a one character change.
d605a62 Added dummy space to MOSpace, for density fitting.
bcb64ef Update .gitignore
c57669c Merge branch 'master' of ssh://github.com/psi4/psi4
1604977 Updates CMakeLists.txt with updated Boost version
792ef00 Fiexed a small error.
3e92322 Added printing of Rotational constants.
634651f Fixes comment blocks in new def2 fitted basis sets
d590832 Merge branch 'master' of ssh://github.com/psi4/psi4
1207f69 Added turbomole def2 fitting basis sets.
3d0aaeb Update README.rst
ccc86eb Update README.rst
8d3f9c2 Merge branch 'master' of github.com:psi4/psi4
7dea32d Fixed plugins, to reflect new APIs.
afb9dcd Fixes number 26 from psi4release
1cf3466 Compatible relative imports for basis sets for python 2 and 3.
3174568 Expand examples on using the bypass_scf option.
e4751d9 Python 2 and Python 3 compatible imports.
7d9d2d8 DETCI: thread pool fixed possible hang
43d1bd8 thread pool: fix unsafe variable change
8255a81 Fixed small namespace bug
7d0e007 Adds ability to use symmetry when using external potential...Requires setting expert option in input file.
1801b5e Needs more -fPIC
9481664 Merge branch 'master' of ssh://github.com/psi4/psi4
7575ac9 Updated Boost, which seems to remove the obnoxious Clang warnings.
9b01393 EKT properties can be requested in energy computations for non-OO methods.
b83e2db cleaned up einstein coefficient tester
e61c371 Working on potential 2nd derivs
e8eff25 adjusted Einstein coefficient tolerance
bd91dca XTD branch merged with master
c96b83c Merge branch 'master' of github.com:psi4/psi4
879e1e6 Even faster intergralz.
c9cb11e added test case
c9dc989 Einstein coefficients working, cleaned up code
f2d0fdd adjusting einstein coefficients
6ea8b2d cleaned up code a bit
2588694 symmetry seems to be working
728eaa2 adjusting einstein coefficients
d20cd4d fixed rotational strengths, still doesn't work with symmetry
38ae2b0 added hand arguments for xtd builds
904e1fb works without symmetry
5778b4d initial commit
4377503 Added more CMake options, and ERD coefficients are now in BasisSet.
76db95b Syncing with master. Merge branch 'roa' of https://github.com/psi4/psi4 into roa
29b9348 checks for only one omega and gets omega from options
4233c63 fixes OR gauge grabbing, prints tensor derivatives to file tender.dat
cbe01ae some minor fixes and prints
88ebb0b no_com and no_reorient added to displaced geom inputs
465df3a roa.py now grabs any and all gauge optical rotation tensors
a8a82f9 filled out the scatter function
197e38c alternate roa function set up
ba6ce7c Establishes ROA scattering framework
9f875dd lays groundwork for ROA scattering function
bb65cd3 adds collection of required tensors for roa
42aae0f adds atomic_displacement function and ``roa_tensor`` property
3e288db extends format_options_for_input to include array type options
73e76b6 Beginnings of automated raman optical activity
4a06988 Merge branch 'master' of github.com:psi4/psi4
cbff4b2 numerous changes to grendel
6fd1856 fixed memory leak
0469c25 Merge branch 'master' of https://github.com/psi4/psi4
088d1c9 Enable ixyz2database script to read molecules in psi4 format (w/--) when extension is p4m. Not extensively tested.
11ba9e4 More tricks to deal with convergence problems
1a2880c Merge branch 'master' of github.com:psi4/psi4
3111960 Tiny DCFT commit
009a2fd Merge branch 'master' of github.com:psi4/psi4
8a2ffae You win some, you lose some
f0d9ab7 Fixing namespace problem
fd6cd24 Merge branch 'master' of github.com:psi4/psi4
aa2364e Actually throw if the CC and DCFT codes are run with frozen core
65a5f8c Multiple instances of libtrans were opened during a stability analysis.  This fix creates and destroys the libtrans object directly.
a04972b Psi4 now throws when CC gradients or DCFT are requested with frozen core
124ff18 Psi4 throws now if someone tries to run CCSD(T) gradients with RHF reference
5d842f2 Updates samples
8142e86 DCFT manual section now describes ODC methods. Also fixed a small bug in the QC algorithm
555372d Merge branch 'master' of github.com:psi4/psi4
ccefb72 Changes the DCFT default options
37b6d20 Updates DCFT section of the manual describes the use of the ODC methods together with the new default settings
2325ce6 Merge branch 'master' of https://github.com/psi4/psi4
647213f Reset DIIS after a UHF stability analysis.
733382b Merge branch 'master' of github.com:psi4/psi4
3bc1c75 fixed sphinxman problem relating to grendel
6b48c21 Removing incomplete ASAPT code.
78b7236 Merge branch 'master' of github.com:psi4/psi4
b5faeb5 Failed ISA DIIS
f59af35 Merge branch 'master' of github.com:psi4/psi4
40110c5 Some modifications to the DCFT manual section
02e28c5 Merge branch 'master' of github.com:psi4/psi4
ec4ee4b checked in fixes to grendel that keep it from breaking sphinxman, also some other changes
508c2dc Removes MADNESS
7d2547e Added upwards Fj(T) recursion, which is a little faster than the existing downwards approach.
f53bd6d Improved FJT evaluation, by avoiding pow operator.
a2b93ff Merge branch 'newbasis'
6394d88 ShellPair data are now used by default in integrals.
c5fb1e5 Restored basis set name.
de7eb3a Fixed atomic basis set for SAD guess.
4918648 Restored SAD guess in new basis set machinery.
7e2234c DF now works.  Cleaned up some printing.
be82629 Added null basis set back in, but DF not working yet.  Regular integrals are correct.
acb8fcd EKT-IP and EKT-EA computations can be requested separately for OO methods.
590bdd8 A minor change in intro.rst
bed5e45 Implimenting the EKT-EA approach for all methods in the OCC module.
533de5d Small modifications to DCFT tests
f4dfbb1 Allows to run OCEPA and CEPA0 for 1 electron systems
41b1768 AO-basis algorithm works for ODC methods energy
019a7e6 DCFT now works with ROHF reference as a guess
d93d84f Merge branch 'master' of github.com:psi4/psi4
5351880 Small changes in DCFT
5526c5e Update samples
e000827 Make running ixyz2database.py a little friendlier
b78bd18 Some improvements to A-SAPT
1c58a9f Code compiles now, but generates a problem in petitelist.  Add functionality needs to be restored.
11a38f1 Fixed threading-related problem for the dcft4 test case.
b15def8 Playing with ISA DIIS
15b9742 Debug in voxel drop
81d02f0 Killed a NaN
7dab4a3 Merge branch 'master' of https://github.com/psi4/psi4
7b1fad8 Add patch for updated version of dftd3 program. Update links in manual.
5d84324 commented out a few pragma directives in DCFT QC algorithm that were causing issues
20eafce Basis set is set up to only store unique primitives, in flattened lists.  GaussianShell needs update.
a5aa441 ISA DF-THC integrals threaded
d68946a ISA threaded
2570fea Full match once more in A-SAPT
4c6ead4 ISA now uses O(N) memory, cleaned up. Thus elst does not work
c36703b Regula-Falsi interpolation windows in ISA
18ee97c Removes confusing copyright from libscf_solver
56a47cd Finished some ancillary A-SAPT visualizations
fa21014 Merge branch 'master' of github.com:psi4/psi4
f312b17 ISA charges implemented
9c8d251 Voxel visualization of ISA online
69f84d3 Orbital collocations added to PointFunctions
da4745d Some orthogonalization in A-SAPt
50a8279 All traces of atomic-DF annihilated from A-SAPT
b5e0dd2 A-SAPT formally complete. Time to fly
b6a57ec Merge branch 'master' of ssh://github.com/psi4/psi4
0e0c5fc Adds missing file to CMakeLists.txt for dftsapt
b176f50 Shuttling debug info.
4ce1df0 Merge branch 'master' of github.com:psi4/psi4
d3c3b28 Corrected missing toAngstrom and toAtomicUnits in pcmpreprocess.py.
3db3235 Whoops, wrong factory. Still a missing factor in induction. Almost there
2410bcb ISA working
f3836ef Hack DFT grids to retain indexing data for ISA
40ba1ab Merge branch 'master' of github.com:psi4/psi4
2e2e9a1 Desperatesly trying to tarball my edits to offload from the broken ds* netwrk
4feeaf1 Merge branch 'master' of https://github.com/psi4/psi4
7dbb12d Modified pcmsolver keywords.
8a1f24a Copied GaussianShell, to serve as a placeholder while building basis sets.
11df45b Merge branch 'master' of github.com:psi4/psi4
867df1a Testing negative hard-sphere potential. -TDC
c992065 Modifes MoldenWriter to remove warning
1c936f8 Updates gitignore file
ede3fbb Avoided replication of arrays, if all basis sets are the same in ERD code.  Should improve cache utilization.
860a5ba Merge branch 'master' of github.com:psi4/psi4
77f693b Updated ERD to use flattened arrays.  Speedup is about 2X.
0acaf85 Merge branch 'master' of github.com:psi4/psi4
e5e4d0f Fixed the molden writer.
6db5ce5 Activated ERD screening, and prevented buffer zeroing when no integrals are generated.
5be955c Grid/DF A-SAPT formally coded. Now we need a charge model
18966b0 More cmake fixes, and ERD wrapper code added.
c65b891 Merge branch 'master' of github.com:psi4/psi4
6551c24 Updated CMake files, and added ERD code.
42310ba Moves dipole perturbations calculation to MintsHelper's so_potential and removed from SCF
a44e3d7 When using iostreams, if you want to use exceptions, you need to enable them.
fa0db2f Merge branch 'master' of github.com:psi4/psi4
4a02d66 Dump perturbed V integrals to disk.
63bbacd Ability to separately localize core and valence in A-SAPT, if frozen core is activated
046267b Merge branch 'master' of ssh://github.com/psi4/psi4
afa7f16 compute_(shell|quartet) returns number of integrals computed (AOInts)
23c6e52 Merge branch 'efp2' of https://github.com/psi4/psi4 into efp2
e5e46f7 Merge branch 'master' of github.com:psi4/psi4
404001f Edited MoldenWriter write function to take C matrices, E vectors and occupation vectors.
b43359a Reinitialize EFP object at every new molecule. (1) Avoids EFP fragments from previous molecule from interfering with QM-only SCF. (2) Allows different options to be passed to different instances of EFP fragments. Doesn't fix activate(qmmolonly) which will still have stray EFP. Doesn't fix activate(qmefp) which won't recall the EFP part. Documentation of all of the above.
0b47d7b Merge branch 'master' of github.com:psi4/psi4
de9bcfb Added getter for unnormalized contraction coefficients, and fixed bug that prevented them being copied correctly.
663b071 More Molden Writer updates.
bde9d86 Fixed EFPs to run in spherical harmonics
ef24c1e Fixed molden writer to only print appropriate orbitals.
3e457cb Almost working but not quite efpscf test case
82915d9 checks for only one omega and gets omega from options
f7e03b3 Merge branch 'master' of github.com:psi4/psi4
268d860 Added some examples for the computation_cache module; please let me know if you have any questions
3959ddc Merge branch 'master' of github.com:psi4/psi4
447d2fa added 3c overlap computation to computation_cache.py and adjusted export_mints.cc accordingly
72d6372 Reorganized set_params function in optking so psi4 and qchem code is adjacent for each keyword.
fb07bb7 Merge branch 'efp2' of github.com:psi4/psi4 into efp2
0b2f0e9 QM/EFP fully works now.
f8e7199 document new keyword
fffeab8 adds ability to specify the number of natural orbitals retained rather than relying on occ_tolerance
5f165bf efp fragments now supported with NR, RFO, and SD algorithms. Changed efp3 optimization to the new default, which is RFO.
cfe5cc2 added throw to halt optimization if efp fragment with <3 atoms is present
e673962 Merge branch 'master' of github.com:psi4/psi4
5006f84 small changes to computation_cache.py
19e6f15 fixes OR gauge grabbing, prints tensor derivatives to file tender.dat
aaed1f5 update references for DF-CC
819691b Add EFP fragments for S22 and S66. Fix documentation for same. Start EFP databases.
c2a23ed Some rearrangements in EKT-IP code.
0b51cde Checking positive definitness of OPDM for non-OO EKT computations.
6517f71 some minor fixes and prints
7bc8021 Example of efp optimization with 2-atom fragment. Does not work.
af9747f Update general docs to use PSIPATH for finding all types of user auxilliary files. Replace PATH, PYTHONPATH, and basis file path.
2a9531c Update docs for libefp
6a2c034 Merge branch 'efp2' of https://github.com/psi4/psi4 into efp2
633bacc EFP fragments read from lib/fraglib : PSIPATH : . in that order. NO MORE _L IN INPUTS!
98f3651 Remove "_L" from library efp fragments.
1aa546d fixed new format for reading EFP gradients
df869ac Get things working again after cherry-pick.
ee91b74 Hmm, I didn't remember that the efp fragments actually lived in the psi4 tree. Better document from there. And actually install them.
3b825dd Make user-specified basis sets, databases, plugins, and interfacing executables recognize PSIPATH. Need to: (a)  test mrcc (b)  modify docs (c)  remove or adjust the basis set file command in inputparser
65374d2 Bloody merge conflict
86b26ec LinK work
140630d Add autodoc-ing of EFP library fragments, including interactive molecule renderings.
a7dcce7 no_com and no_reorient added to displaced geom inputs
6aaa15a don't call efp_compute every iteration of the scf
5fe81cf added a 'be_quiet' python function that redirects output to /dev/null
8174534 Start of docs for libefp interface. Even woefully incomplete, the contents are aspirational.
99d8f7f Add torque member to EFP. Add get/set_efp_torque functions to Process::environment. Make either qm gradient or efp torque available to optking. quicktests pass except for those with qm optimizations. efp3 converges in 114 iterations.
e2c583e resolved conflicts
1187131 roa.py now grabs any and all gauge optical rotation tensors
02e63ed added option to set psi memory in CachedComputation
0c67370 small changes to computation_cache.py
24ab058 Merge branch 'efp2' of https://github.com/psi4/psi4 into efp2
56b2857 Add Andy's test case qchem2.inp/out from Psi4Plugins/efp_contractions. In contrast to earlier qchem.inp/out, the efp fragments used here are libefp library fragments in q-chem format. Indeed, this is the same input as efp2 test case qc-scfefp-sp1, only with gobs of printing so the scf-efp polarization can be debugged.
a845b1c Allow term-by-term control of QM/EFP, as Q-Chem does. qm_pol_enabled_ may need hooking up to other parts of code. Fuller and cleaner print-out of efpefp and scpefp options settings and efp and qm geometries.
aca59da compute efp nuclear contribution to fock matrix with all of the other efp multipoles
ca3ece8 small bug with induced dipoles.  also removes nuclear contribution to field of electrons
31d7b1a adds andy's field callback function to libefp_solver
a01e20e Merge branch 'efp2' of https://github.com/psi4/psi4 into efp2
a4c3069 Ugly but right-answer printing
696055e Reduced memory usage in EFPPotential recursion, mostly to make it more readable. Runs cleanly in valgrind.
3787201 Complete re-write of the Obara-Saika recursion for field integrals.
b51dc71 Annoying not to have the suppression file handy.
053006e Add Q-Chem test cases for libefp. Pure efp passes. SCF-EFP half passes.
157628d Reduced memory usage in EFPPotential recursion, mostly to make it more readable. Runs cleanly in valgrind.
443206f t pushMerge branch 'master' of github.com:psi4/psi4
ac9246e Complete re-write of the Obara-Saika recursion for field integrals.
7340bee Merge branch 'efp2' of https://github.com/psi4/psi4 into efp2
f70d962 Modified EFInts by adding angular momentum, so they can use the standard potential int recursion code.
0895393 Merge branch 'master' of github.com:psi4/psi4
bbea8d6 got printing under control for TS optimizations make Bofill the default Hessian update for TS optimizations
273181c Add option to turn off EFP polarization damping.
98288d2 Modified EFInts by adding angular momentum, so they can use the standard potential int recursion code.
1550c70 filled out the scatter function
0008235 Increased box size for EFP integral recursions.
8a9f35d Fixed buffer size problem in ElectricField, to prevent unintended memory overwrites.
0b85e75 Increased box size for EFP integral recursions.
7f051c3 Fixed buffer size problem in ElectricField, to prevent unintended memory overwrites.
d15d671 Fixed ElectricFieldInts to handle arbitrary origin properly.
19659d9 Fixed ElectricFieldInts to properly compute nuclear contributions at an arbitrary origin.
63e46aa MS: PR-ADC is make available && redundancy in block-Davidson solver is eliminated.
89b95f0 Test cases are better truncated by comments than exits.
13e7dc9 Third round of changes by jsspencer
623ee40 Second round of commits by jsspencer for Python 3 compatibility.
bb5e74b First round of changes by jsspencer for Python 3 compatibility
1d06c22 fixed atom_data
9c56899 Merge branch 'master' of github.com:psi4/psi4
df45059 Merge branch 'master' of github.com:psi4/psi4
4a0a07f Adds LMP2 code; test case to follow
52aaddb Update release notes
5e137fb More LinK work
630bcd0 Pulling LinK over
f23b166 Merge branch 'master' of github.com:psi4/psi4
10bce81 A-SAPT work
35a1397 minor changes
2281163 minor changes
6d56653 small change
49094fb Parallelism in computation_cache
4f07a2d Increment master version
5b47a4c adds case insensitive string comparisons for atom-by-atom basis specification
0e7f6ce Wraps Wavefunction::C{a|b}_subset into Python
df3d52b bullet in notes
a21559e cleans up my commits in release notes
1f2544f Modified RELEASE_NOTES
57decf7 Small options fix
758a83b Still working on sphinx vs grendel. 700 --> 200 warnings now!
f4383e6 Condense my commits into a few bullet points in RELEASE_NOTES
08af3b0 Update release notes log
fbbe175 Merge branch 'master' of github.com:psi4/psi4
139a388 De-clutter read_options of attic-ed modules. Avoid autodoc-ing options for attic-ed modules.
6675ef9 minor changes
e16deb5 Bring naming of *mp2 spin-component psivars in line with *cc.
f278804 Update tests and samples
77659c2 adds function to compute potential from field of efp fragment nuclei
9f4fc98 Fixed ElectricFieldInts to handle arbitrary origin properly.
0e5756f t pushMerge branch 'master' of github.com:psi4/psi4
82dc7e5 Fixed ElectricFieldInts to properly compute nuclear contributions at an arbitrary origin.
67abc09 Merge branch 'master' of github.com:psi4/psi4
5d7ea80 Set up efp-qm terms to run or not, as appropriate. efp1, efp2, efp3 pass.
f28de06 Rearrange directory structure for existing efp tests cases. Move into tests/libefp subdir.
798eaf7 Merge branch 'master' of https://github.com/psi4/psi4
27e6254 Slight fix to database to make the database summary work.
db14eb0 helps to zero matrices before adding to them
1f3768b x != dx
472cfb7 hooks andy's multipole integrals into scf
b8d3040 Modified EFP integrals to use the origin_ member inherited from OneBodyAOInt
00013d4 Merge branch 'master' of github.com:psi4/psi4
2695485 changes to grendel
bcaf1f8 deleted a header no longer in libefp 0.9.9
506f614 Shifting electrostatic potential integrals for PCM code into libmints factory.
bcd2491 Oops, I forgot to add default arguments to the EFP integral factory.
c6cd3a6 Added multipole potential integrals for EFP, along with IntegralFactory constructor.
fd586a5 Oops, I forgot to add default arguments to the EFP integral factory.
97adef2 trying desperately to cherry-pick efp ints
6bf15c3 Modified EFP integrals to use the origin_ member inherited from OneBodyAOInt
8e29831 Oops, I forgot to add default arguments to the EFP integral factory.
2edeb01 Merge branch 'master' of github.com:psi4/psi4
4f269ec Added multipole potential integrals for EFP, along with IntegralFactory constructor.
0c6e281 Merge
c4df63a Mods MintsHelper slightly
0219d42 merge
73d19e6 changes to grendel, still has a bug so this won't be pushed
97fbcb9 modified input file
8be810c updates efp2 branch to use libefp version 0.9.9 (libefp1 branch from githup).  tests efp1, efp2, and efp3 seem to be working (including torques in efp3)
a16823a small changes to clean up EFP::Compute().  adds more libefp calls to EFP::modify_Fock() to grab induced dipoles in addition to (static?) multipoles
1334428 Fix needing to set efp dertype first for gradients
617e076 Added new RadiiSet keyword for compatibility with pcmsolver module.
33916f9 Merge branch 'master' of github.com:psi4/psi4
6325e24 Just experimenting with CMake for plugins.
6c7b0df Merge branch 'master' of https://github.com/psi4/psi4
d1252c7 Added some documentation to PSI4 CC codes.
590d597 Added a-CCSD(T) to CC documentation.
09ca5c6 Finished moving PCM electrostatic integrals to factory.
01835df Merge branch 'pcm' of 10.0.1.11:/Users/crawdad/src/psi4
45f4e04 Merge branch 'pcm' of https://github.com/psi4/psi4
e6b4af7 Shifting electrostatic potential integrals for PCM code into libmints factory.
29bfaf5 Misc. changes. add efp3 test case properly. include printing of efp molecule. try fixing opts by comparing to pre-rebase code.
e4cede2 Leftover PsiMod --> psi4 conversions. Discard a few unnecessary header includes.
da1579a Merge branch 'master' of github.com:psi4/psi4
91a243a Fixed strange error in DPD's destructor.
319d244 pure EFP optimizations working!  though undoubtedly, I've broken standard QM optimizations for the moment.
e82508f adds a function to return the total number of efp atoms
d5f7f9e adds print function for efp atoms
d2acd9e removes option setting from common_init
b4411f0 Guess to make compile again. efp1 passes.
59f398a adds some wrappers to libefp functions: set_qm_atoms and to get the efp electrostatic contribution to the gradient.  all tutorial and mints tests cases pass (except for tu3)
313729f a few changes to support efp optimizations
40d3a28 Undo Wed and Thurs. Filter EFP out of Molecule. efp2 passes.
1dfbf19 Modification of CoordEntry to add a QM/EFP domain item. tests efp1 and efp2 pass.
419a263 Fix nuclear_repulsion_energy for fragment domains. Try out atom filter helper function. Add docstrings back to overloaded fns. efp1 and efp2 pass as well as can be expected.
f2d5d26 possible fix for extract_subset issues with new natom() function
858e346 initial updates to molecule class to handle multiple fragment types (efp, qm, etc...).  WARNING this checkin breaks the efp branch
7bac433 Now handles intco.dat the "right way" on step 2 -- reads in geom_index and grad_index so that the EFP initialization can work the same way other fragment initializations do
f1673d5 started to add E intco
9186028 More changes to the molecule constructor and geom_gradients_io.cc to move toward allowing mixed QM/EFP systems
fbbbc23 Added a newline character to one print statement
bd85c11 Cleaned up and fixed previous work (was unintentionally commenting out important code in optkinc.cc) Next step: reading and writing from binary file -- currently, it quits at step 2 because intco.dat is empty
8f0a26b Optimizer capable of taking 1 step -- currently, the torque portion of the gradient is hardwired in geom_gradients_io
2005c72 added header file necessary for size_t recognition
3fbac08 added set_options function to libefp_solver added set_options calls to run_efp and run_efp_gradient to pass efp options to efp object
18c0e2f added some print statements; hacked to make efp energy, gradient and optimize work so we can work on optimizer
7c40198 Added code to optking to access efp information -- geometry, etc.; gradient not being read in because dertype set to "NONE" despite putting "dertype first" in the input file
eb858ae Add back changes that got lost in the rebase and slight tweaks for proper running.
66eb245 Repeat commit of libefp interface that had been lost in merge commit
e26a909 Fix up scf so that it bypasses efp steps if no efp fragments present.
e831ea3 Clean up printing. Enable Compute() functionality by adding a PsiMod.get_active_efp() function. Unfortunately, this means the correct options don't get passed through. so efp1 test doesn't pass. Also, the efp object needs to be around from the start (before molecule) so added to input.py. Unfortunately, this means that normal (non-efp) calcs that test whether to do something on a get_efp() statement then break.
399e1b6 Cleaned up and working versions of efp geometry spec and libefp interface
983d2c8 Fix efp.
25510a2 Temp commit to update.
280b2b5 Let's actually capture and print the error message Ilya so kindly provides.
27e5559 Use lower case in path.
4c2bf8c Update libefp.
3ae7550 Interspersing of efp and qm fragments completed.
d6852c6 Merge branch 'master' of github.com:psi4/psi4
b8395fd fixed bug in CDJK.  mea culpa
d198818 pure efp molecules read in and fragmented correctly. print() and extrac_subsets() work.
20888c5 checkpoint. setting geometries fragment by fragment works. and no longer inverting fragments.
97bcc46 checkpoint
19e3365 Update libefp.
4c9ffeb Approaching usefulness for pure efp molecules. Expanded Molecule with non-QM enum.
9bb6b70 efp fragments are parsed and stored in Molecule. not too useable yet.
f0e45cc Libefp requires c99 support.
658a0b3 Update libefp.
d82bf0b bringing efp version of optking up to date with the optking in the main psi4 trunk.
1e56996 modified libefpsolver
44748a3 Added plugin to compute a gradient by finite differences to match analytic ones for EFP fragments (COM coordinates and torques). Added functions to libefp_solver to fetch information on fragments.
5272b61 Update libefp to the latest version.
5d92f0e Fix the build with some std libraries. See comment.
f34c32e Use proper include path for efp.h
c02b6d8 Use proper invocation of make.
8d0af0d efp branch should configure properly and not recompile all of psi any time any changes are made
f5f977e renamed libefp_solver class variables
8655e4d efp solver grabs multipole integrals
5abdadc more skeleton code for efp.  have placeholders for remaining unfinished functions
45c269d libefp configures again.
a2381cf Update libefp version.
6d1bb3a Added efp_strndup() function because strndup() is non-standard. Fixed compilation WARNINGS corresponding to faulty fprintf statements.
e835304 Document one extra step.
48705cd Missing file for compiling efp branch w/o autoreconf process.
3e2b6e7 Make sure fragment library gets copied into place. The autoreconf prohibition is because libefp needs to be installed to link to its .a file, so libefp configure needs a different --prefix than psi4, so that's added through a hack to Makefile.in.
a3d7a7a libefp now self-contained in efp branch. also, plugins now compile in the presence of madness.
3e30ca0 Add (post-automake) libefp distribution to psi4.
e6b7a43 efp exports to python - at least everythign compiles.
828b51e some changes to wavefunction to access more data through python
bc26683 Add alternate tarball for Mac. Mac users, read psi4/libefp/README-MAC to compile this branch.
5955790 Update libefp version.
e16b2a4 Added efp_strndup() function because strndup() is non-standard. Fixed compilation WARNINGS corresponding to faulty fprintf statements.
5ecb077 Adding files that move efp from a plugin to a c-side library. The code after this checkin compiles but does not do any efp-type calculation. The plugin still runs and passes its tests.
1ae6ab2 Document one extra step.
5b6061d Missing file for compiling efp branch w/o autoreconf process.
355d488 adding some options for efp development
c85b39d They're installed at compile time but explicitly adding efp fragments here.
484ea4d Make sure fragment library gets copied into place. The autoreconf prohibition is because libefp needs to be installed to link to its .a file, so libefp configure needs a different --prefix than psi4, so that's added through a hack to Makefile.in.
f9977c8 libefp now self-contained in efp branch. also, plugins now compile in the presence of madness.
20eca43 Add (post-automake) libefp distribution to psi4.
01f78ea dfcc can use less memory by storing t2 on disk
6be4fff Merge branch 'master' of github.com:psi4/psi4
e76c7cc Modified the DPD destructor, until a strange segfault can be isolated.
82f6373 slightly smaller memory requirements for dfcc
fa4447a Merge branch 'master' of https://github.com/psi4/psi4
a4aa0e0 Add sow/reap capability for frequencies by finite difference of energies (gradient findif NYI). Switch hessian and frequency functions so that the latter calls the former, then calls thermo. Return more digits in formatting CoordEntrys so that findif frequencies get the geometry they need. Do please test and report back any oddities.
0efd9ee Store frequencies in Process::environment since sow/reap procedures can't access them from Wavefunction. Someday, would rather store Hessian than frequencies.
0629c16 Add freq by energy findif test case. Consign fd-freq-gradient-large to longtests. Separate opt_tests and freq_tests targets.
443441d Refactored dpd_ to global_dpd_, to avoid potential clashes.
759d540 Updated aCC code, to handle new DPD calling conventions.
5bfff92 Merge branch 'cc'
40257a2 Merge branch 'master' of github.com:psi4/psi4
6c42869 mostly changes to grendel
3fe0b5d Merge
6375f28 Removed shared_ptrs from the DPD tracking mechanisms.  Only the DCFT code fails at this point.
6212fef alternate roa function set up
cbbf86b Establishes ROA scattering framework
8bc8262 Fixed minor bug in B-CCD(T) code introduced by new a-CCSD(T) capabilities.
3106833 More tweaks to the statics in DPD.
ad267b6 Merge branch 'master' of https://github.com/psi4/psi4
5c1bf68 lays groundwork for ROA scattering function
fd266a4 Added production-level a-CCSD(T) energies with test case.
d6f9d5e Fixed error that prevented use of non-small-large subsets in database
ec82e1c Reconcile standalone and psi4 flavors of qcdb. Update the qcdb Molecule class to reflect some of the libmints Molecule changes (de-tracking of dummy atoms not translated to qcdb).
1718031 oops...hooked onto the wrong buffer
38aed6c fixed copy-paste error in export_mints
46838a2 Merge branch 'master' of github.com:psi4/psi4
1298f96 a few tweaks to ComputationCache
7416590 more PyBuffer support, new containers in grendel, new tests in grendel, ComputationCache class in python
a11e09b adds collection of required tensors for roa
752aaaf DPD is now a class.  Members are currently public, so that the usage is most consistent with the existing standards.  Still some refactoring to do.
a038cd8 Merge branch 'master' of https://github.com/psi4/psi4
69586ff Implement string of qcdb.Molecule. This should fix chgmult problems for database with fragments. This libmints version of the string method still has problems. These should only be seen for sowreap optimizations and should be no worse than what was already in place (that is unfragmented cartesians should still be fine).
1002e61 adds atomic_displacement function and ``roa_tensor`` property
7860941 extends format_options_for_input to include array type options
97438d4 Merge branch 'master' of github.com:psi4/psi4
644a0a6 added python hook for zero basis
6cba9b1 Beginnings of automated raman optical activity
ad5ffdd small changes related to previous commit
ccead46 adds function to conventional eri fnocc codes to build 4-index eri's from 3-index integrals
20439e1 Merge branch 'master' of github.com:psi4/psi4
d7b3c68 fixed problem with PyBuffer and threads.  PyBuffer is now basically off by default (which it probably should have been to begin with
b6f2e58 merge
2e2e2cc Add Molecule function to recreate initialization string with current status
547f299 Merge branch 'master' of github.com:psi4/psi4
3f528fe fixed gcc problem.  Strange; not what I thought the problem would be
0f7b1c3 merge
b5db6cf Bringing current master into older pcm branch. Merge branch 'master' into pcm
c24ccb7 Modifications to out-of-core calls in dpd_contract444().
0a2a7f7 Really fix HTR40, now mode=sow works.
2a9e9c6 A quick fix for HTR40.
57db8e2 OO methods will not cause segfault for Hydrogen atom any more. Adding a new database of hydrogen transfer reactions, HTR40.
15dc60a changes to grendel
662b955 Went ahead and added grendel to psi.  Added tests to tests/testgrendel.  The tests require the package 'nose'; grendel itself requires at least python 2.7, as well as numpy.  I don't know how much grendel will be used, or if it will be used, but it's not doing any harm where i've put it now.  I have documentation too (besides that which is in the python files themselves), but it's pretty meager and it might be better to start from scratch documenting with the psi motif in mind.  If anyone wants it, though, I can check in the little extra tutorial-style documentation that I do have
39396a2 Merge
561009e more numpy __array_interface__, this time with Matrix
740bc7e Added the PyBuffer class that supports the numpy __array_interface__ protocol so that buffer pointers can be used by python without copying data; also, <insert complaint about not being in Lugano here>
4099049 stuff
d9ff4cc Some stuff changed as docs updated
e00238e Andy's still working on this
ccf782d Oops.
7182811 Merge branch 'master' of github.com:psi4/psi4
63410d3 More changes to cmake stuff.
4fd9b79 fixed export_mints so it compiles
1a92361 Merge branch 'master' of github.com:psi4/psi4
733a47b more python hooks for one body ints
3992e47 Merge branch 'master' of github.com:psi4/psi4
83c08f1 Added CMake functionality, including Fortran linkage detection.
f370edc Added configure-like wrapper to cmake.
e22cafe Coupled Induction added to ASAPT (fools errand, but required)
3ae50d9 Voxel A-SAPT working across the board
9d8c470 Fix for SAPT printing in monomer basis
34f15f3 Merge my docs on monomer-centered basis sets with Lori's
9c7ee67 Merge branch 'master' of github.com:psi4/psi4
61986c3 Add documentation on monomer-centered basis sets in SAPT
4d3da05 Make read_options defaults for E_CONV match what's actually happening for single points. No change in what code is actually doing. quicktests all pass.
0fbd7c5 Remove psi license from python formatting-check script.
3a2f4e3 Old typos. Add note about monomer-basis sapt and perils of zmat sapt. (Ed's monomber-basis input file works, btw)
7eb0949 Voxel A-SAPT seems to be working
7fbf280 Updates to local, etc. Check out the Matrix::doublet and Matrix::triplet routines for extreme compression of in-core algorithms
e1bb20a Merge branch 'master' of github.com:psi4/psi4
a21cb28 Merge branch 'master' of github.com:psi4/psi4
34ed3a1 Only fall back to PK method when the SCF_TYPE is DF, else error out
d425564 Fixes #77 Falls back to non-DF SCF method when basis set is unavailable
ff3f4d3 Fixes interactive Psi4 when an input file does not exist
88d9b57 Patches the python wrapping for the dimension object
706a3c2 Fixes #49
0103035 Merge branch 'master' of github.com:psi4/psi4
42ef3c1 put one electron ints back in export_mints.cc
5cd0eb4 Wrapper the Localizers
a82803e Local electrostatic sources added to A-SAPT. Frozen-core Disp fixed
fcb8eee Corrected temp matrix dimensions in matrix.back_transform() to allow for rectangular matrices..
f8b1222 Merging into recent PCM work and bugfixes. Merge branch 'master' of github.com:psi4/psi4
64ef525 Merge branch 'master' of github.com:psi4/psi4
d6d84d1 fixes bug in fnocc when t2 stored on disk
316ea5a fixes memory estimates for dfcc.  also, makes some functions virtual.
a224a15 More EKT for mp2.5
530b962 Working on EKT.
519f1e6 reduced io in diis in fnocc.  thanks rob!
52aa908 removes some functions from oeprop that aren't necessary
f3ccb82 placeholder Merge branch 'master' of github.com:psi4/psi4
7776168 Fixes MRCC interface for UHF references
bdf07ec Merge branch 'master' of github.com:psi4/psi4
00d0491 Corrected for p4util and p4const subdirs.
df0a713 enable local (t) for cim-df-cc
72863bf Merge branch 'master' of github.com:psi4/psi4
b174973 Trivial cleanup of PCM parser.
220c837 Added PCM preprocessor.
6bdb4c4 REALLY fixes cim-dfmp2 energy
e31c82c fixes cim-df-mp2 energies
befb5ed making my checkins in the "RELEASE_NOTES" more sensible
ef5795f Whoops, thread safety
e3d8f0c Minor bug fix
bb22abb Added SAPT0 analysis to ASAPT output
02e52ea Merge branch 'master' of github.com:psi4/psi4
96eeb42 ASAPT working in the uncoupled induction picture. Time to visualize some stuff!
4e8ddf7 Useful breakdown of ExchInd terms
5617563 Almost done. Little bug in Exch-Ind20,u (B<-A), need to checkpoint to roll back and go term by term
f39f192 About to get aggressive with ExchInd, let's checkpoint
593b4b0 Ind20,u working in ASAPT
63d3c23 Some improvements to DFTensor
54ff0a8 changes libqt/mat_print to fix Gprime and polarizability overflows
03193a0 Better look and feel, ready for some induction
d51f6f6 Added instructions to copy /lib/python/p4const and /lib/python/p4util when installing psi4.
8927005 A-SAPT implemented through Elst, Exch, Disp
2c51727 Merge branch 'master' of github.com:psi4/psi4
613b3bb resolves plugin issues after procutil and other pythong files moved
320b680 Merge branch 'master' of github.com:psi4/psi4
8a5c0e2 Random merge conflict? Never commit after 12 AM
52f4f1f Thresh likes to be tighter for localization
f396b4c Merge branch 'master' of github.com:psi4/psi4
92ca500 CC code can now be run with external potential from QMMM code. This commit modifies transqt2 to use the core hamiltonian and nuclear energy from wavefunction
4193806 Pipek-Mezey implemented (works the first time, very scary)
cafdafa Remove unnecessary comments about symmetry c1 and no_reorient in the SAPT tutorial, since these are set automagically
b2d2a1b Fock build in rotate.cc now takes the core hamiltonian from wavefunctino
a3f664a Core Hamiltonian is now a Wavefunction object. Wfn also provides a getter function that returns core hamiltonian from SCF
f85320e All CC tests pass meaning that CC code can now be used with external potential. Still need to make sure the Brueckner code uses the external potential for the energy
1fe99e5 BCC now updates the orbitals and the fock matrix in Wavefunction
5ea54ad Trying to figure out why Brueckner CC convergence got affected
ff8f67a Semicanonical orbitals are now taken from wavefunction in transqt2
9d90fb1 Most of the test cases pass, but not the ones with semi-canonical orbitals
b9ab71f Extra printing
75ff3c6 Frozen core is fixed in fock.cc in cc_sort
fb76448 Fock now work with ROHF referece in cc_sort, frozen core seems to have a bug
a8a9042 CC_sort now reads the Fock matrix from the Wavefunction. Works for UHF reference
8f5997c Working in fock.cc in ccsort
41eee86 Merge branch 'master' of github.com:psi4/psi4
6b2f68d Modifies printing in SCF code to make sure user is aware when density-fitting is used
e072ed4 dfcc: auxiliary basis respects PUREAM value of primary basis
1c27a39 Merge branch 'master' of ssh://github.com/psi4/psi4
67ced4e Adds interactive interface for psi4.
43f3f87 Merge branch 'master' of github.com:psi4/psi4
8a9ae1c dfcc works with cim plugin
90956d3 Moving definitions of OCC files to psifiles.h
dd3942e Move mp2 module to attic (docs are deceptive if MP2 module present but inactive)
a65c5fa Add RELEASE_NOTES in crude form
c835170 Resolves error when using the external block
fc71357 Fixes issue preventing sapt5 from working
988aa2a Resolves most warning generated by clang
25de5a8 Fix up docs to reflect new driver directory status
2c45347 Tidy up driver files and import commands
f3d5046 Improve/update docs for cbs() and attendant aliases
cbbf018 Cleaner syntax for geom opt of cbs functions. Add more examples of function intercalls. Change sherrillgroup_gold_standard to sherrill_gold_standard.
8a9d6e4 Merge branch 'master' of github.com:psi4/psi4
a18d31d L-SAPT0 Elst, Exch, Disp, Exch-Disp working
0d9baa3 added back in a couple of functions for standalone version; don't know if they're still necessary, but it makes the code compile
8068d65 Removes all references to PsiMod and replaces them with psi4
2ad343c Found a PsiMod hiding
27600cb Resolves conflict
73164ef Fixes typo in method name
a1b00b7 Restores python scripts that got nuked when I rebased/merged standalone
c9890c3 Fixes test cases to use 'psi4' not 'PsiMod'
63d5e7f Finally gets rid of all the deprecated string conversions
b071b54 Merge branch 'master' of github.com:psi4/psi4
e02237b Some L-SAPT setup
59bb675 Added Boys Localizer (thanks to Eugene) for L-SAPT idea
0a0b259 Fix autodoc scripts of psi4/include files to insert license boilerplate
d8bf054 don't be lazy, eugene
aba3272 whoops the make docs script stripped the license out of a couple of files.  make docs script needs updating i guess
c1f0ed6 doc updates
4156974 Removes compiler warnings
710b761 Cleanup compiler warnings
e2814b4 Cleanup compilers warnings
e5782d8 document scf_type CD
0fee1f8 Resolves conflicts
4538499 Reordering of added basis sets
8fd4be4 oops...brain fart
643421b a few more small changes to export_mints.cc
f43bee5 Resolves conflicts
9bb61dc Resolves conflicts
3e8ff54 Resolves conflicts
545c3eb Updated process.cc to properly handle when the environment is empty.
2cf6350 Resolves conflict
d912572 Resolves conflicts
67adc0f Resolves conflicts
c2f6921 Adds initial p4const
cc31b26 Initial reorganization of python files
bcdb89d Replaces PsiMod with psi in documentation script
dcbb937 Forgot to add one to the resolution
1aa1c07 Resolves conflicts
e3cebe7 Merge branch 'master' of github.com:psi4/psi4
f7bdf47 tweaking defaults and tests for dfcc
eacafe0 Python hooks for all available integral types in IntegralFactory()
ab3584d Resolves conflict
37f56b3 Resolves conflict
3450e1b options hack?
1b46914 stand-alone kind of working
851f518 Adds license header to include/*.h
31654cb Documented C++ compiler selection.
ac59d2c Created LICENSE file from license boilerplates.
0870fba Merge branch 'master' of github.com:psi4/psi4
ede0f2a dfcc uses 2 sets of 3-index integrals, one for Fock, one for TEIs
f0ddd8e Adds GPL2 license info to PSI4
fe4a573 Merge branch 'master' of ssh://github.com/psi4/psi4
aabf37f cmake recognizes custom python interpreter.
830bf03 Merge branch 'master' of github.com:psi4/psi4
15300da Fixed order of libraries for multipass linkers, and allowed custom BLAS specification.
f627a2b Merge branch 'master' of ssh://github.com/psi4/psi4
a8b5edd Better error message when a basis set can't be found
03ed749 Merge branch 'master' of github.com:psi4/psi4
75045e9 Fixes PSI4 to work on Ubuntu systems
f71910d Custom compile and linker flags for cmake.
6c945d8 Fixed libint cmake build.
7adce9b Merge branch 'master' of github.com:psi4/psi4
ba61498 CMake can parse some command line options, and now has some instructions.
8556104 Some cleanup
3e89d1c Removes file from CMakeLists.txt
2f2dde0 Add alias for Allen's focal point analysis. Make cbs wrapper work with mrcc. Extend cbs wrapper to five deltas.
eb53204 eliminate some redundant code
54b3a71 don't want that!
efe4471 Merge branch 'master' of github.com:psi4/psi4
a7184be scf_type cd is enabled for energies
65ca137 Merge branch 'master' of github.com:psi4/psi4
9c53d95 CMake works: Added libthce and fixed boost include path.
258dd7d Merge branch 'master' of ssh://github.com/psi4/psi4
e7e1d22 Tells the user that a cartesian hessian was read in...if indeed it was.
b0ad24c Merge branch 'master' of github.com:psi4/psi4
b652bd9 Liboptions arrays are now available to Python.
d334bc0 TDHF Dispersion working in dumb mode. Preparing for the jump to lightspeed
96eb8d2 Exciting work on Casimir-Poldar via Bukowski
447088a Merge branch 'master' of github.com:psi4/psi4
e8cf788 Restored older python detection mechanism in CMake.
9874002 Merge branch 'master' of github.com:psi4/psi4
41e9039 Cleanup in DFT-SAPT (Currently the world's shortest SAPT0 code)
56dfb6d sloppy.
3cad8d5 Exch-Disp20 working. Very PANACHE-like.
65fc93a Generalized ERI terms coded in Exch-Disp20
2cb6fee Disp20 working. Like a Corvette.
dc1e1fc Initial commit of the THCE, for DFT-SAPT use.
1f21afa Merge branch 'master' of github.com:psi4/psi4
d793e76 Exch-Ind20 working. Lightspeed.
fad2e08 Exch(1) working in S^2 and S^\infty variants
88571b4 Timer for amplitudes
eb1e225 A minor change in OCC.
3201429 Expunge references to MPI in install instructions to avoid confusing users
58859a1 Merge branch 'master' of github.com:psi4/psi4
c368602 Add an exception in DETCI
1b066be Merge branch 'master' of github.com:psi4/psi4
aef1e6a The tests for ODC methods contained incorrect energies, fixed that
051b4da Some minor chnages in OCC.
61c6dd2 Revising PDM symmetrization issue for RHF ref.
ff6866a Sorts orbitals in Molden file by energy
b7f6be5 Adds CMake target dependencies to bin
1c20db2 Adds CMake target dependencies to libs
289b448 Cleanup CMakeLists.txt
f67399d Merge branch 'master' of github.com:psi4/psi4
33aad0c Reduces memory to acceptable level for Disp30
042fe1d Back to normal
473ad58 Failed Disp30 NOs
f5c4f69 Merge branch 'master' of github.com:psi4/psi4
5ceeeff CMake handles OpenMP flags properly now.
63594b3 Adds missing deriv_wrapper
416a7fb t pushMerge branch 'master' of ssh://github.com/psi4/psi4
6b81685 Copies vrr_build.cc to objdir
a1e3187 Changed libint default A.M., for debugging.
e4b71c0 Merge branch 'master' of ssh://github.com/psi4/psi4
2177a56 Use Boost static libraries
2480da9 Small fix for libint and CMake.
4bc3479 Resolves conflict
90392a5 Reorders libint/libderiv in CMakeLists
4a3985c CMake tests for OpenMP.
416640c Merge branch 'master' of github.com:psi4/psi4
5517574 Renamed some libraries to prevent name clashes. Many new CMake features.  It almost links now, but there are still a couple of small problems with undefined references.
c775acf A minor trick for more confortable usage of libdpd.
7e5a670 Moved more unused libraries to the attic.
795f0e8 OCC gradients G_abcd*<ab|cd> contraction problem is overcomed, but the problem persists for other modules, we still need an out-of-core algorithm for libdpd contract442 function.
e833006 Merge branch 'master' of github.com:psi4/psi4
d31ab9e User can request DCFT to run DC-06 or DC-12 guess for ODC-06 and ODC-12 computations, respectively
07172ed Merge branch 'master' of github.com:psi4/psi4
0889dd5 More CMake stuff: C++11, and compiler features.
d18a3b7 Merge
c9ca36f DCFT can now read orbitals and cumulants from previous DCFT computation
c32c497 Removes Boost.Thread global variable from libmints; might be causing segfaults on some machines
c3e0d14 Merge branch 'master' of github.com:psi4/psi4
c0f92a0 Added DCFT test for analytic gradients
a630ecb Analytic gradients for ODC methods have been implemented in DCFT
218a7e6 Ed-worthy hack to save memory when un-gimping the DF integrals
757a72d Libderiv and gitversion work with cmake.
071efb1 Cleaning up valgrind
7b02978 added *.pyo files (python files generated when python is run with the -O flag) to .gitignore
67d4314 Merge branch 'master' of github.com:psi4/psi4
19b2d20 t1 and d1 diagnostics
7fd7130 Forgot to remove libraries I moved to the attic
5662cba Initial version of cmake.  Boost and libint seem to be working.
3411a60 Minor revisons for the arrays class.
cfd4776 Merge branch 'master' of github.com:psi4/psi4
830548b can use frozen mp2 nos with mrcc.  note that there is no correction included in the energies to account for truncating the space
76184e6 Merge branch 'master' of github.com:psi4/psi4
25006ee DC-06 analytic gradients can now be run with non-canonical reference. As a result gradients now work for QC algorithm
10eea5b Merge branch 'master' of github.com:psi4/psi4
2ecb51a RHF Hessians finished, hooked in, no segfaults, clean valgrind, don't work (4 of 5 objectives met)
1d9dda5 Accidentally renamed compute_gradient. Fixed it
c6c1e65 Merge branch 'master' of github.com:psi4/psi4
dbd9af1 Some work on the conjugate gradient algorithm
4f79fb7 Forgot to remove lmp2 from configure.ac
3bcc2f9 Moves unused code into the 'attic'
682f711 Merge branch 'master' of github.com:psi4/psi4
4cdc1d3 Corrected property call in test cc48.
9e4d545 Merge branch 'master' of https://github.com/psi4/psi4
9945533 Merge branch 'master' of github.com:psi4/psi4
c17871f Fixes awful memory abuse in SAPT2+3(CCD), now 5o^2v^2
71b6bba Libdpd has not out of core psrq sorting. No problem! psrq = prsq + prqs.
a6901aa Fix in DiisManager
e8048cb Merge branch 'master' of github.com:psi4/psi4
860fd3d Merge branch 'master' of sirius.chem.vt.edu:psi4
79485dd Playing with DIIS in QC DCFT
4151b3a Merge branch 'master' of github.com:psi4/psi4 into cmake
60505ec Cutty pastey error.
f551640 cleaner version of last commit
58bd284 User can now request DCFT QC algorithm with Jacobi solution of the cumulant equations
5d3e79c Merge branch 'master' of github.com:psi4/psi4
9d982a0 Merge branch 'master' of sirius.chem.vt.edu:psi4
fde8037 FNO generation uses symmetry for non-DF FNOCC
183ffff Merge branch 'master' of github.com:psi4/psi4
a0fd59b Merge branch 'master' of sirius.chem.vt.edu:psi4
65b47f6 DCFT QC algorithm now uses DIIS, which speeds it up significantly
3c95a02 DCFT QC algorithm can now be used only for orbitals with Jacobi cumulant updates
909d5bc Merge branch 'master' of https://github.com/psi4/psi4
684b729 Update samples, fix spelling mistake.
e606c01 Updating OCC.
ca2a9dd Tell the user which NO truncations are used
6b71ce0 fixes problem with mp2 plugin.  inputalt.dat still doesn't work quite right
55a9eb4 Separated rMBPT and lCCD NO approximations. Recommending NAT_ORBS_T3: TRUE NAT_ORBS_V4: TRUE NAT_ORBS_T2: FALSE
17d1d71 replace old makefiles in example plugins with up-to-date ones.  the old makefiles hardcoded the path to boost, which wasn't necessarily correct
e46a488 remove references to ccfiles.h in the example plugins
7497251 Merge branch 'master' of github.com:psi4/psi4
f0160ea Sensible addition
ed39c86 Allows deactivation of MBPT Disp while using CCD Disp
0e5ed6b SAPT(CCD) call not idempotent
4ed141c Flag to do a really stupid thing. Appropriately named I think.
3c39358 Missing #19 in S11
4855f04 Merge branch 'master' of github.com:psi4/psi4
fbaf7cf Move all DCFT densities (relaxed and unrelaxed) to a single file
626d70a Added tests for the new orbital-optimized DCFT methods
3bbfe47 More clean up in DCFT
d9e302e FNOs implemented for SAPT(CCD) (vv|vv) term. Nuke 'em Rico!
47d586f Changing the variable names in DCFT
49a1835 The QC DCFT algorithm is hacked to work with orbital-optimized methods
9c4f300 Merge branch 'master' of github.com:psi4/psi4
9d8fc31 More work on FastDF
af1cce8 Fix for PK-DFT gradients
574ea1a warns the user that saving file 32 might cause psi to fail for input files with multiple tasks
709ef1d Merge branch 'master' of github.com:psi4/psi4
fce85bb Fixed an incorrect array size that was causing segfaults. Sorry!
7d9c439 Added install target to sphinx documentation.
3378f1f Added copy of GPLv2 license.
629539c Use DOXYDIR macro consistently in Makefile.in.
d8ce61e Added install-doc target.
3691595 DESTDIR support for doxygen.
d1cfc1b Don't run doxygen install by default - just compile.
a2631b0 Merge branch 'master' of github.com:psi4/psi4
d204e5b New DCFT orbital-optimized methods now work with DIIS
9e8e210 Updated FSF address.
1b0f528 Remove shebang from pep8.py which is anyway installed without executable permissions.
549ebe7 Removed spurious executable permissions.
5a3af4e Merge branch 'master' of ssh://github.com/psi4/psi4
30633d3 Forgot a \n in the printing
69203f4 Adds Roos ANO basis sets
71a2c4f MintsHelper uses INTS_TOLERANCE keyword
29fe975 Merge branch 'master' of https://github.com/psi4/psi4
4e27b55 Merge branch 'master' of sirius.chem.vt.edu:psi4
7a89add Merge branch 'master' of https://github.com/psi4/psi4
d6b5492 This commit allows to compile psi4 using clang++ and the new C++11 standard. I had to chop a few heads to make this work. 1) Libyeti is no longer compiled. 2) Configure does no longer check for isinf() or finite(). These two    functions are required by madness. 3) The const_iterator over vector was eliminated, and the non-const version    reworked because it was not compiling.
7edc33a Merge branch 'master' of github.com:psi4/psi4
6f7d63a Removed more ambiguous calls to boost:: functions that clash with C++11.
08d084f Removed ambiguity between boost::mutex and std::mutex that arises in C++11. To make psi4 compatible with older C++ standards we use boost::mutex.
7fafb61 Forgot to add the file for orbital-optimized code
9ae0892 Two new DCFT methods were added: orbital-optimized DC-06 and DC-12 (ODC-06 and ODC-12). Right now the methods work only with simultaneous algorithm and without DIIS
43925eb Merge branch 'master' of https://github.com/psi4/psi4
726d878 Merge branch 'master' of sirius.chem.vt.edu:psi4
70bb167 modified to optking to allow user-specified "fixed" coordinates. The user can specify a final equilibrium value for an internal coordinate to reach.  For an example, see opt7 test case.
87efd5c Merge branch 'master' of https://github.com/psi4/psi4
0bbf6f1 Removes several headers that are not needed
1e15669 Now all integers are converted to strings using boost::lexical_cast. The previous code did not compile using clang++ using the c++11 standard.
77cbd2f adds usage of ints_tolerance into libmints...slight oversight before
4791f8e Fixing free/delete issue, which may cause trouble on some OS.
ad571ff removed isotope data from atom_data.cc/atom_data.h - not used anyway
1fae707 Adds remarks about ACML to INSTALL.rst
575fff8 Updates INSTALL.rst
ca821f8 fixes fnocc4 with clang
c083cca Merge branch 'master' of github.com:psi4/psi4
2c78f92 DCFT gradients can now be run with AO_BASIS = DISK
f05ce48 Forgot the CS keyword in MRCC
3b7838c Merge branch 'master' of ssh://github.com/psi4/psi4
f22d50d Possible fix for open-shell MRCC runs
c00293e Merge branch 'master' of github.com:psi4/psi4
8f2c33f Merging stuff from sirius
b6fcaa3 Fixing OCC title function that I broke last week.
659dd70 Adding a new database, A24, of interaction energies for bimolecular complexes.
8ec0cf6 Increment version for output file header.
9b8aedc Merge branch 'master' of github.com:psi4/psi4
a268a30 Super slick DF-J
2f55820 Fix tests, mostly He and df_scf_guess
6b093d0 Fixed SAD1
0751a75 Merge branch 'master' of github.com:psi4/psi4
723b81a Updated SCF and DFT docs
aab9298 LR-DF SCF gradients are broke: throw cleanly
2aa93f0 Put inelegant checks in driver to disable some cc combinations, including one that the table says should works. Rearrange that table for clarity. Alter helium test cases to work with the new scf route.
91a5ec3 Make occ scs variables match dfmp2. Disable scs(mi)-mp2 because published definition is basis-set dependent. Switch scale_ss/os in fnocc to ss/os_scale to match ccenergy and mp2 modules. Fix my effective disabling of detci.
6fb9ed0 Tweaked the Andy trick to be reentrant and work for all SCF types.
959527d Re-route docs links on master branch to github.
60ea205 Merge branch 'master' of github.com:psi4/psi4
0d271d1 Restored DFMP2 OPDM functionality.
0f7844c Merge branch 'master' of ssh://github.com/psi4/psi4
4a4d0d1 Fixes MO orbital extents property code
b23d99b Need the -f incase boost.compiled doesn't exist
f573d5c Updating the OCC tests.
0caac7f It is better to map both rms_mograd_conv and max_mograd_conv to e_conv.
73790e4 modified linear algebra routine to use more work space
54ae2b9 Merge branch 'master' of github.com:psi4/psi4
80bedec Some make up in OCC.
32eb5a3 Merge branch 'master' of github.com:psi4/psi4
67301e3 Few intermediate occ fixes. Various occ test cases still broken.
2a524de Recompute occ refs at v high convergence so they pass at normal convergence with new crit. ocepa-grad2 and omp2-grad1 still fail.
bee9316 Make CCENERGY orbital conv crit depend on e_convergence.
9ada9ba Add an additional energy_based convergence check on ccenergy iterations
67fdf17 Trap unallowed references: uhf for detci and rohf for adc. Revert if rohf is valid for adc.
4063205 Make OCC orbital conv crit default depend on e_conv value. Tighten up conv crit for freq by findif energies.
f169d67 Unfortunate oversight of integral functors. Here's the hotfix
3dda14c Merge branch 'master' of github.com:psi4/psi4
6de42a9 New threaded DirectJK object interfaced
dbe793c Minor docs edits
088f9db Merge branch 'master' of github.com:psi4/psi4
8ac2188 Polish citations section of manual
e1845f4 Enabled standard grids SG-0 and SG-1
1574e2a Rephrased a comment about the source of a formula
7b376de Minor docs edit
08fe587 Merge branch 'master' of github.com:psi4/psi4
bff5381 throw exception for o > v earlier in fno-df-cc
a54d124 Add test cases that run through available methods. Trap non-rhf sapt.
41c180b Fix test cases that broke with post-scf e_conv crit.
468ac6f Impose standardized E_CONV on all post-scf methods. Docs, too.
d46701d Correcting frozen-virtual warning in order to avoid misleading users.
57bb872 Merge branch 'master' of github.com:psi4/psi4
44b72cb Default output filename is now basename of input file plus .out; unless input file is input.dat, then it's still output.dat
e71a427 Minor changes in OCC.
3f908bd Merge branch 'master' of github.com:psi4/psi4
e0fe9d6 Merge branch 'master' of sirius.chem.vt.edu:psi4
c14063d Bumped up props3 test convergence criteria.
47e711a install_man is an obsolete make target
e562792 Merge branch 'master' of ssh://github.com/psi4/psi4
e682bca Relaxes convergence criteria for psimrcc-ccsd_t-4 test case
7700551 Reverting a commit that isn't ready. I merged the wrong branch! Sorry!
9e2e36a The bulk of Psi4 can now build in parallel. Contact Anthony Coulter if you encounter strange build problems this week.
6acd435 Same fix for CCENERGY
d9b8edc Merge branch 'master' of github.com:psi4/psi4
109983b Merge in my upped conv with Ugur's
10adbc3 Merge branch 'master' of github.com:psi4/psi4
4bd5953 Must trap <e_i|e_i>=0.0, e.g., He in minimal basis
09a4a66 Up convergence in ocepa-freq1 test
8816792 A minor change in the ocepa-freq1 test to reflect the recent change in libdiis.
67fd995 Adding a C2H2 freq test.
421f04d Probable fix for DIIS conditioning and related SCF convergence problems
50bd7ec Merge branch 'master' of github.com:psi4/psi4
9881b66 Changed linking of multiple fragments so that all fragments must be linked to one another (directly or indirectly).  Previously, all fragments were connected to ALL others.
361119e Minor changes in docs
4446cee ROHF-MP2 energy is implemented in the OCC module (frozen-core available).
483a448 Fix stagnant psi variables in df-mp2 and dh-dft.
5f7ff44 Merge branch 'master' of sirius.chem.vt.edu:psi4
adf53e2 fixes problem with out-of-core storage of t2 in fnocc
8886a8c Catch up on samples dir.
d852bec Add section on conventional mp2 so users can find something familiar amongst df-mp3 and omp2.
51db115 Remove last traces of old-style input files in plugins. Now entirely like python modules.
2819ce4 Add options to write grad/hess files (off by default) to bring these in line with molden files.
5bd6bca Make logic in freq correspond to logic in gradient (had been based on old gradient). Enable parsing of dertype in freq. Fix test failure in pywrap-alias. Add note about findif points to dertype.
b6efa0b Standardize the proc.py routines some and document best practices. Alter reference settings in adc and dcft.
a5be0f5 Adjust MP2/DFMP2 routine. Temporarily add oldmp2 to access mp2 module.
3220d12 Merge branch 'master' of ssh://github.com/psi4/psi4
3bb3475 Merge branch 'master' of github.com:psi4/psi4
1a921aa disabled a completely useless option
efc2ea0 minor update threading list CI code
3c63b7a Merge branch 'master' of ssh://github.com/psi4/psi4
4eb582c Fixes issues with frequencies for linear moleules
4828539 all fnocc codes use e_convergence
ad3320b Merge branch 'master' of github.com:psi4/psi4
ed310c7 removed an unnecessary copy
573d742 Some minor changes in documentation.
4562740 I fixed the Z-vector code that I broke while I was implementing the frozen core approximation.
6a690c5 Frozen core approximation is implemented for the stnadard methods available in the OCC module (only for energies, not gradients).
ac3df62 Adding new tests for the gradients.
a8ece1e Revised the previous change in order to avoid confusing users.
dc1cdad OCC throws an exception if user attempt to use a different REF than UHF.
35c5617 Fix up some energy run_ procedures. pywrap_all [3] still failing
dade5ce With Ugur, route mp3 and mp2.5 calls to occ module. Some tests not working at this commit.
3d9fbd4 Some adjustements in driver.py and proc.py, but still need helps from Lori.
994b581 It appears that SCF convergence criteria have changed. Updating OMP2.5 tests.
678fe99 In previous push, I forget to change the name of class to occwave. Now, done.
c10c4055 Updating the OCC module with many new features! 1) Orbital-optimized MP2.5 (OMP2.5) and its analytic gradients (RHF/UHF/ROHF/RKS/UKS supported) 2) Analytic gradients for MP2, MP3, MP2.5, and CEPA(0) with RHF and UHF references.
b73e678 Merge branch 'master' of github.com:psi4/psi4
c92a8f1 Forgot to clean out all of the DCFT_BASIS stuff in DCFT
a294532 Merge branch 'master' of sirius.chem.vt.edu:psi4
e7608c4 Make test case scf-guess-read work again by not using guess energy in convergence checks
bdffa38 Merge branch 'master' of github.com:psi4/psi4
5b66560 Small fix in DCFT manual section
3adb53a Merge branch 'master' of sirius.chem.vt.edu:psi4
6020265 Add DFT frequency test
d218afd Merge branch 'master' of github.com:psi4/psi4
a3997e2 Merge branch 'master' of ssh://github.com/psi4/psi4
81bf43c Fixes MO Fock writing in libtrans (SO basis was being saved)
126892a Merge branch 'master' of github.com:psi4/psi4
4d71b24 Merge branch 'master' of sirius.chem.vt.edu:psi4
55386b1 Adds a DCFT section to the manual and updates the comments for the DCFT keywords
c5ac7e7 Fixed a bug in the Stratmann nuclear weighting scheme
dba58b1 Added the --with-profiling flag to the configure script; at present it supports gprof only
74216b5 [In a test case failure] if two numbers don't match to n decimal places, print n+1 decimal places of each.
e33a860 Numerical grids initial commit; this does not break any tests that aren't already broken.
1d1b2eb Merge branch 'master' of github.com:psi4/psi4
da2c47a Changed the location of the energy computation in SCF.
910cc5b Separate ascii file names for db(), cbs(), and db(cbs()) so can get a molden file (and other files later) for each individual calc.
5982584 Update the glossary with some fnocc, occ, sapt variables. Improve visibility of the interfaces.
6592739 Integrate fnocc and occ modules into cbs() wrapper
215b11c Merge branch 'master' of sirius.chem.vt.edu:psi4
ddfc539 made a dfcc function virtual
39fd1c5 last one i hope
01c5b0d one more spot
f4eea5c unset some psivariables that shouldn't have been touched
b40d2b2 Fix compilation problem on Mac related to new ascii files system
752871d Make DFMP2 module psi variables match MP2 module, analogous to scf and df-mp2, fix cbs() wrapper accordingly, update samples
20cd50a Change convergence keywords to work with Andy's SCF mods
21ce43c Merge branch 'master' of sirius.chem.vt.edu:psi4
1c272be Fix c1 warnings for fnocc, add back py-side assembly of mp2.5
1270d04 Remove userman and installation directories, as their updated contents are available elsewhere
4fe8228 Remove intco warnings, fix up explicit and dft gradient tables
9349355 Remove efp plugin (deprecated even on the efp branch)
47ff221 Remove some extra #include files from occ
747cff9 Expand and contract quicktests list
0406886 Updated DCFT test convergence criteria, after SCF criteria were updated.
c12430c Merge branch 'master' of sirius.chem.vt.edu:psi4
c235392 finish moving to new system to handle text archive files
74bcf72 Merge branch 'master' of sirius.chem.vt.edu:psi4
108ab13 Temporarily disabled DFMP2 NO code, until I can get a good version of valgrind to check it.
cf82120 More work on naming of ASCII files like the molden file
402db37 Added a missing command in the input parser for the computations with external potential
042e348 Change intco.dat filename to output filename . molecule name . intco to avoid conflicts when multiple jobs running in same directory
4f6d971 Fix up docs for beta4. Add manual links in energy() table and check first four chapters of manual for up-to-date-ness.
270c76d Merge branch 'master' of github.com:psi4/psi4
9bb897b Adding new function get_outfile_prefix() to return output filename minus trailing .dat/.out; will use for writing archival files and intco
9bf21cb Adds a placeholder for DCFT manual section
815b1eb Initialized a non-static member in-class. Copy-paste is a bad habit
8a87ef1 Merge branch 'master' of github.com:psi4/psi4
20c74ed Most of RHF Hessian Reponse Coded
a7784e4 Updated PSI4 citation in the manual
d7f6ece Cleans up dcft_compute.cc
96e2c7f Clean up of the DCFT output and code
e7303f9 tossed in some more pragmas
a64787e made some functions virtual
64e0ae0 Tweaks to docs and update psifiles/samples
82adf9b Alter sapt disp22 ccd label
cbdd764 small copy change
b1cf463 no more cepa.rst
7e6b027 absorb cepa docs in fnocc
093a61b Tests now build in parallel
681870e simpler version of my last dfccsd(t) commit
6a7f38b Merge branch 'master' of sirius.chem.vt.edu:psi4
58d8d50 Add missing molden.rst file and tweak name of dvipng package in documentation.rst
4cd9c94 RSE42 database has been updated.
29c97d1 Merge branch 'master' of github.com:psi4/psi4
7ff0f41 Merge branch 'master' of github.com:psi4/psi4
52c6556 df (t) accounts for nonzero Fia
7491cc8 Merge branch 'master' of github.com:psi4/psi4
20a6a2a Expands potential second derivs to 9 cases
6a3c7b8 Skeleton-core Hessians (maybe) implemented
80d8952 Merge branch 'master' of github.com:psi4/psi4
610bd30 fixes doubles-only cepa and removes a pointless copy
f42b92d Comments out potential 2nd deriv debugging statements
36f3944 Removes previous debug printing
932a444 Debugging potentials
f3a4d84 Changed test strictness to reflect default SCF convergence criteria.
18457c5 Significant SCF changes.  Density convergence criterion is now the RMS orbital gradient, so a few of the default criteria changed as a result.  Direct SCF now starts with a DF guess.
25843b1 Merge branch 'master' of github.com:psi4/psi4
640530a Prevents code from going down for non-symmetric monomers
ca90a2c This one too
fad400c -O3 was confused for some reason
c681e55 Updated SAPT3 Test to add CCD
9a46530 Merge branch 'master' of github.com:psi4/psi4
5f83b57 Probable fix for (T) in SAPT(CCD)
020ab25 Merge branch 'master' of github.com:psi4/psi4
02a7678 Renamed Psimod.reference_wavefunction to Psimod.wavefunction
d83d41b Merge branch 'master' of github.com:psi4/psi4
68ed0af More work. NO-(T) looks closer, but not quite
e55d6e5 (T) working. On to NOs
b2a6c2f First port of SAPT(CCD). CCD and (S) working, (T) broke still. Some serious mickey mouse in there.
bd65d85 small changes to fnocc
670a505 Merge branch 'master' of sirius.chem.vt.edu:psi4
bc1ba76 forgot to check in a makefile
2e00696 Merge branch 'master' of sirius.chem.vt.edu:psi4
f523785 Add docs on Molden writer
243532b removed cepa module since it was incorporated in fnocc
dd7b2de absorbing cepa module into fnocc module
8feb171 Merge branch 'master' of sirius.chem.vt.edu:psi4
f84696e DFMP2 now computes natural orbitals (with symmetry) and the OPDM, and has a wrapper to property().  Other density matrices are properly labelled now.
1449e59 tiny change to fnocc diis
6ad3269 being a good developer
db514c5 pointless comments removed
6acfdee Merge branch 'master' of github.com:psi4/psi4
ba1d7a1 enabled low-memory (t) for dfcc.  removed redundant code
11b45db Merge branch 'master' of github.com:psi4/psi4
4cd090d Merge branch 'master' of sirius.chem.vt.edu:psi4
2118070 Another unitialized bug (valgrind your codes everyone)
b51ee43 Fixed uninitialized variable in copy constructor
b57af71 Fixed a boost linker error
0d94bbb Running "make clean" used to blow away boost; running "make" again afterwards would not rebuild boost. Fixed that.
bea3515 call thermo module from within frequency().  modifies some output formatting in thermo.  replaces throw in thermo with warning that not all frequencies are computed and return.
80f9713 Minor changes in OCC
960de6f add changes to support frozen internal coordinate input in QChem
61ab186 Take III
018da20 Oops, sorry.
807c9a0 See previous comment.
593c4ff Fixed preprocesor handling of comments
5d6db46 Merge branch 'master' of github.com:psi4/psi4
306b689 Oops.
603f3aa Allow COM fixing from Python side. Removed bad code relating to COM and reorientation from molecule.
38b8d51 fixes pywrap-alias test i just broke
5284a7c updates detci to catch detci-mp
2847891 finishes integrating fnocc module
4d513fa modifies test pywrap-opt-sowreap to be compatible with fnocc
288cc45 With Eugene, re-routing some mp aliases.
5f5a5ee small doc changes
4ade60d Fix some make doc errors. All quicktests pass except pywrap-all.
7944197 Merge branch 'master' of https://github.com/psi4/psi4
dd64988 Clarify memory spec docs. Samples update.
4263df6 set current energy correctly for fno-mpn
4a90a7b enables several calls to the fnocc module
62a7768 whoops, i broke a table
60ad995 Merge branch 'master' of https://github.com/psi4/psi4
b145a38 Merge branch 'master' of github.com:psi4/psi4
91e506b Merge branch 'master' of sirius.chem.vt.edu:psi4
47a0754 added df-ccsd(t)
0565457 Merge branch 'master' of https://github.com/psi4/psi4
3d9b182 Fix libint/libderiv recompile instructions.
81efed6 Merge branch 'master' of github.com:psi4/psi4
a49e129 Added check for clock_gettime, needed by the new Boost library.
a5a73a1 Missing iostream header. NOTE: PSI4 should not print to stdout ever.
6edaf29 Missing iomanip header
451b8fc Merge branch 'master' of github.com:psi4/psi4
fa7b0e0 Add new features from Euguene to capabilities table
a2dd9c4 Merge branch 'master' of github.com:psi4/psi4
6c23e39 Error message is now printed if the molecule changes point group during optimization.
5902b3b Need to up convergence to avoid a poorly converged SCF in test 7 of pywrap_all
ea5667e Merge branch 'master' of github.com:psi4/psi4
0e01d03 Merge branch 'master' of sirius.chem.vt.edu:psi4
5559966 fix frozen core for heavier elements
53aded6 rename module qci as fnocc
431a3db cleaning up
6b7ec4b Merge branch 'master' of github.com:psi4/psi4
827d878 Changed the Cartesian rearranging of orbitals.
72b2b91 Merge branch 'master' of github.com:psi4/psi4
08212f0 Merge branch 'master' of sirius.chem.vt.edu:psi4
e699c2b Boost upgraded to 1.53.
6523886 Merge branch 'master' of github.com:psi4/psi4
dbe7a7c Added functionality to correctly deal with Ghost atoms with the dftd3 program
5b600e5 Merge branch 'master' of github.com:psi4/psi4
900153d Removed TwoBodyElectronInt Schwarz sieve, added flag to disable precomputation of shell-pair data
4b16b2f Removes warning from Molecule::set_has_zmatrix
5932270 Merge branch 'master' of github.com:psi4/psi4
f20ca75 Fix to have existing DFT grids/orientation work with CP
887609e Adds printing to the compare_matrices
e992b7c Merge branch 'master' of sirius.chem.vt.edu:psi4
33598f0 Intermediate changes to JK
df06e2b Merge branch 'master' of ssh://github.com/psi4/psi4
1ae29d2 MPI wrapper is back; disables Madness
6567501 Merge branch 'master' of github.com:psi4/psi4
e3695ee Added Molecule::true_atomic_charge
e601946 Merge branch 'master' of sirius.chem.vt.edu:psi4
04a944d pushes qci/cc/mp4 wavefunction to process::environment
b074eb9 Merge branch 'master' of sirius.chem.vt.edu:psi4
3ed6c79 updated samples.
b46dca6 Change comments in FROZEN block
0501e95 Merge branch 'master' of sirius.chem.vt.edu:psi4
ed59270 Updated samples.
9d34562 Trying to track down plugin issue.
11a0f78 Merge branch 'master' of sirius.chem.vt.edu:psi4
349432c finished standardizing filenames in psifiles.
14dfd78 Merge branch 'master' of sirius.chem.vt.edu:psi4
d071404 Merge branch 'master' of github.com:psi4/psi4
f64e1fc Check in test case of reading MO's for a subsequent computation
851b72a Added test case and docs, to demonstrate patching glycine to alanine.
60382f6 Merge branch 'master' of sirius.chem.vt.edu:psi4
342ce7c Merge branch 'master' of sirius.chem.vt.edu:psi4
3119488 Merge branch 'master' of sirius.chem.vt.edu:psi4
0f468d0 Fixed bug that prevented Zmatrices being used in SAPT.
3bcad1a Threaded, sieved, DirectJKGrad object finished.
468ccb7 Debug info for potential 2nd derivs.
40d086d add g2 to energy table
c354c5f psifile fix
1535bc7 restore one of the sapt file numbers
c404e9c increased maximum file no. to 500.  cleaned up overlapping file numbers - except for a handful of sapt-related ones.  some are hard-coded into proc.py
c529c1c qci2 = g2 test case
ef8ccf5 enables gaussian-2 computations
1c73c42 warning about socc
72f1380 added qcisd(t) test
be57b5d added qcisd(t) test
b37ff2f actually added qcisd(t) module.  for real this time.
9ea5c2d added qcisd(t) module
4ed1ea5 PK integrals throw, unless the D matrix is totally symmetric.
cf5b4c1 Merge branch 'master' of sirius.chem.vt.edu:psi4
5190074 Added 6-311G* basis for Cr and Ni atoms.
a1be19e Merge branch 'master' of sirius.chem.vt.edu:psi4
6b94d5f INF-SAPT0 Work
42aee36 fixed bug affecting backsteps
69d5baf INF-SAPT0 code complete pending PBD. I'm back!
3ffb564 And now two-step DCFT works for a H atom! What a day!
23c946d Merge branch 'master' of sirius.chem.vt.edu:psi4
c450047 DCFT now converges for the H atom. YESgit diff!
6696ad4 updated to run with QChem
a04486f Clarify SCF default ERI algorithm. Update samples.
0916fbb Replaced large 'else if' blocks that caused error on some compilers (intel) and systems with associative map
babf405 Minor modifications that help optking compile in QChem.
2e0bd5d Merge branch 'master' of sirius.chem.vt.edu:psi4
58b22c3 Added additional internal coordinate displacement and back-transformation in frag_disp to ensure that the values of frozen coordinates don't change at all.
91f84c8 Merge branch 'master' of sirius.chem.vt.edu:psi4
2ddaf1f Added feature: optking can now be used to generate coordinates for a linesearch along the internal coordinate gradient.  It simply spits out the geometries though (so can be done in parallel).  The linesearch itself is not automated.
47e55d6 Added new feature: user specification of frozen coordinates in input file.  See opt6 test case for demonstration.
7a03c01 Merge branch 'master' of sirius.chem.vt.edu:psi4
e107be4 Merge branch 'master' of sirius.chem.vt.edu:psi4
99f79e1 dx_write.cc was added.  This is used to write dx files.
f879f13 Merge branch 'master' of sirius.chem.vt.edu:psi4
c7dd3e9 Add acml compiling instructions to INSTALL. Fix formatting in manual.
0b5078a Merge branch 'master' of sirius.chem.vt.edu:psi4
900d9ed changed to match sirius master (minor manual merge)
86da6f5 Now, adding a new database called RSE for radical stabilization energies.
878f602 A small bug in OCEPA gradient has been fixed.
7b001ee CEPA0 (Linearized CCD) can be called as an energy method, now.
f25af94 Setting up NSO basis in DCFT
3e8e027 Merge branch 'master' of sirius.chem.vt.edu:psi4
40fa7c6 DCFT-06 is now DC-06, DCFT-06X is now DC-12
275f6ed OCC codes are accepting the ROHF initial guess now.
5f094be Fixes printing of MO rotation degree
b754492 Modifies mcscf to take a double for MO rotations
4df4757 Merge branch 'master' of sirius.chem.vt.edu:psi4
2eaff11 Merge branch 'master' of sirius.chem.vt.edu:psi4
8f5d424 Merge branch 'master' of sirius.chem.vt.edu:psi4
c749d21 Exch-Disp coded. SCF debug time
0006e4b Merge branch 'master' of sirius.chem.vt.edu:psi4
e461d26 Fixed read_options.cc that I have just broken.
d8e375f A damping factor introduced in orbital response equations, as suggested by Rendell et al. (JCP, vol. 87, pp. 5976, 1987).
4473db7 Closer
f1b8002 Bazinga! 12:12:12 AM 12/12/12
23dd1b7 Merge branch 'master' of sirius.chem.vt.edu:psi4
dc64de2 Merging local into master. Merge branch 'master' of sirius.chem.vt.edu:psi4
c8bdf4d Merge branch 'master' of sirius.chem.vt.edu:psi4
32c46a1 Push of DFT-SAPT (ignore that exchange term, I'll fix it)
3ab2612 Ind works
5f5b67d Small fix to make JK faster for symmetric K in general L/R environments
f7fedd4 DFT-SAPT integration
41b4e2e Updates document_physconst.pl to handle new physical constant naming
e027b07 Initial DFT-SAPT skeleton
b9cab8b Renames all physical constants to have the pc_ prefix
fb74457 DCFT: Put back the if statement
c2ff111 DCFT: if exact tau doesn't converge, compute it non-iteratively
ce0cf15 Merge branch 'master' of sirius.chem.vt.edu:psi4
985a86d Updated DCFT helper, so it uses the correct SCF procedure.
b46861b Minor changes in OCC file.
b02262f Fixed moinfo function that I broke, and added open-shell test cases for OCC.
fc1cce3 Merge from previous commits. Merge branch 'master' of sirius.chem.vt.edu:psi4
4e36f97 Merge branch 'master' of sirius.chem.vt.edu:psi4
fc4addd A minor change in OCC.
6d83f1f Merge branch 'master' of https://github.com/psi4/psi4
5df3cda Changed the order spaces are added in libtrans, to be consistent with the CC codes.  This doesn't change the API, or any codes that use strings to describe the spaces.
cf1caa4 Minor changes in OCC.
91455fb Minor changes in OCC.
ee1f204 Merge branch 'master' of sirius.chem.vt.edu:psi4
01b6f65 A minor change in OCC.
d61e35d Merge branch 'eff_grad'
3ae7e8b Cleaned up DCFT gradient code
d14332a DCFT does not need to recompute VVVV density every iteration of the response equation
2bbd683 Merge branch 'master' of sirius.chem.vt.edu:psi4
53d1431 Merge branch 'master' of sirius.chem.vt.edu:psi4
9abe781 wavefunction plugin compiles again and misc. sorry, long recompile.
75ab685 Merge branch 'master' of sirius.chem.vt.edu:psi4
96741d5 Starting to bypass libdpd for some cases.
b7bb2a3 Merge branch 'master' of sirius.chem.vt.edu:psi4
424af49 A minor change in OCC to fix previously unused Qt-Pitzer mapping arrays.
2d4ea13 More out of core for OMP2.
fe53306 An out of core algorithm was written for RHF OMP2 in order to overcome memory problems arising from dpd_contract442.
cb876d7 Make docs compile again.
a058bcd Merge branch 'master' of sirius.chem.vt.edu:psi4
ef2e655 Fixed compilation error caused by dx_write.cc/dx_read.cc. libint/libderiv now compile first.
1ff805f Git merge
c9110db Adds untested potential 2nd deriv integrals
65f9791 Fixes failing Boost Python test
6632351 Miscalculation on needed memory
61d9d5a Finishing up the 2nd derivs
0454827 gradients work again
bb4fdaa clean up
9b3f7df Adds new reordering code to eribase.cc
2e9d97e Working on 2nd derivs
3239c55 Working on 2nd derivs
760d3cd Working on ERI 2nd derivs
03dc1e8 Working on 2nd derivs
8e81a94 Limbo of 2nd derivatives
a6d0dc6 ERI derivative's added to fill_primitive_data
925feb7 Removes ShellPair code from compute_quartet
17e1eea ShellPair filler code moved into static function
52c622b Merge branch 'master' of sirius.chem.vt.edu:psi4
ea1876a Minor changes in OCC
2bc8f10 Some changes in OCC.
9b2cb9f Merge branch 'master' of sirius.chem.vt.edu:psi4
c46a252 Added functionality to symmetrize a molecule to the nearest (Abelian) point group, with Python bindings.
d9dd2bd Merge branch 'master' of sirius.chem.vt.edu:psi4
e25e3c8 The problem arising from libdiis is fixed.
7016466 Merge branch 'master' of sirius.chem.vt.edu:psi4
82f7280 Here is the next change to dx_write.cc, dx_read.cc and the makefile.in
be9761f Removing my configure files of the previous push.
8a8bc38 OMP2, OMP3, and OCEPA modules are merged under name of OCC.
bf82041 Merge branch 'master' of sirius.chem.vt.edu:psi4
bca2ccb dx_write.cc and dx_read.cc are used with ONETEP to create dx files.
e9b3796 Gitversion fixed, so it doesn't cause problems when used from a tarball.
978bac7 Small fix to brokensymmetry, so it works with DFT.
99f7fa4 Merge branch 'master' of sirius.chem.vt.edu:psi4
08e441d Working to shift CC codes to use wavefunction class.
48457fc Merge branch 'master' of sirius.chem.vt.edu:psi4
a3a57d7 Added d2diag.cc to ccenergy Makefile.in.
1e9e18e Minor, but important, changes in omp2, omp3, and ocepa.
43f4b2f Git told me to.
89f0aa4 A Newton-Raphson algorithm implemented. Orbital response equations are solved iteratively with preconditioned conjugate gradient method. Now, we have much faster OMP2, OMP3, and OCEPA than beta3.
9294a3a Git told me to
bf02703 Minor changes in ocepa.
07cf78b OCEPA code can perform cepa0 computations with wfn_type cepa option. I have implement diis for cepa0 using libdiis. Additionally, some changes in omp2 and omp3.
bf7ead2 More efficient integral transfromations for omp2, omp3, and ocepa.
2a86d51 Merge branch 'master' of sirius.chem.vt.edu:psi4
161bc68 For lack of a single-line comment, the psifile id was lost. For lack of a psifile id, the py translation was lost. For lack of a py translation, the test case was lost.
10fa494 update b97-d tests
6ebd3da Merge branch 'master' of sirius.chem.vt.edu:psi4
a6df4b4 fixes parameter in B97-D
d49f9bd Update file and test origin switch
7f1e0cf DIIS algorithm is revised for OMP2, OMP3, and OCEPA. Additionally, some minor changes in read_options.cc and ompn.rst.
5ea57c4 Added d2diag to the makefile, to get rid of link error.
3158d0d Remove test lines and add back an unverified database.
4260efa Merge branch 'master' of sirius.chem.vt.edu:psi4
3e43826 Give INSTALL file reST extension and it will display nicely on github.
a4865e0 Fix ocepa documentation
09cbd93 Added Coupled Cluster D2 Diagnostic.
014dc95 Branch merge
6be1fcd fix readme formatting
816e2a4 README for github
a1209c0 Minor changes in ompn.rst.
a9295e0 Adding a new module, orbital-optimized cepa (ocepa)."
4f996ac Some mofifications in vaious files in order to add a new module.
3028660 Tidy up capabilities table
40f1b28 test sirius commit
5c1c0da github test commit as collaborator
a9b7e44 github test commit
ed30daa Merge branch 'master' of sirius.chem.vt.edu:psi4
701648a tighten convergence so tests pass
4c477b1 user-defined basis sets in input files should be able to have spaces like [ my-sto-3g ]
5964dea Update version number
c7fe89f Merge branch 'master' of sirius.chem.vt.edu:psi4
62ef9fc clarify comment
fed3ab9 Merge branch 'master' of sirius.chem.vt.edu:psi4
5ddb96c OMP2 and OMP3 can be used with RKS/UKS now.
c083347 Minor changes in OMP3.
acbad15 Merge branch 'master' of sirius.chem.vt.edu:psi4
7d7f2f0 A minor change in introduction.rst
25f26f4 grab some objects from the reference
b947af2 Merge branch 'master' of sirius.chem.vt.edu:psi4
1aa873b better (ab|ci) and (ab|cd) sorts
9106c87 Forgot to delete some code in the previous commit
8a1470e Adds git branch name to version information printed in output file.
ed8aef2 Git told me to.
da73917 Tweaks to ERI fundamental to use some precomputed values
f8a67fc Minor changes in driver.py
da203b0 Merge branch 'master' of sirius.chem.vt.edu:psi4
3a450da Working on .dx read/write code for ONETEP interface.
34c0005 Deleting ccfiles in OMP2 file
3d98aa4 OMP2 is added to gradients table in driver.py.
eb9b620 A minor change in OMP2.
e8bb784 Analytical gradients were implemented for the OMP2 code.
2dac3cf arg! missed one
25a3022 exports some os and ss correlation energies as psivariables
c43b018 better (ac|bd) direct algorithm
4a9e69b Merge branch 'master' of sirius.chem.vt.edu:psi4
7d86c83 minor changes so cepa plays nicely with cim and p2rdm
7a05abd Git told me to commit this merge
2e9dd6a added comments with psivariables no longer explicitly in c-side code to trick the autodocs
2b2bd1b Git told me to.
c802967 Changes BasisSet + BasisSet to BasisSet::add(...)
71c00b7 forgot one!
147f938 Merge branch 'master' of sirius.chem.vt.edu:psi4
d291ff0 update dcft tests
43f09fa only properties for certain cepa types
68623b3 Merge branch 'master' of sirius.chem.vt.edu:psi4
4664ac8 Merge branch 'master' of sirius.chem.vt.edu:psi4
eea0f04 cepa one-electron properties are now done py-side with through oeprop()
b9efb27 minor
c862e87 New check for dummy atoms, which works if multiple fragments are present.
268b0cf Opt5 test case now uses dummy atoms, for testing purposes.  Basis sets copied correctly when converting zmatrix to cartesians.
e28c6de Added check to make sure that the C_AO_ matrices in VBase have the correct dimensions.  This fixes a problem that happears when from one call to the next the number of alpha/beta electrons changes.
c542e9f Updated warnings about zmatrices with dummy atoms.
295d5b0 Zmatrices are converted to Cartesians during optimization, if dummy atoms are used.
04d2925 Merge branch 'master' of sirius.chem.vt.edu:psi4
88f74ce Merge branch 'master' of sirius.chem.vt.edu:psi4
c9a0a96 Removed py-side check on reference type for DFMP2.
4adc136 Merge branch 'master' of sirius.chem.vt.edu:psi4
1e5518c class CoupledPair derives from Wavefunction.  I have problems setting the wavefunction in process::environment, so that is commented out for now.
2d3c385 Last beta3 check-in by LAB. Enable one (confirmed) version of dsd-blyp.
b060cbb Try to make the CONV-MP2/DF-MP2 situation a little clearer in documentation. More optimization warnings.
c6f88eb Merge branch 'master' of sirius.chem.vt.edu:psi4
f3da584 changes to coupledpair class so p2rdm code can derive from it
c2a380c Merge branch 'master' of sirius.chem.vt.edu:psi4
a496e41 This makes dcft5 test faster
75e618e Merge branch 'master' of sirius.chem.vt.edu:psi4
e61fe33 Fix scf example in plugin template. Remove unverified database.
39bacb4 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
5bce8f3 PK bug Brandon found was from a out-of-bounds access to an array
c890b13 Merge branch 'master' of sirius.chem.vt.edu:psi4
2009694 Fix out-of-date plugin example scf usage. Standardize psi variable names in dcft.
62a0a87 removed final reference to ccfiles.h
5c1525d added placeholders for intco.dat and file11
55b9ee0 Incorporated all file definitions from ccfiles.h into psifiles.h.  Removed all references to ccfiles.h in source.
61df71a Merge branch 'master' of sirius.chem.vt.edu:psi4
2298b19 Cutty pasty fail.
6a5beac Merge branch 'master' of sirius.chem.vt.edu:psi4
8933ff8 remove unnecessary mention of dual basis for saved HF orbitals
da94dd3 Merge branch 'master' of sirius.chem.vt.edu:psi4
b483d5a Added -D1 dispersion correction for PBE, BLYP, B3LYP and BP86.
6a6ab45 Merge branch 'master' of sirius.chem.vt.edu:psi4
bfcd5f5 SCF densities identify themselves now.
34c8f08 Faster out-of-core code.
63d5987 Merge branch 'master' of sirius.chem.vt.edu:psi4
a47f82f New DCFT method can now be run with quadratically convergent algorithm using the old algorithm's Hessian
f734e1f Fixed a bug in compute_D() that shows up when one feeds nontotally symmetric densities to JK.
6640f32 Merge branch 'master' of sirius.chem.vt.edu:psi4
f563184 Added new backtransformation plugin, to test density matrices.
252ee06 Merge branch 'master' of sirius.chem.vt.edu:psi4
0f55718 Move brokensymmetry helper to scf_helper. Not much tested.
efdea38 Convert tu1 and tu2 from pl-test to py-test. Now pass with new algorithm defaults.
c37d3f0 A printing that looked like overflow was from printing unsigned type as signed.
ea2c2c2 What's going on?
d79f878 Make df the default scf algorithm for hf, dft, dfmp2, and sapt. Update tests accordingly.
2ffe0a0 Make df-mp2 algorithm the default by routing 'mp2' calls to a helper function that relays to run_dfmp2* unless mp2_type == conv. Disable DFMP2 for open-shell.
fba86fd Merge Ugur's OMP2 and OMP3 manual pages into one.
58bdff4 Make scf convergence criteria job-type and HF/post-HF -type dependent. Make only non-DH functionals available with analytic gradient.
266823a Fix test cases to cope with new scf convergence criteria.
8333005 Switch all post-HF run-routines over to calling scf_helper, rather than run_scf, which be just a wrapper for SCF method calls. Open to objections.
09d49fe Improve formatting of print_in_input_format(). Now each geometry optimization pass prints angstrom cartesians and input_format. Add intco warning to optking docs. Increase geom_maxiter.
7186a38 Update samples
8b26f5d Revise system of SCF psi variables to take double-hybrids into account. Add psi variables for MRCC and CEPA modules. Handle OEProp variables in the modules better for SCF, CEPA, and CC; the last still needs attention.
1868c2d Fix up tests for documentation.
c4b22da Fix up documentation, adding dft-d3, autodoc-ing dispersion, few updates to scf and dft.
d76af54 Interface between psi4 and Grimme's dftd3 program for -D3 energies and gradients.
a93a0ef Add dftd3 tests and set up Makefile to only run them or mrcc tests if those executables available in path.
fab72b9 Fix bug for DAS dispersion correction when system has dummy atoms.
460fdf6 pep8ify functional.py
de79ef0 Modifies Makefiles to properly handle dependencies with make clean automatically
3a0cb1e Modifies Makefiles to properly handle dependencies with make clean automatically
202fa27 Flushes out more of the Wavefunction interface
64ef42f Flushes out Wavefunction
272cbfe Added changes to allow Psi4 to run on 32-bit machine
9c1c6f5 Minor changes in read_options.cc
3410c34 Some new references were added to bibliography.rst
d15677e Removes all reference to PKIntegral (2)
7ff2857 Removes all reference to PKIntegral
0871ea5 Documentations were prepared for OMP2 and OMP3. Additionally, some minor changes in OMP2 and OMP3.
79875c5 Minor changes in OMP2 and OMP3.
78a2fda Previously we have only UHF reference for OMP2 and OMP3. Now, RHF reference was implemented for both methods. Additionally, both codes were threaded and some new test caes were added.
2d6e26a Ok, for real this time.
b7add9e Merge branch 'master' of sirius.chem.vt.edu:psi4
56a0460 Changed default DFT grid to (75,302) from (99,302)
f25595e Fixes MoldenWriter to work with Jmol.
d598608 Updated samples
f9f03b6 Fixed bug in MO writer, which caused problems when linear dependencies were present.  Closes ticket 260.
959bb85 Merge of branch 'master' from sirius
970b143 Fixes detection of OpenMP flags
dd2dd34 Added CEPA0 as a separate functional in DCFT for convenience
77fbe13 Introduces functionals in DCFT
4ace603 thermo: initializes variables to 0; caused problems with -O2 without -g
83d249a Added docs for diatomic functions.
a61e1ba Merge branch 'master' of sirius.chem.vt.edu:psi4
c205e45 New code, with test case, to compute spectroscopic constants for diatomics.
2f7da14 Communicator::World pointer needed to be changed to WorldComm
8c83516 Merge branch 'master' of sirius.chem.vt.edu:psi4
508303b Added electrostatic potentials at nuclei to oeprop.  Mints3 test now checks these, and the higher-order multipole moments.
84c9fc8 adding bypass to convergence check
a4136b3 Added a keyword to bypass convergence check in SCF
4fb592c Merge branch 'master' of sirius.chem.vt.edu:psi4
8406b10 modified ccsort for local methods
dbb9924 Whoops, forgot rename a variable.
8f3d886 Brings over threaded_storage object from pmints branch.
ba42785 Merge branch 'master' of sirius.chem.vt.edu:psi4
6e2e73b Added new DFT test, to make sure that the ERI and ERF integral algorithms in libfock work.
b099c8e Implemented ERI and ERF integrals in libFock for PK (out of core) and for Disk based calcs.  Libfock is now used for all HF/KS types, apart from direct, which needs some work.
e320e0e Forgot a function
e77ea57 Merge branch 'master' of sirius.chem.vt.edu:psi4
4305934 Adds remaining two-electron integral helpers to MintsHelper
7723300 Merge branch 'master' of sirius.chem.vt.edu:psi4
23dfb98 Fix up make install.
5ffcf4f Merge branch 'master' of sirius.chem.vt.edu:psi4
d6bf549 Update samples directory.
32e7586 Merge branch 'master' of sirius.chem.vt.edu:psi4
064c52b Added broken symmetry helper to scf, with documentation.
25770a3 Merge branch 'master' of sirius.chem.vt.edu:psi4
c4c44dc Add docs to explain what replaces init_matrix
6118cab Allow DETCI to handle more than 2 billion dets
5cefbcd New database-making script that is self-contained, uses Molecule to do processing, and only makes python databases (instead of simultaneous python/perl). Update docs for new test dir names and to document qcdb.
0196036 Add qcdb python module that holds a libmints-patterned Molecule class and the beginnings of some extensions to it.
e8b6b3b Convert databases so that geometry and fragmentation are carried out by qcdb Molecule class instead of libmints Molecule through input parser.
ef64c34 No use many modules importing input just for the yes/no regex. Reorganize that and some pep8 cleanup.
c870402 Fill in docstrings for Molecule class, add a print in angstrom method, alter some orientation procedures so that not orienting on noise in geometry.
29f8afe Move from py-side kwarg cast_up to c-side keyword basis_guess.
4bc6834 Standardize dash over underscore in test dir names to make tab completion friendlier.
cd728e0 Merge branch 'master' of sirius.chem.vt.edu:psi4
80339e7 This makes new DCFT method faster
4bd3504 Merge branch 'master' of sirius.chem.vt.edu:psi4
d6ecbcf Middle of programming 2nd derivs
268d9c4 working on 2nd derivatives
086e573 Added NaN removal for fractional positive powers of matrices
c508468 Noted renormalization problem in FMP2 for some cases
7e6af65 New DCFT method can now be run using simultaneous algorithm
d4ef7db Extended the dcft4 test to test the new method
746c654 Merge branch 'master' of sirius.chem.vt.edu:psi4
4dd48c2 Throw if feature not implemented in DCFT
ddd776d Fixed a bug in the new DCFT method that was showing up for open-shells
85d5b30 New variation of DCFT is added where non-idempotent contribution to OPDM is computed exactly
096049f Allow libtrans to reset the presort file.
52684c7 Merge branch 'master' of sirius.chem.vt.edu:psi4
99331bf Modifies libtrans to take SO TEI's from any psi file.
57696b1 Merge branch 'master' of sirius.chem.vt.edu:psi4
ee6c54d Upates ax_boost_python.m4 to properly handle Boost 1.50
ff24606 Working on interface to ONETEP code for solvent potentials.
2a54acd Wraps Erf and ErfComplement integrals into Python and MintsHelper
d4f301a Merge branch 'master' of sirius.chem.vt.edu:psi4
7bfb634 Merge branch 'master' of sirius.chem.vt.edu:psi4
8e4ea20 Merge branch 'master' of sirius.chem.vt.edu:psi4
acd55bc Merge branch 'master' of sirius.chem.vt.edu:psi4
0e9ab02 Fixed the existing dipole and quadrupole codes, so the origin can be specified.
37d23ab Merge branch 'master' of sirius.chem.vt.edu:psi4
3a54025 Array options are now checked, to make sure they're valid.
86750e3 Extra snippet of info for less Python savvy users.
04879a8 Documented OEProp, and updated samples.
b03451e Added oeprop helper function, to clean up the syntax.
24a2700 Added the ability to specify the origin for properties.  If it breaks symmetry, this is detected and an AO basis algorithm is used.
35a65b3 ScaLAPACK play
c90e6a3 Added the capability to control relaxation of the non-idemopotent contribution to OPDM in DCFT
f85552e Merge branch 'master' of sirius.chem.vt.edu:psi4
9854f59 Soves some problems of the DCFT stability analysis
7441a80 Merge branch 'master' of sirius.chem.vt.edu:psi4
c8b6575 Merge branch 'master' of sirius.chem.vt.edu:psi4
4aaa3e6 Worked on ScaLAPACK interface.
ce34492 Merge branch 'master' of sirius.chem.vt.edu:psi4
0a74c58 Changes to the stability analysis in DCFT
1c7c4da Snapshot of work from yesterday
591ef0e Merges Ben's code with mine for parallel madness and elemental work
4ffe581 Merge branch 'master' of sirius.chem.vt.edu:psi4
b6cd4df libmatrix/template_plugin works with elemental again
f36d5dd Merge branch 'master' of sirius.chem.vt.edu:psi4
20e487a Cleanup in libmatrix
6a647ad Fixed Andy's multipoles code that I just broke
0437da5 Fixed conflict
3f9bc47 Added the stability analysis code for DCFT. Still need to be finished up
a76abc9 Added davidson diagonalization code for the stability analysis of DCFT Hessian
fa2b5e2 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
ab3db6a Adds B3LYP with CHG dispersion.
0a535c6 Adding non-covalent interactions specific SCS methods, such as SCSN-MP2, SCS-MI-MP2, SCS-MP2-vdw, and SOS-PI-MP2, to OMP2 and OMP3. Additional changes in OMP3 for convenient use of libdpd.
5147bce Merge branch 'master' of sirius.chem.vt.edu:psi4
b1ccfab Fixed a bug in the custom MO space setup for libtrans.
870ac2c In my previous upload some files missing, do not know how this can happen since I pushed everything together. Now, I am reuploading.
5c0d1c6 Minor changes in psi4/read_options.cc
d7c821d Changes in OMP3 and OMP2. In OMP3 instead of computing and storing TPDM VVVV-block, I am adding its contribution directly to Generalized-Fock Matrix by default. Initially Iwas think of that this new algorithm will increase the cost. However, with a proper factorization of GF matrix the total cost decrease to o3v3 + o3v2, in previous approach the cost was o2v4 + ov4. Further, now only need to store an OOOV-block intermediate.
bd14a12 Added include file error that prevented compilation.
90e359d Merge branch 'master' of sirius.chem.vt.edu:psi4
5616c16 Adds capability to control whether the orbital-cumulant coupling term is included in the Hessian in DCFT
fd8aa2d Merge branch 'master' of sirius.chem.vt.edu:psi4
a0759bf Removed printing of three large matrix when calling molden().
0e74c4d Merge branch 'master' of sirius.chem.vt.edu:psi4
5d7f098 Cleaning up the cleanup
93a871b Some cleanup in DCFT
2026c9e Removed annoying printing in MoldenWriter.
902febf Psi uses quite a strange ordering of ang. mom. components, which is also used in the multipoles for consistency.  New address code helps the user find the correct component from the array.
99d9e31 Merge branch 'master' of sirius.chem.vt.edu:psi4
13a5677 Added test for psimrcc finite difference freqs.
b7bbc9c Merge branch 'master' of sirius.chem.vt.edu:psi4
e99e7e8 Reintroduced the ability to do finite difference frequency computation with psimrcc.
8680d12 I don't think print_ was initialized properly in OEProp, so I just disabled my debug printing of the dipole and quadrupole matrices.
f875a25 Merge branch 'master' of sirius.chem.vt.edu:psi4
a804dc8 Squished the bug in the multipole integrals symmetrization step.  The symmetry was not being computed correctly.  Bush league stuff.
e873e72 Got rid of the unnecessary integral transformations in DCFT
3631bf1 Added quadratically-convergent algorithm for DCFT. Some work remains to be done, gradients are not working with QC algorthm right now
cce4b59 Fixed a typo causing the compilation problems
8ab403b New test for higher-order multipoles.  Only works without symmetry and with Cartesian basis sets, for now.
81107b0 Fixed symmetry assignment in multipole matrix generation code.
57385f2 Merge branch 'master' of sirius.chem.vt.edu:psi4
ede0c30 New arbitrary-order multipole integral objects added to mints, with corresponding setup code in the integral factory.
cc6e99e Added arbitrary order multipole code to OEProp.  Now I need to figure out a clean way to call it...
466133f Merge branch 'master' of sirius.chem.vt.edu:psi4
1598ac4 Added new multipole symmetry class to generate matrices for arbitrary-order multipole moments.
0d67c25 Removed odd-parity terms from the fundamental multipole integrals.
1c802af Fixed OMP2 file.
9370830 Add new test cases to directory list
1ad0521 Merge branch 'master' of sirius.chem.vt.edu:psi4
d44d6b2 Merge branch 'master' of sirius.chem.vt.edu:psi4
639ba73 Added test cases for dlDF+D and dlDF+D09 and made a quicker test for PBE0-2
ba07c2b Merge branch 'master' of sirius.chem.vt.edu:psi4
9c47b9d Merge branch 'master' of sirius.chem.vt.edu:psi4
206cb57 Adds electrostatic potentials
09743c9 Minor changes in OMP3.
210498d Changes in OMP2 and OMP3 files.
b543a3d Fixed a typo in a comment.
a772b5e Various fixes: (i) added svd_a_temps() to go along with svd_a(), (ii) fixed a size error in svd_a that showed up for matrices with rectangular blocks and made sure that U and V are defined even for blocks of size 0xn and mx0; (iii) modified MoldenWriter to use nalphapi and nbetapi to determine the occupation of MOs.
ae18c8d Merge branch 'master' of sirius.chem.vt.edu:psi4
a7aa7c8 Merge branch 'master' of sirius.chem.vt.edu:psi4
d3c0340 Fixed a bug in Matrix::get_column.
fcb4c8e Revert "Revert "sapt maintenance. (a) make "delta HF,r (2)" label the same across sapt levels since points to same value and (b) move handling default DF_BASIS_SAPT value from c-side to py-side using BasisFamily.""
40ea256 Fixed a bug in the Dimension class.  When initialized with a vector, the variable n_ was not set.
89da06f Merge branch 'master' of sirius.chem.vt.edu:psi4
e4a5897 Changes in the OMP2 and OMP3 files
c3b3e05 Revert "sapt maintenance. (a) make "delta HF,r (2)" label the same across sapt levels since points to same value and (b) move handling default DF_BASIS_SAPT value from c-side to py-side using BasisFamily."
9e29453 sapt maintenance. (a) make "delta HF,r (2)" label the same across sapt levels since points to same value and (b) move handling default DF_BASIS_SAPT value from c-side to py-side using BasisFamily.
eae7047 Merge branch 'master' of sirius.chem.vt.edu:psi4
2baca92 Merge branch 'master' of sirius.chem.vt.edu:psi4
7658740 Merge branch 'master' of sirius.chem.vt.edu:psi4
eca0697 More changed to generate fundamental multipole integrals correctly.
af06f3a Not sure how this compiled as it was.
8c859e3 Add finite difference optimization sow/reap test case, so that I will know when I break things.
e741e5b Adds std::vector addition to Vector
b85fd9a Fixed bug in custom basis set specification.  The global basis options are now set to reflect custom basis sets, whenever mixed specifications are used.  This allows the options' state to be safely restored, without redefining a custom basis set as empty whenever mixed basis sets are present.
99da918 Merge branch 'master' of sirius.chem.vt.edu:psi4
6f532c8 Minor modifications to output of .dx files.
4fd0c56 Merge branch 'master' of sirius.chem.vt.edu:psi4
920b9f2 Removed extraneous stuff from wavefunction.
fc20fd7 Merge branch 'master' of sirius.chem.vt.edu:psi4
470f51a Oops, I must have broken the plugin template generator when I refactored it.  This should take care of that bug.
3be38d6 Merge branch 'master' of sirius.chem.vt.edu:psi4
d7fb80e READ THIS... Renamed reference_wavefunction() to wavefunction().  Existing plugins will compile, but a runtime error will be generated instructing you to rename any reference_wavefunction() calls to wavefunction() if you try to grab the global wfn object.  Just make this simple switch, and the code will be fine.
d49c458 Name valid OS X versions.
0a05a85 Merge branch 'master' of sirius.chem.vt.edu:psi4
922e8db Fixed OS recursion for multipole integrals.
4cd3333 Added placeholder for quadratically-convergent DCFT
a4d2195 Merge branch 'restricted_loops'
68dff93 DCFT: Packing in the cumulant response residual
618e2cc DCFT: Packing in the G intermediate
bca0e54 DCFT: Packing in the relaxed density
955f895 DCFT: Restriction in intermediates
cd30aba Merge branch 'master' of sirius.chem.vt.edu:psi4
7bdecec added dlDF+D09 (2009 variant of +D correction), dlDF+D is now the 2010 variant
10256e1 Merge branch 'master' of sirius.chem.vt.edu:psi4
3f7e86b Changes in OMP2 and OMP3 files
38f7713 Auto-translate (and autodoc) the psifiles.h header into python so psioh commands can use, for example, PSIF_CHKPT instead of 32. Full test suite pass except for cc1, cc3, cc13, cc13a, cc14, cc21, cc23, cc24, cc25, cc26, cc27, cc46, cc47, cc48, gibbs
2a22dc9 Merge branch 'master' of sirius.chem.vt.edu:psi4
581f3a5 Fix bp86-d definition glitch. Remove old temp hack to allow all dft gradients to be analytic by default. (passes qt & scf_tests less cc1, cc3, cc23, cc24, gibbs)
db10cc8 Merge branch 'master' of sirius.chem.vt.edu:psi4
c2a7441 Specified that diagonalization routines in the class Matrix work only for symmetric matrices.
74aa99e Add target quicktestsclean to top level
c7d33f8 Fill out quicktests with tests that are quick but cover most of the main features
c8044af DCFT: Restriction in energy
6f67c96 DCFT: Restriction in compute_energy
c74b3a0 DCFT DPD buffer indices restriction: Gamma in gradient
cb098c1 DCFT DPD buffer indices restriction: C in gradient
bc1bd93 DCFT DPD buffer indices restriction: Z and T in gradient
e2f6686 Merge branch 'master' of sirius.chem.vt.edu:psi4
bc09aa6 Adds (1) the ability to have a test case not named input.dat so as to demonstrate sow/reap capabilities and (2) the capability to access data structures of database results from the input file.
da01453 DCFT DPD buffer indices restriction: R, D, G, F, L in gradient
8c5c84d Merge branch 'master' of sirius.chem.vt.edu:psi4
14737c3 DCFT DPD buffer indices restriction: Lambda
e877c39 Merge branch 'master' of sirius.chem.vt.edu:psi4
5b9add6 fixed double-counting issue of -DAS2009, added -DAS2010 (needs further testing, but appears to be good to go)
4d03dc0 DCFT DPD buffer indices restriction: F
4fdddd1 DCFT DPD buffer indices restriction: G
588adb1 DCFT DPD buffer indices restriction: D
12f8289 DCFT DPD buffer indices restriction: R
691e8f5 Adds libqt schmidt to Matrix
ad0ea78 Resolves memory leak in ccenergy
131da2e include/ and libparallel headers properly installed
3e42b2d Installs compiler.h
540d20b Tries to link to libefp which isn't in the master branch
475f292 Fix some shadowing errors.
fbba45c Minor changes in OMP2.
13d12d1 Start ``make quicktests`` target that provides a minimal test suite to be run before checking in. Add test cases that are a nice mixture of quick, likely to break, and cover much ground.
eef6153 Merge branch 'master' of sirius.chem.vt.edu:psi4
af2511e Proposing PEP for psi4. Update samples.
ef9a829 Merge branch 'master' of sirius.chem.vt.edu:psi4
219d660 Updated address of FSF.
5a1ffae Merge branch 'master' of sirius.chem.vt.edu:psi4
2f3dbd8 Added update_geometry() back to auto_fragments.
31d3a4b Modifies Psithon to support set{ (no space) as documented online
431b1c1 Fix uninitialized variable problem in point-group symmetry determination
38f9936 Merge branch 'master' of sirius.chem.vt.edu:psi4
3fe35ea Fix problem with tests/pywrap_all; enable projection of guesses with different puream setting; add ability to check for existence of a file or a TOC entry
29f3646 Modified Psithon input documentation
17f0e91 Merge branch 'master' of sirius.chem.vt.edu:psi4
6657048 Merge branch 'master' of sirius.chem.vt.edu:psi4
8997aad minor changes to cepa module for cim computations
683920a has_option_changed -> has_global_option_changed
2dae0ff no need to ask the user this
760ab31 Merge branch 'master' of sirius.chem.vt.edu:psi4
19e9ff5 Added a test for finite difference psimrcc frequencies.
dad2b25 Now the psimrcc energy is passed properly to optking.
99377d7 Also added printing of .xyz file to accompany .dx densities.
620fe0d Merge branch 'master' of sirius.chem.vt.edu:psi4
34861b3 Finished adding CC density on a grid for embedding calcs.
2a52eaf Fixed determination of full point group for thermodynamic analysis even if the user specifies a symmetry subgroup.
18ac31d Merge branch 'master' of sirius.chem.vt.edu:psi4
e252e8e Merge branch 'master' of sirius.chem.vt.edu:psi4
5651155 Merge branch 'master' of sirius.chem.vt.edu:psi4
271a0a6 modified printing of finite difference frequencies to include masses of atoms
1329523 Merge branch 'master' of sirius.chem.vt.edu:psi4
ab2791c Fixed a bug that prevented psimrcc from running multiple times.
de027ad Merge branch 'master' of sirius.chem.vt.edu:psi4
65f3eed Ab initio/EFP comments.
2254cc0 compare_values was passing tests involving nan's.  no more!
28350f2 Merge branch 'efp' of sirius.chem.vt.edu:psi4
6d38acd made dummy C8 and Spherical types for Grimme dispersion, no more seg fault
7f7e814 Merge branch 'master' of sirius.chem.vt.edu:psi4
f68d50d Building .dx files.
cc4ec7c Merge branch 'master' of arrakis-2.local:/Users/crawdad/src/psi4
d001c16 Merge branch 'master' of sirius.chem.vt.edu:psi4
ef310ce Density grids appear to be working.  Need to generate .dx files.
cdfdfef EFP Gradients (forces and torques in nfrag by 6 form) are accessible through Process::environment.get_gradient().
236c5a0 More progress on density-on-a-grid.
2aa8f83 C8's shouldn't conflict with Grimme-type dispersion
b287f8f Fixed CC ground- and excited-state dipole moments.
f228325 Merge branch 'efp' of sirius.chem.vt.edu:psi4 into efp
824dfc6 Tidy up header file
46ed51a This commit will get an independently compiled libefp working with a psi4 efp plugin. (1)  Compile and install libefp somewhere on your machine. (Mac supplementary instructions on trac page.) (2)  Make sure you're on this efp branch of psi4. (3)  In psi4/plugins/efp/Makefile.in, edit the libefp_top_srcdir variable with the location of libefp (source, not installed) (4)  autoconf, cd objdir, ./config.status --recheck, ./config.status as normal. (5)  Make the analogous symlink psi4/lib/fraglib -> /Users/loriab/linux/libefp/fraglib/ (6)  Make the analogous symlink psi4/objdir/lib/libPSI_efp.a -> /Users/loriab/linux/libefp-install/lib/libefp.a (7)  Build psi4, build plugins, test plugins.         make         make plugins         make pluginstests (8)  There should be an efp test that passes if all's well.
cb2591f Merge branch 'master' of sirius.chem.vt.edu:psi4
c896a14 This commit will get an independently compiled libefp working with a psi4 efp plugin. (1)  Compile and install libefp somewhere on your machine. (Mac supplementary instructions on trac page.) (2)  Make sure you're on this efp branch of psi4. (3)  In psi4/plugins/efp/Makefile.in, edit the libefp_top_srcdir variable with the location of libefp (source, not installed) (4)  autoconf, cd objdir, ./config.status --recheck, ./config.status as normal. (5)  Make the analogous symlink psi4/lib/fraglib -> /Users/loriab/linux/libefp/fraglib/ (6)  Make the analogous symlink psi4/objdir/lib/libPSI_efp.a -> /Users/loriab/linux/libefp-install/lib/libefp.a (7)  Build psi4, build plugins, test plugins.         make         make plugins         make pluginstests (8)  There should be an efp test that passes if all's well.
ad91e2d in optimizations, scf will use whatever guess the user specifies for the first iteration and guess = read for subsequent iterations
8866366 Enable gradient in EFP.
875724e one more blank line
d9a5a39 changed basis set print to a format that can be copied and pasted into the basis section of an input file
7c44d2c Merge branch 'master' of sirius.chem.vt.edu:psi4
096da6e Minor changes in psi4/src/bin/psi4/read_options.cc for documentation
10130c3 Merge branch 'master' of sirius.chem.vt.edu:psi4
67a84ce Added grid density code.
1545708 Working on code to generate density on a grid for embedding computations.
413bc77 Merge branch 'master' of sirius.chem.vt.edu:psi4
573c779 Added Podeszwa/Salewicz dispersion correction for dlDF+D functional
f3887d7 revert to transqt2 for cepa.  updated options handling in run_cepa
bb0f05f Merge branch 'master' of sirius.chem.vt.edu:psi4
2c60449 Working libefp plugin.
2b441cd moved the basis set print out of mintshelper.
91b1d76 print basis only once during scf (if ever)
e00ca49 added print_basis flag.  detailed basis information will only be printed if this flag is set to true or if print >= 4
957d781 A temporary way to specify 3-point fragment geometries for EFP until molecule parser is further generalized.
dee4de3 Merge branch 'master' of sirius.chem.vt.edu:psi4
7794e80 Initial commit for EFP module with non-geometry input parsing. This is a non-.in plugin so can be run in place once Makefile paths are edited.
35605b0 added Gibbs energy test case.
c211dd5 fixed print statements; added testcase output
8d45f3d Merge branch 'master' of sirius.chem.vt.edu:psi4
5ae127e added point group test case.
59854da added code to determine full point group symmetry.
576198e Merge branch 'master' of sirius.chem.vt.edu:psi4
c8da12e Added document options for several modules
0e3c3b1 Merge branch 'master' of sirius.chem.vt.edu:psi4
1c89b2d Added some functionality to the Matrix class (set/get/zero row/column).
a0890a8 added keyword print_mos to print mos after the scf procedure.
1c62ef2 updated exit -> throw in libqt
5fcacc8 updated detci to use throw instead of exit
4b6c4bf added a flag for to print molden-style files.  the file ends up being all capitalized
c67417f thermo was missing?
3ddf4f7 Added OMP3 test.
60e4911 Added OMP3 directory into src/bin/
a52b9f4 Added a new code, the orbital-optimized OMP3.
f0b1519 Merge branch 'master' of sirius.chem.vt.edu:psi4
f21a27f Fix up the shell PsiMod.py so that Sphinx can properly document input.py. Add some instructions on adding new sections to the documentation.
cd955ea Merge branch 'master' of sirius.chem.vt.edu:psi4
e678b49 working on symmetry number
73ac4c2 Merge branch 'master' of sirius.chem.vt.edu:psi4
5f27170 Shifted mp2 plugin name.
40a4958 Fixed/added printing of geometric parameters in Molecule.cc
6a0a86d Removing obsolete CC triples code.
557c5b5 Remove most remaining case sensitivity in database. Wrapping database modules in a class would be cleaner way to do this but less user-friendly.
a850b0d Merge branch 'master' of sirius.chem.vt.edu:psi4
dc6e1c0 Ran the docs and new sample directories were created
98e284c Merge branch 'master' of sirius.chem.vt.edu:psi4
e06b17b Trivial script update ... so I can test git fetch from sirius.
1a4199d Merge branch 'master' of sirius.chem.vt.edu:psi4
bcae19f Added B2PLYP-D
9375536 Merge branch 'master' of sirius.chem.vt.edu:psi4
c506b2b Added wB97X-2 and DSD-PBEPBE; fixed minor print variable
dd2566d Update autodoc-ing for double-hybrids.
abebc17 Merge branch 'master' of sirius.chem.vt.edu:psi4
4e77621 Fixed DZ basis to be Cartesian, just as DZP is.
7308f1c Double Hybrid functionals added in the new run_dft way
e5fb31f Double-hybrids now follow usual run_dft path through proc.py
012352a More procedures using OptionsState
00242de Finish transfering control of auxiliary basis sets from C-modules to Py-driver, except for sapt. Start moving proc procedures to OptionsState and set_local_option scheme.
df6c53f Better error handling for default DF_BASIS_MP2
ca831c7 Merge branch 'master' of sirius.chem.vt.edu:psi4
9ae45b3 Fixed documentation for plugins in new location, but this won't work as long as plugins are in .in form for autoconf. All plugin documentation suppressed at present.
0aba41a Rename directories or namespaces to make plugins run-able again. Modernize loading method for mp2.
a357f18 Move forming default DF_BASIS_MP2 from DFMP2 module to driver to take advantage of BasisFamily object- no longer need to set an aux for Pople basis sets. Add aux basis printing to DFMP2.
4fb34c0 Updated test inputs to reflect the new print() standard.
c7ebe04 Merge branch 'master' of sirius.chem.vt.edu:psi4
99a491e Added new working SCF plugin template (use --new-plugin name +scf) to demonstrate the features of libmints and to show how to develop classes over multiple files.  Refactored the plugin system to allow multiple template files.
b0208c4 Fix B2PLYP test case.
0e56a45 Merge branch 'master' of sirius.chem.vt.edu:psi4
33d68c0 Update script that builds Dunning basis sets from components so that ornate names like aug-cc-pCV(T+d)Z are encoded.
2e9ae2c Document the default (nyi) auxiliary basis sets encoded in BasisFamily. Add ornate names to Dunning sets.
5202b12 Merge branch 'master' of sirius.chem.vt.edu:psi4
a6f57c4 One step closer to clean double hybrid DFTs
c58e297 gitversion.py wasn't working in the top_srcdir, fixed
3cd1ea2 Fixes string comparison typo
d8c05d6 Misplaced break
b28f049 Merge branch 'master' of sirius.chem.vt.edu:psi4
1d4f8e6 Merge branch 'master' of h1:/var/git/psi4
c4540a0 fixed some symmetry numbers
2acf0e5 Save all energies computed by MRCC
77d2496 Merge branch 'master' of sirius.chem.vt.edu:psi4
95dd75a Added Jan Martin's DSD-PBEP86 and DSD-BLYP SCS w/ -D double hybrids
48a0e8b Merge branch 'master' of sirius.chem.vt.edu:psi4
ea9810c Export same-spin and opposite-spin pair energies for MP2 and CCSD from CCENERGY for open-shell systems
ab71043 Merge branch 'master' of sirius.chem.vt.edu:psi4
b5f0e5a Merge branch 'master' of h1:/var/git/psi4
928af83 added determination of rotor type thermo() give thermodynamic information for D2h and subgroups
6fac340 more cim changes to wavefunction - sorry for touching wavefunction.h!
610c926 Merge branch 'master' of sirius.chem.vt.edu:psi4
d4a1189 fixed -rifit -> -ri in basissetlistother.py
fe068f0 Moving mature plugins to top-level plugins dir.  Moved all other plugins to new repo.
34582ed changes to cepa to reflect changes in wavefunction
5a2c3e5 changes to wavefunction to make passing information about cim easier
2e5ecf2 enable set_com_fixed in molecule
05a3152 Merge branch 'master' of sirius.chem.vt.edu:psi4
ffe93df Documentation on new options handling in python driver. Docs are not quite ready, but they're readable and better than nothing, since I changed the PsiMod options commands on everyone.
939dbc8 This shouldn't be here
1a31782 Merge branch 'master' of sirius.chem.vt.edu:psi4
5a36c1d test case for PBE0-2 double hybrid. currently is not used when running make tests: needs to be shorter.
f99dabb Merge branch 'master' of sirius.chem.vt.edu:psi4
0b83e2e Patches m4/ax_boost_python.m4 to properly record link test failure
19589b0 test case for PBE0-2 double hybrid
168bb50 Merge branch 'master' of sirius.chem.vt.edu:psi4
ca10cc9 Exclude BASIS-type keywords from options-storing scheme for now.
bae6aa8 May as well require Python 2.6 now, too. The m4 files might need updating to handle Python3.
59677b9 Merge branch 'master' of sirius.chem.vt.edu:psi4
160d8d2 Increase default compiled angular momentum levels for (eri, deriv1, deriv2) from (4, 3, 3) to (5, 4, 3) to accommodate density-fitting.
72745e4 Add a python object to store user keyword values and has_changed settings so that python procedures can save options at the start and restore them at the finish. Implemented for scf only so others have a chance to object.
6389381 Merge branch 'master' of sirius.chem.vt.edu:psi4
b201bc0 Revamp how the python driver handles options, particularly global vs. local vs. used. This commit covers c-side changes and test cases. Py-side is only changed sufficiently to run. Long re-compile.
889bea1 Added ability to specify PSIO file names for restarts.
60e5c58 Merge branch 'master' of sirius.chem.vt.edu:psi4
42e5d56 Moved embedding and spherical potentials into hf.
e480dbb Merge branch 'master' of sirius.chem.vt.edu:psi4
b309f50 Test trivial change
0193c64 Merge branch 'master' of h1:/var/git/psi4
b5cafce support CART_HESS_READ for already existing file15
9df4869 Merge branch 'master' of sirius.chem.vt.edu:psi4
c0af184 Merge branch 'master' of sirius.chem.vt.edu:psi4
c61f31e Cleanup in libmints
17e3fd3 Merge branch 'master' of sirius.chem.vt.edu:psi4
98326f3 Minor modifications in read_options for DCFT
50ec7a7 Merge branch 'master' of sirius.chem.vt.edu:psi4
79f6574 We should be fully compatible with Python 2 and 3 now.
b2dc22a added PBE0-2 double hybrid and generalized code in proc.py
889b7bd Merge branch 'master' of sirius.chem.vt.edu:psi4
db4cebb Test case for B2PLYP and a few variations on procedures to calc it. Generate double-hybrid table for docs.
51c67ec Merge branch 'master' of sirius.chem.vt.edu:psi4
41de72b functional energies match are good for RPBE and SOGGA, but need a closed-form value
1f3aed1 Added citation for B2PLYP.
4f2e4dd added procedure for b2plyp
49e3d18 Updated git version script to use a more robust method to determine the current sha.
41a630e Fixed makefile to process git version properly in parallel builds.
2960cfc Revert "Changed make system to remove problem with version.o in parallel builds."
811d420 Revert "Another attempt at parallel build bug fixing."
fe7106c Merge branch 'master' of sirius.chem.vt.edu:psi4
3f0383b Another attempt at parallel build bug fixing.
58e3cb5 Minor changes, needed for Python3 compatibility.
5eca749 Changed make system to remove problem with version.o in parallel builds.
17409b5 Missing OMP2 docs.
73bf5b5 Merge branch 'master' of h1:/var/git/psi4
21b31df Merge branch 'master' of sirius.chem.vt.edu:psi4
4b98cfe Enable -O2 by default.
b176da9 Minor changes in psi4/python.cc so that can compute frequencies with the OMP2 code
fbd94dc Merge branch 'master' of sirius.chem.vt.edu:psi4
65af44d getting thermo into PSI4 shape
43435fe minor changes
ef1e6ab cepa codes now play nicely with libtrans and symmetry
8b1f278 modified libtrans - some integrals weren't being written when using iwl format
8cb33c1 removed plugin_mp2sort
b6151e8 Merge branch 'master' of sirius.chem.vt.edu:psi4
834123d Remove note about -j flag not working.
fa6454b Fix SMP build by disabling it for libint.
1a71e06 Bring BLAS/LAPACK notes up to date.
897c61a Fix BLAS/LAPACK note dealing with RedHat and Fedora.
5cddd67 Proper use of DESTDIR in makefiles.
ee45553 Merge branch 'master' of sirius.chem.vt.edu:psi4
1185095 started working to replace transqt2 and ccsort in the mp2 procedure with libtrans (ov|ov) transformation and a simpler version of ccsort.  unfortunately, i didn't get very far - there is a problem already with the libtrans part.  with no symmetry, i can use libtrans in place of transqt2, and use the existing calls to PsiMod.ccsort() and PsiMod.mp2() and recover the correct mp2 energy.  with symmetry, the transqt2 and libtrans results differ.
febbedb Embedding potentials now possible in RHF plugin code.
c49294e Merge branch 'master' of h1:/var/git/psi4
80c4311 Merge branch 'master' of sirius.chem.vt.edu:psi4
2584a19 Document BasisFamily class and cast_up options.
ef8bb73 Merge branch 'master' of sirius.chem.vt.edu:psi4
36399dc Merge branch 'master' of h1:/var/git/psi4
851c11e eliminated transqt2 from cepa procedure.  use libtrans for all transformations.  this code is no longer symmetry tolerant - the symmetry is reset to c1 by the driver.
2445205 Merge branch 'master' of sirius.chem.vt.edu:psi4
ed3b885 Merge branch 'master' of sirius.chem.vt.edu:psi4
41bfc08 Shifting computation of one-electron integrals in HF object to permit inclusion of external fields.
52dcf60 Merge branch 'master' of sirius.chem.vt.edu:psi4
24584ce Merge branch 'master' of sirius.chem.vt.edu:psi4
cb48804 Fix `make install` that I broke
4bf0499 Merge branch 'master' of sirius.chem.vt.edu:psi4
22d03a4 Merge branch 'master' of sirius.chem.vt.edu:psi4
7d54773 Minor changes in the OMP2 code in order to perform geometry optimizations.
15d574d Minor reference update for test case with cart basis and sph aux basis.
2aa2d46 Merge branch 'master' of sirius.chem.vt.edu:psi4
0d9fe1f Standardize the logic for querying and resetting options in scf_helper. This by no means handles every input file involving a chain of scf calcs governed by mixed global/local options, but it's a start.
6756884 Merge branch 'master' of sirius.chem.vt.edu:psi4
ed102c5 reduced flops in cepa integral direct (ac|bd) contraction.  also, commented a line in proc.py that caused dipole tests to fail for the direct cases that require c1 symmetry
778deab Merge branch 'master' of sirius.chem.vt.edu:psi4
3e0a7cc Merge branch 'master' of sirius.chem.vt.edu:psi4
97f0c7f Added OMP2 test cases, and updated driver to define omp2 procedure.  DFMP2 is now a synonym for DF-MP2.  Samples / tests updated.
39edca9 Added OMP2 file
e528eed Merge branch 'master' of sirius.chem.vt.edu:psi4
42eea63 Added fix for OMP2 code, so that it plays nicely with Libtrans.
adc1460 Merge branch 'master' of sirius.chem.vt.edu:psi4
348a3fc Fix scf bug that makes it impossible to cast_up with density-fitting on any element not in cc-pvdz-ri.
3376cd5 BasisFamily class so that one can query for appropriate fitting basis for given orbital basis. Once hooked-up c-side, many duplicate basis set files can be removed.
005b304 Merge branch 'master' of sirius.chem.vt.edu:psi4
b2bf782 updated cepa docs
50e30d9 Merge branch 'master' of sirius.chem.vt.edu:psi4
99741dc added integral-direct version of the (ac|bd) contraction for the cepa codes.
1cb529f Put some of the basis set manipulation scripts explicitly into repository (instead of tar file) for better tracking.
a2eaa4c Merge branch 'master' of sirius.chem.vt.edu:psi4
2aeea2a beta parameter for PBE correlation was not setup as a global variable
3986e67 Fix scf bug that gave different answers for plain vs castup runs when orbital basis is default cartesian.
27bf6fb Merge branch 'master' of sirius.chem.vt.edu:psi4
304824b One day, I won't forget things
3a893ef  parentheses...
4f04ba0 Underlying "cloud" sphinx theme was updated, so psi4 theme following suit.
925d9ae Merge branch 'master' of avcopan@h1:/var/git/psi4
ece021c Fixed IRC printing code; Added in IRC stopping criterion based on change in internal coordinates; Added in requirement that converged points on the path be printed even if the IRC stopping criteria fail and the step limit (geom_maxiter) is reached
cd0940d add citation for PBE0
a06deaf needs to be in the build list... duh
3b64b4d added revPBE, built SOGGA superfunctional
62d61bc Merge branch 'master' of sirius.chem.vt.edu:psi4
04800a7 fix small mistake in RPBE; add SOGGA functional
c2128b9 Merge branch 'master' of sirius.chem.vt.edu:psi4
cc2bd08 Merge branch 'master' of h1:/var/git/psi4
579b8e6 Added another version of Lindh-Helgaker guess.  It still doesn't seem great.
b465e18 Merge branch 'master' of sirius.chem.vt.edu:psi4
e143d6e missing paren
f88b393 Merge branch 'master' of sirius.chem.vt.edu:psi4
a857b90 added RPBE (*note: not revPBE)
f573399 Merge branch 'master' of sirius.chem.vt.edu:psi4
6575151 Merge branch 'master' of sirius.chem.vt.edu:psi4
72b5be1 Generally a good idea to spell the Boss's name right
949444b Merge branch 'master' of ganymede:/Users/crawdad/src/psi4
5ec6453 Temporary mods to libscf_solver to test embedding.
f748ea7 MintsHelper::petite_list can take a bool to specify inclusion pure am in the transformation
e834538 Temporarily making hf::form_H virtual for testing embedding potentials.
3742cc9 Merge branch 'master' of sirius.chem.vt.edu:psi4
bc1cc8d Added (T) Laplace Denominators
235fbab added Podeszwa's dispersionless density functional
7d005b9 I don't know where they disappeared to the first time, but here are the logos again.
e7afeab Merge branch 'master' of sirius.chem.vt.edu:psi4
15eb388 Consolidate compilation/installation instructions into one place by including INSTALL file into sphinx manual and removing installaion manual.
b2a2c51 Instructions to use databases not installed by psi. More flexible subset naming scheme for databases.
5c4fa5e Test cases will not be be copied to samples or documented if comment string contains !nosample
7127447 Subsets work now in BENCH12
a819759 Adding line to thiophene subset
d0bce59 Merge branch 'master' of sirius.chem.vt.edu:psi4
e5547da Adding the BENCH12 database for LR-DF studies
d1e6803 Documented the functions in python.cc.
9fd89c5 hopelessly trying to reconcile different optking versions Merge branch 'master' of /var/git/psi4
f5a60f8 added lindh guess
21a875b Linked to sample inputs for ghost atoms in manual.
eba0266 Added ghost atom docs, updated samples.
49d6e6f Updated gitignore, and removed debug printing.
26438e0 Removed configure from version control.
a0eb6fc Merge branch 'master' of sirius.chem.vt.edu:psi4
7440f8e New @C or Gh(C) ghost atom specification, with accompanying test case.
49a73a3 Matrix.scale 32-bit overflow fixed
eca06bc Removes psi.dat
464b4a0 Removes installation of *.a files
5318d92 Merge branch 'master' of sirius.chem.vt.edu:psi4
dcf37ac Allows to relax the guess orbitals in DCFT. This may help with some convergence problems...
3697c8d Merge branch 'master' of sirius.chem.vt.edu:psi4
3c1167f Instead of using INSTALLEDPSIDATADIR we can automatically detect where things are located. Needs testing on differenct OSs.
211f652 Merge branch 'master' of sirius.chem.vt.edu:psi4
9bccce5 Add cepa docs back into master branch. Fix autodocumentation of plugins.
0498b28 Added a warning if the user tries to do a Mk-MRCC computation with a CAS not supported.
f90e620 Merge branch 'master' of sirius.chem.vt.edu:psi4
f557397 Add autodoc of plugins back in. Works for me, so send me an error message if it fails for others.
b137029 Can use cbs() extrapolation wrapper with ci wavefunctions
fdbc46a Merge branch 'master' of sirius.chem.vt.edu:psi4
9cca163 comment out CC/OEProp code until debugged
4499fea Merge branch 'master' of sirius.chem.vt.edu:psi4
7b97394 Adds a die_if_not_converged() function
3416665 Merge branch 'master' of sirius.chem.vt.edu:psi4
decd036 User fix for building LaTeX docs.
f2742e7 Deriv code correctly identifies CC wavefunctions again.
18987d6 Merge branch 'master' of sirius.chem.vt.edu:psi4
0f6f15a Matrix can add a vector and Schmidt orthogonalize against existing rows, with Python bindings.
0386f95 Updates configure script against configure.ac
660182d Adds configure script to master branch
424fb8a Merge branch 'master' of sirius.chem.vt.edu:psi4
3fac8b5 Small bug in spherical harmonics for 3C overlap integrals fixed.
1202b76 Take configure back out of master branch; just add it to release branches
adc87c6 update installation instructions
4a46d84 Merge branch 'master' of sirius.chem.vt.edu:psi4
43e2760 working on CC oeprop
34a1acf adds files relevant to cepa to psifiles.h
987ff7e Fix detci problems with stale files
3a5fba9 Fix for DETCI memory bug
e58a62a Add configure file to repo
59e6748 update compilation directions regarding autoconf
a498a72 Update bibliography in user manual
20991ab update psimrcc docs and fix minor issue in wrappers.py
1173563 DF_BASIS_CC no longer valid
6b0d505 Merge branch 'master' of sirius.chem.vt.edu:psi4
30fa065 Removing some instrumentation in DFMP2 gradients
a962846 Fixed infinitely repeated error message in libpsio when disk fills.
af2cb46 Fixed a small bug when using canonical occupation in DFMP2 gradients
ff9c11b Corrections to CC property computations.
2f4d75e Boost uses user provided PYTHON env variable
511d7bf DCFT no longer needs reference=uhf in the input.  Samples and tests have been updated to reflect this.
81a4799 Fixed blocking bug in DFMP2, looks good to go
fbae7ee Added DFMP2 frozen core gradient test,and updated samples accordingly.
fbf330f Merge branch 'master' of sirius.chem.vt.edu:psi4
abb8b8e DFMP2 gradients now work with symmetry.
96570a4 Attempt to bring PSI4 OpenMP into 2.0 compliance. There's some bad pragmas out there
b4cb4ce Merge branch 'master' of sirius.chem.vt.edu:psi4
4dc8e2e Attempt to bring PSI4 OpenMP into 2.0 compliance. There's some bad pragmas out there
c200d6e Merge branch 'master' of sirius.chem.vt.edu:psi4
f969ca0 Recommend Intel/MKL in installation instructions
65524d3 Merge branch 'master' of sirius.chem.vt.edu:psi4
12d5edc Added eigenvector following to UHF stability analysis.
09ec5ae Remove discussion of dependency script psi4depend-v2.sh that is not yet fully tested and should not be needed for installation
66c1b6a Small DFMP2 bug
e347545 Rrmoved useless OMP call
79fb867 Frozen core works and we also don't know why
c88d779 Merge branch 'master' of sirius.chem.vt.edu:psi4
c32fc93 DFMP2 gradients are working, but we don't exactly know why
2099c94 More random work on DFMP2 gradients
ad87f9c Added rotation of columns to matrix.
b2395b7 Merge branch 'master' of sirius.chem.vt.edu:psi4
c52c6f3 Merge branch 'master' of sirius.chem.vt.edu:psi4
f58b241 Update version number
6511dd4 Merge branch 'master' of sirius.chem.vt.edu:psi4
c9c8b0c includes the current process id in the output
f1cb37f Merge branch 'master' of sirius.chem.vt.edu:psi4
26c15f4 Symmetry is now correct, probably missing some factors of 2
c04037c fix typos in manual
b722d93 Merge branch 'master' of sirius.chem.vt.edu:psi4
06cb35d So close, small bug in (A|mn)^x TPDM gradients
f31100a Added one-electron gradients to DFMP2. Separable TPDM is the last piece of the puzzle
8f49ff3 Merge branch 'master' of sirius.chem.vt.edu:psi4
060f645 DFMP2 Gradients up to contraction with integral derivatives. Well, they match the plugin, such as that may or may not be.
b814645 Minor bug fix for ROHF stability analysis code.
72b6c3c Merge branch 'master' of sirius.chem.vt.edu:psi4
4375787 DFMP2 Gradients good up to Z-vector equations
bc3ce96 Add missing refs from bibliography
abe8c0b update capabilities table
c69e9e6 update capabilities table
1c33e8b DFMP2 Gradient work (complete up to P, L, and nonseperable TPDM bits)
35b9ee8 Merge branch 'master' of h1:/var/git/psi4
406ad6b Merge branch 'master' of h1:/var/git/psi4
8500b02 Adds timers to DCFT, requires -DDCFT_TIMER to activate
08e1ae8 Updates docs with SCF gradient information
87f1fcc Merge branch 'master' of sirius.chem.vt.edu:psi4
3d6dc88 Updates samples
cc8ad52 Samples updates
145fe62 update capabilities table
1e9bf17 update capabilities file
19f0426 update comments in database files
2785f43 Docs make was failing
a07671b Merge branch 'master' of sirius.chem.vt.edu:psi4
07bb020 removing my plugins from 4.0b2 and master
3e48ba5 Removed proprietary stuff
55ba0ec updated samples
1f13c3f Merge branch 'master' of sirius.chem.vt.edu:psi4
dea8cb6 removed space that was messing up autogenerated samples
d586325 Merge branch 'master' of sirius.chem.vt.edu:psi4
fa10b3a Merge branch 'stability'
088cef8 Stability implemented for all references.  Needs thorough testing.
97303bd Fixed sphinx doc generator thingy.  Updated samples.
0b927f3 Work on DFMP2 Grads
285d882 Stability analysis stubs added.
208e770 Merge branch 'master' of sirius.chem.vt.edu:psi4
caadde4 Updated an option, to match Lori's conventions.
831b832 minor doc change
15cd96d cepa autodoc fixes
fd86b57 minor change
d48a05d minor change
4021412 removed plugin_cepa
e742b1e moved plugin_cepa to main source.  added documentation and tests
aa129d7 Patchs Molden file generator
1e14c99 Check that SAPT gets exactly two fragments.
0eb27b1 Fixed small bug in omega integral derivatives
726b7a7 Just trying to kill some bugs sir!
9c197a5 Merge branch 'master' of sirius.chem.vt.edu:psi4
bf4546a Idempotence lock added to prevent molecule from flailing around in the middle of an SCF
1842ae2 Clean up files for trac feed.
505fbaa Merge branch 'master' of sirius.chem.vt.edu:psi4
ce19a36 Modify script for trac feed. Hide merge commits.
2e543ee Merge branch 'master' of sirius.chem.vt.edu:psi4
f3e7d2c -D can now be called from input file
b16e3a9 Merge branch 'master' of sirius.chem.vt.edu:psi4
cfb6f7b fixed bug affecting cim-cepa final energies
3fc07cd New script for the trac feed.
39f0e4a Merge branch 'master' of sirius.chem.vt.edu:psi4
f07ace2 -D gradients seem to work again
2633b76 Fix for bredators
3ff72ac Merge branch 'master' of sirius.chem.vt.edu:psi4
60de084 accidently deleted plugin_gpu_ccsd from master. putting it back
a3e8a17 accidently deleted plugin_df_ccsd from master.  putting it back
4f3e738 apparently i deleted plugin_libcim from the master as well as beta2.  putting it back.
740054a Merge branch 'master' of sirius.chem.vt.edu:psi4
721859f OpenMP'd DCFT; onto testing
5e067e8 Merge branch 'master' of sirius.chem.vt.edu:psi4
c90e5f3 Adjust heading sizes in docs and blend sphinx and psicode colors.
c336570 Corrected my name in the program version.
4c7e1eb Merge branch '4.0b2' of sirius.chem.vt.edu:psi4
fd2b8a6 Merge branch 'master' of sirius.chem.vt.edu:psi4
d0bed3e Merge branch 'master' of sirius.chem.vt.edu:psi4
472c1c8 working on plugin_cepa documentation
9d71e8f Merge branch 'master' of sirius.chem.vt.edu:psi4
f8bae25 Removed an unnecessary print from auto_fragments
0db5ea1 Resolves compiler warning
8592d95 Some work standardizing -D
2f0a238 removed df_ccsd, libcim, and gpu_ccsd from 4.0b2
8211192 Merge branch 'master' of sirius.chem.vt.edu:psi4
f5d1ddd Adds wrapper to MoldenWriter
7d0549a Merge branch 'master' of sirius.chem.vt.edu:psi4
6955ef4 Merge branch 'master' of h1:/var/git/psi4
954d55d Tightened up threshold for checking whether RFO steps are symmetric. Before this change, disylyether crashed if full_hess_every=0.
121dcbf Maybe fixed a small bug in wB97X-D
0d609a8 Merge branch '4.0b2' of sirius.chem.vt.edu:psi4
ee5dab7 Merge branch 'master' of sirius.chem.vt.edu:psi4
d26c7f5 Small documentation fix in DFT
76e4c43 Hotfix for high-memory DF-SCF gradients
d828c75 Merge branch '4.0b2' of sirius.chem.vt.edu:psi4 into 4.0b2
10eb789 Variable name conflict in OMP2 fixed.
c55e9ea Variable name conflict in OMP2 fixed.
ee1c6c9 Removing databases and logos for beta2 release
380aa12 Merge branch 'master' of sirius.chem.vt.edu:psi4
8dc2fad Update sapt4 test case for Thursday's variable fix
411ae5f Logo files ... as poster season is upon us.
758d80d updated options descriptions added beginnings of documentation added cepa_no_singles option and 'dci' as an energy routine
c3ff2a8 keyword cleanup in plugins
e0b3f8c cleaned up headers a bit
f708516 replaced hard-coded au-kcal conversion with physconsts value
3d2c990 Fix DFT table (descriptions > cell width)
31d7dca More format testing for website
5a42a68 Format testing for website
c49dbb8 Merge branch 'master' of sirius.chem.vt.edu:psi4
e4847e8 Latest version of script to export changesets for psicode
4111c55 Merge branch 'master' of h1:/var/git/psi4
8aeacce Merge branch 'master' of h1:/var/git/psi4
fc2f04c kept optimization flags from being overridden
c394e5f Make a clean valgrind in DF ints
89ba6b6 Merge branch 'master' of sirius.chem.vt.edu:psi4
d205b2d Added to wrappers.py to automatically detect fragments for use with SAPT0 for when the user doesn't specify fragments.
49a045b exit for reference != rhf
a3f8cfc changed cepa sort
4daeb79 Merge branch 'master' of sirius.chem.vt.edu:psi4
cc7468c Working on wB97X-D, committing for Rob
2926fb3 sapt = exch + elst + ind + disp for >=sapt2+ w/NO now, too
981e329 Merge branch 'master' of sirius.chem.vt.edu:psi4
b86af88 Test doc and script for psicode trac feed
d83e3d8 Small IO bug in blocked DFJKGrad, threaded V integral derivatives
3f54727 Merge branch 'master' of sirius.chem.vt.edu:psi4
59d42f6 Added new hack to DCFT, to allow CC guesses to be used in tough convergence situations.
85957b4 Fixed bug in true ROHF transformations, which were not being used thus far.
e763c00 Merge branch 'master' of sirius.chem.vt.edu:psi4
0b58cd8 DFT Gradients need the correct memory
d82b67c Merge branch 'master' of sirius.chem.vt.edu:psi4
f653873 Cleans up noise in symmetry_frame
1abf759 Whoops
db32a46 Merge branch 'master' of sirius.chem.vt.edu:psi4
cc50be4 double free
ae5c48a Merge branch 'master' of sirius.chem.vt.edu:psi4
268661b DFT Gradients Working
2eebc31 DFT Gradients Working
e950f54 revert commit
185d7ec Fixes in prep for DFT gradients
f3b5de5 removed extra cudaThreadExit()
7816722 holy unfreed memory, batman!
915e267 Fixes ROHF SCF gradients. Test case added to check RHF/ROHF/UHF SCF gradients
6c9c606 Merge branch 'master' of sirius.chem.vt.edu:psi4
5815bbe Updates samples
ab2f0eb Merge branch 'master' of sirius.chem.vt.edu:psi4
885d1c5 Minimal translation of last unincluded userman files into reST.
c99defb Fixed bug that was returning wrong memory for some linear second-derivative transformations.  Now acetylene will run with full_hess_every.
515ebde updated capabilities table
be7a0a4 Merge branch 'master' of sirius.chem.vt.edu:psi4
6ac0cd6 Updates docs
dc34cd6 scf_type df is default for df-ccsd(t)
063ee05 Merge branch 'master' of sirius.chem.vt.edu:psi4
e4959c5 Various updates related to PSIMRCC.  Added a test case for Mk-MRPT2.
e13c6a5 Made changes to the defaults for options D_CONVERGENCE and E_CONVERGENCE
d06d273 PLEASE EDIT Capabilities Table! This has recieved irregular updates. Add, subtract, elaborate, footnote, etc. the capabilities table in doc/sphinxman/source/introduction.rst . If you can vouch for a line, erase the UNVERIFIED in the last column.
486b499 Small doc fix, playing around with Broyden
991ed1a Merge branch 'master' of sirius.chem.vt.edu:psi4
f38b7fb Add more correlated methods to cbs(), update signatures of user python functions, make sure gradients return energy.
4d03f38 Modified the RFO step to resist tempting asymmetric, but downhill, steps in optimizations.  In the future, we may want to support this, but for now it just crashes if the point group drops.  Now we prevent that.
803f880 Merge branch 'master' of sirius.chem.vt.edu:psi4
a442056 decimal in wrong place -- fixed
6b8ab69 Add Appendices links to top of docs chapters. Split HF & DFT chapters.
9c53b9f Add aliases to scf energies: df-scf, rscf, uscf, roscf, hf, rhf, uhf, rohf. To see what this implements, run the following input file.
792aeac Thanks to Eugene, integrals now computed for correlated methods when reference is DF.
d0cf60c Add some PSI variables to ADC, make ADC and CCEOM return a value, and test that public methods run w/symmetry and return values.
c360be0 Add Shawn Marshall's dependency-builder script. "make doc" in objdir works.
956c597 Merge branch 'master' of sirius.chem.vt.edu:psi4
ccaeded DCFT code will throw if residual is diverging
8066a2d Merge branch 'master' of sirius.chem.vt.edu:psi4
c9a96e0 M06-2X not defined yet, remove from superfunctionals list
52dc3c3 Merge branch 'master' of sirius.chem.vt.edu:psi4
901849e standardized threading throughout
92193fd Merge branch 'master' of sirius.chem.vt.edu:psi4
81dc4c3 Merge branch 'master' of sirius.chem.vt.edu:psi4
e97f9dc M05-2X added
821fb11 Merge branch 'master' of sirius.chem.vt.edu:psi4
9a700f9 Psi variables for the SCF module, w/ definitions
c8368f9 Merge branch 'master' of sirius.chem.vt.edu:psi4
9ad229c Cleaned up description of the keywords in DCFT
a99022c Merge branch 'master' of sirius.chem.vt.edu:psi4
ea01472 Fixes issue with dummy atoms in Z-matrix
7d30fdf Merge branch 'master' of sirius.chem.vt.edu:psi4
ca0aec6 Updated the output.ref files for dcft4 and dcft5
ce8ec64 Added two dcft test cases that replaced old dcft4 and dcft5
9f23ebc Merge branch 'master' of sirius.chem.vt.edu:psi4
5d2d1ee Fixed handling of symmetry arrays for numerical frequencies, and documented this feature.
fd80a5d Perfect previous commit.
10909fd Added subtract to the Vector class.
bc1fad3 Merge branch 'master' of sirius.chem.vt.edu:psi4
7c3019d Switch to raw docstrings so don't need to escape latex in lib/python
8c8e29b Merge branch 'master' of sirius.chem.vt.edu:psi4
861c267 DFT Docs and some updates to the DFT UI
027ef7a 4 dots!
4285125 can choose to use packed (ac|bd) integrals or the full set.
de66a32 The case-insensitivity of the OS X filesystem can be really annoying sometimes.
e40ce72 Duplicate existing DFT test case, with new hooked-into-energy() notation.
1828acc Tweaks to newly added manual chapters. Converted CC chapter.
48d517f Merge branch 'master' of sirius.chem.vt.edu:psi4
16959a4 Code has reached a level of connectedness that adding dft to the procedures dictionary can crash the documentation build. This is a fix.
0acce56 Separate documentation scripts so that touching a test doesn't unnecessarily trigger long docs rebuild.
9603fe4 Merge branch 'master' of sirius.chem.vt.edu:psi4
0f7fd3c Translated the PSIMRCC LaTeX section into RST
925c947 Added the PSIMRCC manual
eaaa4a8 Forgot about the else statement. DCFT energy convergence is about 20% faster with F intermediate update
992a0a1 Added the F intermediate update for each microiteration in twostep algorithm in DCFT. This should speed up convergence quite a bit
0e044f6 Merge branch 'master' of sirius.chem.vt.edu:psi4
85cb25e Merge branch 'master' of sirius.chem.vt.edu:psi4
6c06d25 Adds MRCC documentation to sphinx
affff90 DCFT Gradient: Orbital response update is now more efficient. Both orbital and cumulant response use DIIS now
eb37969 Merge branch 'master' of sirius.chem.vt.edu:psi4
e0c2462 if scf_type df, and ao integrals weren't generated, generate them before transqt2()
be921dc Merge branch 'master' of sirius.chem.vt.edu:psi4
f27c803 Cleans up frequency displacement reporting
bfa9359 my ccsd(t) requires AO integrals, but they aren't generated if scf_type = df.  if this is the case, generate integrals with mintshelper
f8161e3 Added simultaneous algorithm for the DCFT gradient
2151124 This makes the DCFT gradient code output look better
3fa2bd4 Merge branch 'master' of sirius.chem.vt.edu:psi4
16f073f Built the documentation, which updated the samples.
2f4f9b1 Added code to map arrays like SOCC and DOCC into lower symmetry.  Currently used by SCF.
a22ab3d Merge branch 'master' of sirius.chem.vt.edu:psi4
7c05c99 Fixed cdsalclist bug for D2h which caused some frequencies to be missing. Added user-defined constraint forces for simple internals, i.e., you can constrain to a non-satisfied equilibrium value.
c5d3daf Merge branch 'master' of sirius.chem.vt.edu:psi4
b719bc6 Calling DFT from energy(), initial stage
c29a887 HF part of user manual added
a9ad76b Merge branch 'master' of sirius.chem.vt.edu:psi4
3459c3e Messed Lori up
44ee414 changed back some test code
c32bea4 mp2 no triples play nicely with low memory triples.  there is a super inefficient out-of-core transpose that will hopefully go away some time soon
4886d1f Merge branch 'master' of sirius.chem.vt.edu:psi4
2dfa739 DCFT now reads dertype keyword
ecf4ff8 PEP8-ify functional.py
b689823 Merge branch 'master' of sirius.chem.vt.edu:psi4
7505164 added a low-memory triples option
b0a7fb6 Reverted Jet's change from earlier.
93d5ad6 Merge branch 'master' of sirius.chem.vt.edu:psi4
54235bf Made ZMatrices more numerically stable, when there are linear bond angles.
c0b2765 Meta XC gradients added. In true PSI4 style, we have the hard bit coded before the easy bit.
32b055b Energy breakdown in SCF, fixed -D
99c0c36 Random devel conflict in v.h
3e026f7 Merge branch 'master' of sirius.chem.vt.edu:psi4
c2c3714 Random stuff
2dc62f6 Merge branch 'master' of sirius.chem.vt.edu:psi4
4aaa789 Autodoc for DFT. Incoporate documentation extracted from psi4 runs.
5e9725f Minor printing addition in grids.
9d4122e Merge branch 'master' of sirius.chem.vt.edu:psi4
449810d C not needed for KE density anymore (Chain rule wins again)
05898bc M05 fully working for RKS
3ec365c 4-way GDB runs almost down to assembly, but we've got M05
e14864d Merge branch 'master' of sirius.chem.vt.edu:psi4
c4c6207 improved printing and robustness of interfragment coordinates
267653e Merge branch 'master' of h1:/var/git/psi4
891b86e Merge branch 'master' of sirius.chem.vt.edu:psi4
35bf528 sphinx docs build in objdir ... completely
8e48d72 Finished debugging the cartesian three-center overlaps, pure overlaps are still fubared
53721b6 Merge branch 'master' of sirius.chem.vt.edu:psi4
1e94fcf Added norm() to the Vector class.
fc85a0d Switched B97* functionals over to generic CFunctional
784a4d3 Tiny bug for spin-polarized B_C correlation functionals
1d6349f Merge branch 'master' of sirius.chem.vt.edu:psi4
f35ced6 Metas semi-debugged
302519b Fixed another bug in the three center overlaps
cc9e977 Merge branch 'master' of sirius.chem.vt.edu:psi4
085d231 Better wPBE coded, wB88 and wPBEsol added
f6cfe6d Merge branch 'master' of sirius.chem.vt.edu:psi4
4663967 Resolves issue with noise in linear molecules breaking linearity
4caf8a0 Fixed a bug in the three center overlap integrals
c66ba5c sphinx docs build in objdir ... mostly
d22d8b2 Merge branch 'master' of sirius.chem.vt.edu:psi4
6b0ae74 Merge branch 'master' of sirius.chem.vt.edu:psi4
1f45057 Start updating sphinx makefiles
60ad39e Merge branch 'master' of sirius.chem.vt.edu:psi4
5ba15d5 Add module descriptions back into sphinx docs.
26853df New constructor for Mints
03ec802 Merge branch 'master' of sirius.chem.vt.edu:psi4
f09ad0e Merge branch 'master' of sirius.chem.vt.edu:psi4
54d54ce Fixed dir names in the psimrcc test cases.
fdaf79d peace out, plugin_localcc
d5b69e4 changes to plugin_ccsd_serial so it will work with libcim.  that makes plugin_localcc obsolete.
1eef59b Added back the psimrcc tests for the Mk-MRCCSD(T) code.
60fbac0 Fixed bug that affected the Mk-MRCCSD(T) energy.  The code used the abs function, the fix was to change every call to abs to std::fabs.
fed1a01 Adding M05, sort-of-maybe-working, small fix for KE density in points
6e0d0b4 changes to cepa/localcc/libcim plugins to reflect additional functions in wavefunction
515210a Added a few functions for CIM computations.  If they exist in wavefunction, then any correlated method can use them.
324c0b3 Fixes mrcc1 test case
250931d Merge branch 'master' of sirius.chem.vt.edu:psi4
5cb1697 Custom DFT Functionals and DFT_ALPHA option
9cad114 Remove test of interim dft aliasing
0cfda9a What was I thinking
ea31157 Merge branch 'master' of sirius.chem.vt.edu:psi4
f9c8d64 (1) SAPT driver is symmetry tolerant, (2) dfmp2 & dfcc --> df-mp2 & df-cc, (3) misc code hyperlinks in docs.
5ee2c28 Merge branch 'master' of sirius.chem.vt.edu:psi4
c8e6961 LHF Work
575da01 Merge branch 'master' of sirius.chem.vt.edu:psi4
4c7cadb started adding symmetry check on interfragment coordinates in multi mode
4f4a126 Merge branch 'master' of sirius.chem.vt.edu:psi4
95154da what I changed before doesn't work - for now we need displacements along all coordinates to get hessian.
184b5ef Merge branch 'master' of h1:/var/git/psi4
73a211a Update docs
7ec67a4 resolve samples conflicts
dcb0f43 samples update
ebb50c7 Merge branch 'master' of sirius.chem.vt.edu:psi4
8aa7419 Merge branch 'master' of sirius.chem.vt.edu:psi4
0141a29 Adding Meta correlation functionals (not tested yet), and small fixes
abf3ab3 added has_option_changed to plugin_libcim pymodule.py
31cca34 Merge branch 'master' of sirius.chem.vt.edu:psi4
befaa9a Resurrected the old STABLE code, for testing purposes only.  I'm almost done writing an improved version in the HF class itself.
00fe2d1 Stubs for B97/M* correlation functionals added
524eee6 This battle station is fully operational.
afe557a Don't use B3LYP for about 10 hours, everything else runs like a corvette
afca4f0 Merge conflicts
3839d36 Alphabet soup with functionals
a180f1c Merge branch 'master' of sirius.chem.vt.edu:psi4
df29f6d Revert docs version. Add import warnings to main driver files.
24051cb Merge branch 'master' of sirius.chem.vt.edu:psi4
9b255e5 more tiny doc changes
71822d1 added std::string write functions to intcos
bc63d3f Merge branch 'master' of sirius.chem.vt.edu:psi4
0730d30 removed some of the plugin blocks from read_options.  they aren't necessary now with the new pymodule.py approach
df2274a Merge branch 'master' of sirius.chem.vt.edu:psi4
aa9ea01 eliminated a keyword
1fa1540 Merge branch 'master' of sirius.chem.vt.edu:psi4
0cea85b plugin_libcim documentation
b2440d1 Remove obsolete sphinx doc directory
2c24393 Merge branch 'master' of sirius.chem.vt.edu:psi4
a00c588 only do necessary displacements for frequencies during optimization
7d310e3 cim computations can be run with plugin_cepa, so cepa(n), acpf, aqcc, and cisd should all work.  also, cleaned up some documentation
d91b93a Added test case cc21: ROHF-EOM-CCSD analytic gradients.  All EOM-CC codes now up-to-date in PSI4.
fb0bcff HJS variant of wPBE implemented
9a07bbe HJS variant of wPBE implemented
53796e8 Fix circular import between proc.py and wrappers.py by moving function to procutils.py. Other changes are just PEP8 compliance.
f724a19 Merge branch 'master' of sirius.chem.vt.edu:psi4
f6cc52b Merge branch 'master' of sirius.chem.vt.edu:psi4
ba14bc0 New tests cases for CC properties.
41d7e9c Finished initial version of property() function, including test cases.
e9131e4 Final round of documentation infrastructure work.
16b829a Working on property() function.
a758060 Merge branch 'master' of 10.0.1.2:/Users/crawdad/src/psi4
dbaff87 Working on property() function.
ff56e76 Merge branch 'master' of 10.0.1.2:/Users/crawdad/src/psi4
2b7886a Merge branch 'master' of sirius.chem.vt.edu:psi4
60bcc6a Merge branch 'master' of sirius.chem.vt.edu:psi4
495d6aa DFT Work
990d1c0 XC Gradients implemented
f0e7618 Documentation work. Plugins now auto-documented.
381feae Fixed a magic bug in PBE_C
c122688 Work on functional.py
60e6952 Woot, 30,000 lines written in 15 minutes. MATLAB FTW.
9ece8f7 MATLAB added back to libfunctional
7caee3e the beginning of sphinx documentation for plugin_libcim
37ce840 Merge branch 'master' of sirius.chem.vt.edu:psi4
e7cbd97 DCFT cumulant response iterations now use DIIS
2119b62 Merge branch 'master' of sirius.chem.vt.edu:psi4
7b15d36 changed natural orbital options to match those in the sapt code
8809033 drive plugin_ccsd_serial with pymodule.py.  also, removed procedures run_plugin_ccsd_serial and run_cim from lib/python/aliases.py since these are both defined in the pymodule.py in each plugin's directoy
a126bdc whoops shouldn't have added these
83fabf6 drive plugin_gpu_ccsd with pymodule.py
1c98e2d drive plugin_df_ccsd with pymodule.py
3355e3a drive plugin_cepa with pymodule.py
47b543c Small bug in occupation flipping in v.cc
79781ca wS working
5ea4917 GGA exchange functionals are ninja again.
e91c666 Misc. formatting for manual, add dcft to opt table.
086ea8c Merge branch 'master' of sirius.chem.vt.edu:psi4
614b64f Updates to the user manual. optking section added. psi variables auto-doc'ed again.
56f049c Merge branch 'master' of sirius.chem.vt.edu:psi4
ffa0e45 DCFT Gradients: Orbital response equations now use the orbital response from the previous macroiteration as a guess.
55d438a Merge branch 'master' of sirius.chem.vt.edu:psi4
2411a4b Optimize now knows how to optimize geometry with DCFT
245de19 changed INTCOS_GENERATE_EXIT back to an optking option.
f7ccc3e Merge branch 'master' of sirius.chem.vt.edu:psi4
62a9b5e hopefully this fixes the libtrans/transqt2 long/int issue
5ccdff9 Merge branch 'master' of sirius.chem.vt.edu:psi4
e85976c Fixed a bug in the DCFT gradients
9a16ca3 come on, rob.
3c36e3a Added ability to mv/cp files to or from scratch, with proper scoping and PID
70d10af Merge branch 'master' of sirius.chem.vt.edu:psi4
97600fe DFT Work
82e4dff Adding wPBE (initially)
a8dbcb5 Added ability to mv/cp into or out of scratch, with dynamic PID
c210850 Merge branch 'master' of sirius.chem.vt.edu:psi4
189f335 Deriv computes the correct DCFT energy gradient, at least on small molecules I tested. Had to fix few bugs for the open-shells
a778225 DCFT Gradient: The density is now dumped correctly to the IWL buffer
ea1fa95 Merge branch 'master' of sirius.chem.vt.edu:psi4
a33ac06 Added to opt.tex userman pages. Fixed bug in full_hess_every in optimize driver. Changed intcos_generate_exit to a global option so that intco.dat doesn't get erased if user wants it.
355814f Manual progress- allow expert keywords to be subsectioned and force subsections to be displayed in the order given in read_options.cc
a77db23 DFT Functionals now def'd in Python
aecb148 Merge branch 'master' of sirius.chem.vt.edu:psi4
a16ba30 Pass through read_options for documentation
7f31dcf Merge branch 'master' of sirius.chem.vt.edu:psi4
ac986e6 Sections in DETCI options
20ead91 Merge branch 'master' of sirius.chem.vt.edu:psi4
c67f6aa Useless commit
b8eca8b Merge branch 'master' of sirius.chem.vt.edu:psi4
43c191a More DETCI sphinxman work
39e38d6 More work on DFT
75eb097 Merge branch 'master' of sirius.chem.vt.edu:psi4
f4ae5a7 Manual work- (1) subsections of module keywords (2) seperate html user and prog man
0b5faa0 Work on DETCI sphinx docs
8e015a2 Merge branch 'master' of sirius.chem.vt.edu:psi4
7dc5a46 Massive push on DFT
3f4e9de DCFT Gradient: Fixed a million of bugs in OOOV and VVVO densities. The density is now dumped to the DPD file
2d9755c Small fix in the plugin_backtrans
02a97d8 Merge conflict
c721d1f New DFA Functional library
2e8eb4e Merge branch 'master' of sirius.chem.vt.edu:psi4
a1da9ea Manual progress- main basis set table.
18fffd4 Merge branch 'master' of sirius.chem.vt.edu:psi4
e893b68 DCFT Gradients: Added energy-weighted, OOOV and OVVV density matrices.
ac23dfa fail
7d3d96c Merge branch 'master' of sirius.chem.vt.edu:psi4
2a87e96 Restored the backtransformation plugin, which required some minor libtrans hacks.
6a550df Added an example subsection to the PSIMRCC section of the manual
cbcb82d Merge branch 'master' of sirius.chem.vt.edu:psi4
195bdf4 Fixed DPD buffer overflow.  Hopefully.
b4bd9da fixes for manual
a3e9fa4 Merge branch 'master' of sirius.chem.vt.edu:psi4
427f71f progress on manual. tweak some math in code to be both latex and reST compliant.
2dd910e Merge branch 'master' of sirius.chem.vt.edu:psi4
b4b049a Merge branch 'master' of sirius.chem.vt.edu:psi4
73bddb3 Updated the MO integrals plugin to reflect the new LibTrans standard.  Template has also been updated.
0293871 Switches libmints .get to operator() use
dabde62 Fixed some inequality handling in libtrans, so that memory is handled properly.
91ee4c1 DCFT Gradient: OO and VV MO Lagrangian is working
80419ec Merge branch 'master' of sirius.chem.vt.edu:psi4
961067e The default DCFT algorithm is now twostep
cfa7a4b Fixed the unrelaxed density
9d4e67b Fixed the way the <OV||OV> integrals were used in DCFT
8851050 Libflame is not required for elemental
56350ce Adds libmints wrapper for diagonalization
c2b4893 Elemental diagonalization; need to add libdist and libmints versions
3d1aa7a Quiets the compiler
88fd1ed Commit before messing up the <OV||OV> integrals in the DCFT code
4b3a877 Adds elemental and libmints matrix multiply
224c1b1 Working on elemental wrapper
c6f3a62 Merge branch 'master' of sirius.chem.vt.edu:psi4
9edaef6 Further Sphinx documentation and clean up a few read_options comments that were confusing auto-doc.
b81785a Fixed the problem that caused the Mk-MRCCSD code to disagree with previous versions of psi.  The (T) code is still not correct.
1cefcef Merge branch 'master' of sirius.chem.vt.edu:psi4
fb5e17e Better Makefile for documentation and update docstrings.
85d1d20 use sos-mp2 1-pdm to define cim virtual spaces.  df+laplace gives N^4 scaling and we don't need to store the mp2 amplitudes
c4b11d8 Merge branch 'master' of sirius.chem.vt.edu:psi4
ee3bfbf Quiets compiler complaints when using MPI
5607588 Merge branch 'master' of sirius.chem.vt.edu:psi4
059afc0 New unified userman and progman in Sphinx. Not all latex userman chapters converted yet. Also, directory under lib to collect scripts. Sorry, this probably will break make userman, but only because the autodoc scripts were git mv to preserve history.
e095da3 Clean compile with MPI on Ubuntu (Madness required C++0x support as well)
a1c9746 DCFT Gradient: X intermediate is renamed to Y. X now uniquely stands for MO Lagrangian
11fc675 Merge branch 'master' of sirius.chem.vt.edu:psi4
c65221f run_plugin_libcim_parallel uses mpi4py to do cim-ccsd(t) calculations in parallel
fc9088d Merge branch 'master' of sirius.chem.vt.edu:psi4
289206e Temporary aliases for energy('b3lyp') and energy('b3lyp-d')
706bb3c Merge branch 'master' of sirius.chem.vt.edu:psi4
9571343 PK memory check was looking at doubles not bytes
2d39046 Merge branch 'master' of sirius.chem.vt.edu:psi4
428f0f2 DCFT Gradient: The response equations are working
652e7fe Throws when unknown functional is requested
6e2b0e8 Merge branch 'master' of sirius.chem.vt.edu:psi4
eec27cf Move string comparison to use strcmp
ca3f685 Merge branch 'master' of sirius.chem.vt.edu:psi4
2793b12 use the new sandbox for plugins.  cim-ccsd(t) is now called by energy('cim-ccsd(t)')
a562c61 Merge branch 'master' of sirius.chem.vt.edu:psi4
5e9bb59 DCFT Gradient: Residuals for cumulant response are correct
a0cf995 DCFT Gradient: Welcome back, X and T intermediates
2e22cc2 Shows a different approach to libmatrix design
e09818f DCFT Gradient: G and F intermediates are working
beb2b5c Provides access to the raw argc and argv, needed by some sample code I'm writing.
e0b51de Merge branch 'master' of sirius.chem.vt.edu:psi4
c418e04 Merge branch 'master' of sirius.chem.vt.edu:psi4
b73903d Merge branch 'master' of ganymede:/Users/crawdad/src/psi4
5d200bc Working on property().
1b17235 Working on property().
7799fc2 Merge branch 'master' of sirius.chem.vt.edu:psi4
bd30bed I disabled lmp2.
2567746 Merge branch 'master' of sirius.chem.vt.edu:psi4
1047337 DCFT Gradient: Perturbed tau works
b6ad662 Merge branch 'master' of sirius.chem.vt.edu:psi4
49dc58f I added libmatrix.
bb02597 Merge branch 'master' of sirius.chem.vt.edu:psi4
37f3776 DCFT Gradient: Cumulant reponse guess is working
fb203e2 total energy is not correlation energy
17c10ff fixed bug fix caused by last bug fix
ad839fa DCFT Gradient: the strcture of macroiteration is now set up, everything is ready for the cumulant response
c62093d turns out ndoccact is not always greater than natom.  how about that.
c397661 override symmetry in run_cim. this allows cim database runs. eventually, i'll make cim symmetry tolerant
029d40a run_cim returns total energy, not just correlation energy
b9cbe53 Merge branch 'master' of sirius.chem.vt.edu:psi4
d66378b Mock-up of Latex manual chapter (SAPT) in Sphinx. Lose some control over option formatting, but gain indexing and better hyperlinking.
5f2bfa5 cim (t) gets its 6-fold a<b<c symmetry back.  that was way too confusing.
0e1106b Removes extraneous printing
fb016cc DCFT Gradient: Coupling intermediates are working for cumulant response
de0e773 Revert "Clean compile libtrans"
acdd3bf Removes psimrcc_ccsd_t-1 from tests/Makefile.in, was not added to configure.ac
5a576de Revert "Clean compile libsapt_solver"
dd16803 Revert "Clean compile libdpd"
01a7c45 Clean compile libtrans
74a7ecc Clean compile libsapt_solver
8f1d7f5 Clean compile libfunctional
2ff3d11 Clean compile libdpd
3bf26fe Working on property().
a972e97 Merge branch 'master' of ganymede:/Users/crawdad/src/psi4
b9475dd Merge branch 'master' of sirius.chem.vt.edu:psi4
4d6b2f0 Merge branch 'master' of sirius.chem.vt.edu:psi4
230bab8 Merge branch 'master' of sirius.chem.vt.edu:psi4
6507e9f Merge branch 'master' of sirius.chem.vt.edu:psi4
0a1f499 can call the cim procedure with run_cim('ccsd') or run_cim('ccsd(t)')
7ae0d02 Merge branch 'master' of sirius.chem.vt.edu:psi4
68635be DCFT gradient: Orbital response stuff is working
8e8ec79 Merge branch 'master' of 10.0.1.2:/Users/crawdad/src/psi4
5a99454 Corrected constructor call to MintsHelper to avoid too much printing.
3e99bd7 Merge branch 'master' of sirius.chem.vt.edu:psi4
88ed065 Working projectsion?
221ee02 Merge branch 'master' of sirius.chem.vt.edu:psi4
8dc5c26 New plugins come with a Python sandbox. Can import plugins as Python modules.
4f2459d Working on getting EOM-CC properties working (again).
d4c588d Merge branch 'master' of sirius.chem.vt.edu:psi4
e0cdc9a working cim-ccsd(t) triples code. this algorithm is alot slower than that in plugin_ccsd_serial, but i haven't figured out a better way to do things yet.
3eec91b Activated the psimrcc_ccsd_t-1 test.
24dba3f Added the psimrcc-ccsd_t-1 test case.
a34620d Merge branch 'master' of sirius.chem.vt.edu:psi4
6173039 Fixed the Mk-MRCCSD(T) code.
3f1e597 triples threading is fixed - at least for the RHF case.
fa3c609 Fixed the psimrcc-sp1 test case.
d217e3c Add empty dclean target for included boost so make dclean will work in objdir
3b62376 DCFT Gradient: VO Lagrangian works
6c0ab97 Working on conversion of PSI3 EOM property codes to PSI4.
e0fc25a Better commenting..
64bcb25 New ccsort replacement plugin.
c98c9a1 Merge branch 'master' of sirius.chem.vt.edu:psi4
e5cf20f Libtrans improvements.  Added ability to reuse intermediates, and to rename output DPD buffers.
e9f8a96 Fixed conflict
ec6d269 Pthreads trick doesn't work (options not read yet)
e7fe2ae Merge branch 'master' of sirius.chem.vt.edu:psi4
33528a2 add missing header
61ed5d2 run_cim should be ready to go
27352ea added run_cim procedure to aliases.py
84b8e7b modified version of plugin_ccsd_serial that works with libcim
2d0e3ab Merge branch 'master' of sirius.chem.vt.edu:psi4
abd7089 added molecule.clone() as a callable python function
cdf3132 Back out failed update
8ceea1a turn down threads to 1 in ET_RHF if HAVE_MKL
e15d6d9 Merge branch 'master' of sirius.chem.vt.edu:psi4
af3a601 irc printing
ec5e54e added a coupled of functions to oeprop so i can compute mulliken charges with a custom Da_so
45cd31a Merge branch 'master' of sirius.chem.vt.edu:psi4
76a1d23 Pthreads now controlled
460e5c7 Merge branch 'master' of sirius.chem.vt.edu:psi4
d62f8d3 DCFT gradient: OV Lagrangian is working
fb23f3c Merge branch 'master' of sirius.chem.vt.edu:psi4
ead1ffb Avoid mixed dft/scf gradient calculation when calling dft gradient
3b96ce6 2 really really tiny changes to libtrans.
1c3c53d Merge branch 'master' of sirius.chem.vt.edu:psi4
4a4313d implemented single-environment CIM (SECIM)
5de2092 Merge branch 'master' of sirius.chem.vt.edu:psi4
dd51abd Removed extra spaces that made the sadlej bases unusable. No spaces are allowed after shell description, e.g., "S    9 1.00".
a049255 New makefile for omegas
fc83916 Wrong makefile for omega functionals
6b7176d Merge branch 'master' of sirius.chem.vt.edu:psi4
2743205 wB97 unstable on intel
2218a48 Merge branch 'master' of sirius.chem.vt.edu:psi4
dd2a075 Few python/optking interface fixes. Specifically, 1.  Properly exits with error when using sow with analytic gradient 2.  opt(), grad(), and optking hold same iteration number internally 3.  optimization summary prints all the convergence criteria 4.  can specify string irrep 'b2' instead of int 4 5.  subsection optking options in read_options 6.  move optking-specific options from globals to optking module
4ca4d5b Merge branch 'master' of sirius.chem.vt.edu:psi4
dc81d3f Much DFT work
5d58e38 Added wS, wB, better wB97* kernels
ea8f33e Added wS, wB, better wB97* kernels
be2decf Merge branch 'master' of sirius.chem.vt.edu:psi4
d21ddc4 Touch of frac
c9acffa Merge branch 'master' of sirius.chem.vt.edu:psi4
b343340 DCFT gradients: Generalized densities seem to be working
c2c0e97 builds virtual space for each cluster.  performs quasicanonicalization so the usual cc equations can be used within each cluster.  uses libtrans to transform integrals to each local truncated space.
31405e3 Fixing Spin Contamination metric for FRAC
7796a4b Remove unnecessary dependencies and presort all the edits in database script.
1eea5df Add sow/reap page to sphinx doc.
ddf7c3e parrish_beers--
efc06b9 Merge branch 'master' of sirius.chem.vt.edu:psi4
6025c95 New guess type in CIS
3115a83 BasisSet class is smarter at knowing its name.
cf327a9 resolved conflict
42b7eec Ready to build the density in DCFT Gradients
1ff05c5 Added the placeholder for the DCFT gradients
5e448ed Merge branch 'master' of sirius.chem.vt.edu:psi4
6bf652e Updates Python classes to Python new style
b8c9417 Merge branch 'master' of sirius.chem.vt.edu:psi4
54b05db Enable docstrings to be extracted from PsiMod. Add "docstring" placeholders.
98a2753 Changes to built sphinx docs
6bd6f64 More Changes to the Outputting Format;
7a4812c Merge branch 'master' of sirius.chem.vt.edu:psi4
ed684a9 Emergency chkpt initializer for CIS code (avert your eyes)
21620e2 Exact diagonal added to CIS
e69c89e Merge branch 'master' of avcopan@h1:/var/git/psi4
243c50a Transition State Optimization Test Database Added; IRC Step Function Altered (output function added, stopping keyword added, constrained optimization algorithm improved)
977ac20 (ia|ia) preconditioner implemented with DF
968eb47 finished defining clusters of interacting occupied orbitals
9c29b6a Document and PEP8-ify qmmm.py. Supress input file printing for more databases.
9a25cb0 PEP8-ify database files
2eae3a4 Add auto-documentation of database docstrings to sphinx system.
802fd74 Add sticky sidebar TOC to python doc
b1d569e Merge branch 'master' of tjb99986@h1:/var/git/psi4
036fd4c test
9d9423c test
d779a4e remove test line
7ba6847 changed configure.ac just to test checkin
dcdc560 beginnings of clusters-in-molecule code.  the boys localization is done and could be ripped out for any other purposes.
88f2754 I've documented database in four markup formats now. Removing all but one.
6b69ba6 Merge branch 'master' of sirius.chem.vt.edu:psi4
fd394e7 Add Sadlej LPolX family of basis sets for Taylor Mach and RAK.
8ff04c6 Merge branch 'master' of tjb99986@h1:/var/git/psi4
512a2c6 Line 544 `` ULI Iab_memory = naocc * (ULI)navir;" is changed as, `` ULI Iab_memory = navir * (ULI)navir;". I believe a bug is killed.
afb8d1f Patch-up to make previous changes work.
524cda9 Merge branch 'master' of sirius.chem.vt.edu:psi4
2876486 Document and PEP8-ify input.py and molutil.py (renamed from molecule.py to avoid confusion with class).
4eb76e6 Updated the PSIMRCC input file
d655fd5 Merge branch 'master' of sirius.chem.vt.edu:psi4
ceb4de3 Added references into the text for Mk-MRCC and Mk-MRPT2 theories
646e72f Merge branch 'master' of sirius.chem.vt.edu:psi4
e115198 Removed comment from bottom of LaTeX file
0f149c4 Merge branch 'master' of /var/git/psi4
e6cba18 added Makefiles for tests
13626c7 First draft of PSIMRCC documentation
42e38cf Merge branch 'master' of sirius.chem.vt.edu:psi4
9f00e75 added keyword to allow changed geometry convergence values, but still flexible application of them.  By default, does not change the behavior Lori recently added.
c8b51ca When running in SINGLE mode for multiple-fragment optimizations, fixed interfragment coordinate generator to include all symmetry-equivalent interfragment coordinates, preventing symmetry breaking.
9422b9f Merge branch 'master' of sirius.chem.vt.edu:psi4
84840e4 renamed DiagonalizeOrder enum
7204d65 Merge branch 'master' of sirius.chem.vt.edu:psi4
58e7a69 Removed unnessisary text in energy message for steepest descent method.
d8dfebb Merge branch 'master' of sirius.chem.vt.edu:psi4
b30af5b Merge branch 'master' of sirius.chem.vt.edu:psi4
42c2c1b Document and PEP8-ify util, procutil, text, psiexceptions, aliases
1e924a9 Comment and PEP8-ify util.py and pubchem.py
2dd831f Merge branch 'master' of sirius.chem.vt.edu:psi4
6c3db69 New QCSCF sandbox for Rob.
d1fafa8 Merge branch 'master' of sirius.chem.vt.edu:psi4
e80d6a2 Added documentation for run_psimrcc and run_psimrcc_scf functions
0f14b96 scale_os and scale_ss were renamed
c4153ad Merge branch 'master' of sirius.chem.vt.edu:psi4
01f73a5 Backtrack on bad idea.
9845ca4 Merge branch 'master' of sirius.chem.vt.edu:psi4
ab09f81 proc.py documenting and PEP8-ifying
957a9aa Actually have to call svd to get an svd. How about that
ce3df7d RC-PS seems to be working (not optimized yet)
f1d4230 Merge branch 'master' of sirius.chem.vt.edu:psi4
5673290 Fix shifts initialization in CGRSolver
197ba3d Fix shifts initialization in CGRSolver
fd7f0ab Completely overhauled the MOSpace object, making custom spaces much easier to implement.  IWL output with arbitrary spaces now permitted.
81d1e8e Merge branch 'master' of h1:/var/git/psi4
1ba6c21 added frequency tests ; weren't they already in there?
bd1b813 Added PSIMRCC and PSIMRCC_SCF to the driver and proc python files.
c79897f Fill in docstrings for driver and aliases.
024f89e DF != PS
abab8c6 Merge branch 'master' of sirius.chem.vt.edu:psi4
ac7faaa RC-PS code sort-of added. Meaning, it compiles.
57e4b7b Still merging in my changes with Rob's.
09704e2 Merge branch 'master' of sirius.chem.vt.edu:psi4 Fixed typo relating to PS/PK in if statements Conflicts: 	src/lib/libfock/jk.cc
d23f603 Initial implementation of batched PK algorithm in LibFock.
617bef4 Merge branch 'master' of sirius.chem.vt.edu:psi4
2885691 LR-PS code added to JK
f831e75 Add configure test for sphinx. Auto-build sphinx html and pdf documentation along with userman. To install sphinx on Mac, do "easy_install sphinx".
381e11b use cudaThreadExit() during gpu cleanup
c21f3be Merge branch 'master' of sirius.chem.vt.edu:psi4
581c1db Merge branch 'master' of sirius.chem.vt.edu:psi4
1008008 Would help if I actually checked-in the built documentation files
69d020b nothing actually changed, i just want to prove i know that 48+228 is not equal to 270
7668a12 added sample input and reference output
429ccdb GPU CCSD.  This code is applicable only to smaller systems.  The largest I've tested so far is (H2O)12 in cc-pVDZ (nmo=270, o=48, v=228).
4158ae7 Merge branch 'master' of sirius.chem.vt.edu:psi4
0a98972 Merge branch 'master' of sirius.chem.vt.edu:psi4
7d54818 Few straggling edits so as to actually work
04b053b Bytes aren't doubles noob.
586477f Merge branch 'master' of sirius.chem.vt.edu:psi4
222b894 Work on sphinx psithon documentation
34cf252 PSJK work, small bug in RCIS
1bcd26d Adding AD analysis/NOs back to CIS
0f0c77e Whoops
ef8ab58 Improvements for delta-type vectors in JK
fe957cf Whoops, broke the tip, gotta zero your potentials in each iteration
7256758 Merge branch 'master' of sirius.chem.vt.edu:psi4
dde15ee Working on generalizing JK
b74a9c9 modified matrix1 test to standardize phase of eigenvectors so that test passes on all architectures (BLAS routines)
830bcf3 Playing with Rayleigh preconditioner
ba24f41 Merge branch 'master' of sirius.chem.vt.edu:psi4
5e63fea Merge branch 'master' of sirius.chem.vt.edu:psi4
8d9836a Psithon documentation work. Moving sphinx directories to doc/userman
e2ddba1 Subspace preconditioner is exactly singular on first iteration
e844d9f Rayleigh iteration eigensolver improved
2b9f875 Fixed a typo
88d95bf What was I thinking
0c9e49d Initial cubic convergence eigensolver implemented
dab8544 Work on Eigensolvers
aee20db Fixes unsigned compared always being >= 0 warning
4cb447d A bunch of updates to prepare for some F12 coding.
724e7b0 Deleted OrbitalSpace from libmoinfo. It isn't used and caused me much grief over the past two days.
6e7a4a7 No, Rob.
fc36351 Working on orthogonalizations
ad9f781 Working on orthogonalization routines
f4b7d86 Merge branch 'master' of sirius.chem.vt.edu:psi4
4c80955 Alt procedure for RR-CIS
214ab91 Timers in RR-CIS
250cdaa Merge branch 'master' of sirius.chem.vt.edu:psi4
f7c71b3 Vector::print not obeying FILE*
859e8f1 Rank-reduced CIS implemented
e05301c Faster derivative integrals, by applying the same magic to the compute_shell_deriv1 code as that found in compute_shell.
715b1e2 Merge branch 'master' of sirius.chem.vt.edu:psi4
8f93db2 Some fooling with DFT
dbd923b Merge branch 'master' of sirius.chem.vt.edu:psi4
044fe75 Docs are now built with pdfLaTeX, if available.  Samples updated.
5047806 Updates tests/cc1 to be correct (test was failing but not being caught)
89705d1 Small changes to FRAC
5b73534 Merge branch 'master' of sirius.chem.vt.edu:psi4
ee19fc6 Merge branch 'master' of sirius.chem.vt.edu:psi4
b48ce09 New documentation for wrappers.py, rest are temporary sphinx files.
c63ba01 Fixed according to such the newer version of libraries as libmints.
948a4ff Merge branch 'master' of sirius.chem.vt.edu:psi4
31414b4 Fixed small typo that prevented convergence criteria from being set.
183f315 Merge branch 'master' of sirius.chem.vt.edu:psi4
5824f32 Changes Vector to use std::vector for memory management.
33d1b20 Merge branch 'master' of sirius.chem.vt.edu:psi4
8e71028 Add script pep8.py as python style guide check. wrappers mostly passes   pep8.py -r --ignore=E501 wrappers.py databases pass           pep8.py -r --ignore=E501,E221,E222,E241,E201,E202 MINE.py
ebc4960 Suppress some database printing that arose when Input File echo moved to python
a713cec Compress and correct optimization printing
c516fa4 Change references for failing opt test cases to values from highly converged job (max_energy_g_convergence 8 & max_force_g_convergence 6)
91cb69f Initial version of QCSCF code.  Many improvements to follow, hopefully.
d713c76 Merge branch 'master' of sirius.chem.vt.edu:psi4
bdcf1e8 New diagonalization options for Matrix.
76b9c75 CPHF/etc can now dynamically redefine the reference
e7e425d Merge branch 'master' of sirius.chem.vt.edu:psi4
d2d6219 Tunable convergence for CPHF
e009792 Maybe implemented LSDA-TDDFT
8ab7520 Commented out some extra printing in LibFock's JK engine.
0956717 Corrected make error in which shifting of header dependencies prevented even simple "make clean" from completing with explicit inclusion of DODEPEND=no.
bf45e96 Merge branch 'master' of sirius.chem.vt.edu:psi4
7e9dbf6 Added projection of hessian which gives much faster convergence. Changed default optimization options for consecutive backsteps and Hessian guess. Removed lindh hessian guess.
d660e57 if we ran on the gpu, cleanup the gpu memory and pinned cpu memory once the job is done.
d931e83 small changes to threaded triples.
258705d Merge branch 'master' of sirius.chem.vt.edu:psi4
6f025cc Bad convergence norm in CG
10fd03c Jet decided to make SOBasis::init defecate all over the output file.  Not cool.
6bc418f Hooks for TDDFT
566b1ca DIIS now converges to the machine epsilon again
790332a Shells for TDDFT/TDA/CPKS Added
b063903 You can now psi4 -i output1.dat -o output2.dat
1d5902f User can override .psi4rc/doesn't need one if PSI_SCRATCH environment variable is set
d063cdb eliminated an o^2v^3 gemm and ov^3 I/O.
31d80f4 Merge branch 'master' of sirius.chem.vt.edu:psi4
f9d2cae eliminated one o^2v^3 term and one read/write of the residual.
c807914 Merge branch 'master' of sirius.chem.vt.edu:psi4
cb5386d Oops.
5804de9 took diis out of ccsd.cc.  changed all loop copies and adds to dcopy and daxpy in ccsd.cc. pulled some trivial operations out of inner loops in triples.cc.
da45ad4 Merge branch 'master' of sirius.chem.vt.edu:psi4
0a08b5b Small regex bug fix in preprocessor
78734f6 Merge branch 'master' of sirius.chem.vt.edu:psi4
3bf6a13 Fixed -n flag for thread count
dace6b7 Fixed -n flag for thread count control
1b17f92 Merge branch 'master' of sirius.chem.vt.edu:psi4
a0ad431 Brings ability to add basis sets together
51d8240 Merge conflicts
a652b55 if not enough memory to thread triples, switch algorithm to one where we let mkl thread dgemm
e6f006c DFT XC Potential moved to libfock
5717f50 eliminated some redundant integrals from cc sort and solver.
740f66a Merge branch 'master' of git@sirius.chem.vt.edu:psi4
a64c076 added a function to change the unit number on a file.
a14160a Molecule print no longer reports unique atom list
b694036 Merge branch 'master' of sirius.chem.vt.edu:psi4
839ea4c More work towards MRCC gradients.  Densities, look good.  Lagrangian looks OK, orbital lagrangian is still a problem.
2d90481 Merge branch 'master' of sirius.chem.vt.edu:psi4
72f2293 Almost forgot my quote
e75dcc6 Removes boost::shared_ptr overhead from BasisSets vector of GaussianShell, this will also make it easier to implement some improvements to BasisSet
418f764 Removes references to SimpleMatrix in the plugin template
0d055b3 Patch for moved header
6da2f5b Bredas wants tactical nuclear weapons
c406704 Work for TDDFT
8bb3b59 Optical tuning back in PSI4
e774f56 Merge branch 'master' of sirius.chem.vt.edu:psi4
ec085bb Optical tuning (IP Fitting) back in PSI4
a33dd23 Merge branch 'master' of sirius.chem.vt.edu:psi4
b61ede4 Modifies plugin makefile template to use variables defined in MakeVars
01a73c5 psi4rc no longer requires trailing slash
21eab5a OpenMP2.0 is a pain
9f186c8 Merge branch 'master' of sirius.chem.vt.edu:psi4
7f80a0a Work on CPHF/MRCC gradients
999515a Work on CPHF/MRCC gradients
42e6d6c Merge branch 'master' of sirius.chem.vt.edu:psi4
527e9f5 local changes to SUMMARY
67c8196 clean intco.dat also in tests
d353411 Merge branch 'master' of sirius.chem.vt.edu:psi4
1bbda28 Updated libtrans frozen core handling.
8ba2f5f Ran the docs, updates the samples
76f37d1 Moving more LibFock over
83fcee1 This comment is longer than the commit by a factor of ten
16e10ee Merge branch 'master' of sirius.chem.vt.edu:psi4
1d8b61e Added timers to DFJK object
d43ab90 Make opt.tex behave for latex (no smallSnippet on my box) and add new keyword
d8d9810 Libtrans cleanup, and start of extra parts needed for frozen core gradients.
76a45a4 Merge branch 'master' of sirius.chem.vt.edu:psi4
2f9b2c0 Update install files with Boost info
05652f3 Added missing options, which is needed by PSIMRCC.
7e93166 Merge branch 'master' of sirius.chem.vt.edu:psi4
e55b500 symmetrize but don't update final geometry
a310a77 Removes extra printing from configure.ac
87a5d90 Fixes issue when system Boost is not compatible and certain variables were not being reset
514502d Merge branch 'master' of sirius.chem.vt.edu:psi4
2750677 full_hess_every capability to compute hessians during optimizations
9f5c77a Removed EOM correlation energy from Process::environment.
aff4cf8 Add a warning about -mkl not -lmkl in newest MKL
54508a3 System provided Boost is used, if found and usable.
a7844fe Merge branch 'master' of sirius.chem.vt.edu:psi4
4a45ad8 Added test case cc23 for a single-point ROHF-EOM-CCSD gradient.  Also cleaned up cceom/diag.cc.
92b93e2 Removes --with-integrals-standard, we only support psi style
be0bbd5 Removes extra clean: target from Makefile
57a6853 Merge branch 'master' of sirius.chem.vt.edu:psi4
2bffd08 Improvements to CFLOW database
92710a9 Merge branch 'master' of sirius.chem.vt.edu:psi4
dc46ecb Merge branch 'master' of sirius.chem.vt.edu:psi4
ca286dc Merge branch 'master' of sirius.chem.vt.edu:psi4
b73fa6c Obtains Git SHA at compile time
25ee1d1 Added ROHF CCSD geometry optimization test.
0ed564e Merge branch 'master' of sirius.chem.vt.edu:psi4
b8df917 Fixed ROHF coupled cluster gradients.  Just a silly reordering array definition problem in the end.
f8aa10a plugin_df_ccsd is serial df-ccsd(t).  Requires c1 symmetry.  3-index tensors are currently held in core.  No 4-index integrals are written to disk for the ccsd or (t) algorithms.  The (t) algorithm can use MP2 NOs.
d9d1668 Merge branch 'master' of sirius.chem.vt.edu:psi4
d003a92 Fixed kwargs_lower error in frac
fe37f62 Removes files not used
5191161 Cleaned up options and descriptions in main.cc and read_options.cc.
503c87f Merge branch 'master' of sirius.chem.vt.edu:psi4
c302bf9 Add GAU_LOOSE geom convergence criteria and remove redundant crit sets. Document
46b32ad Merge branch 'master' of sirius.chem.vt.edu:psi4
2ec1640 Adding cc3 test case.
91b7170 Merge branch 'master' of sirius.chem.vt.edu:psi4
91373a2 Merge branch 'master' of sirius.chem.vt.edu:psi4
04abbb6 Fixes automatic determination of frequencies by gradients
009a30b Merge branch 'master' of sirius.chem.vt.edu:psi4
ab9a089 Merge branch 'master' of sirius.chem.vt.edu:psi4
767da74 plugin_cepa is now symmetry-tolerant
d762895 Added printing of git SHA to title bar, if available
a3b835e Keep documentation synced with code changes
44ea79d Merge branch 'master' of sirius.chem.vt.edu:psi4
3d34f53 Merge branch 'master' of sirius.chem.vt.edu:psi4
ab06cd3 Fixed small problem related to documentation auto-generator scripty thingy.  Updated samples.
5415df0 Merge branch 'master' of sirius.chem.vt.edu:psi4
fe4ec59 example input for ccsd(t) with mp2-nos.
dbac000 Merge branch 'master' of sirius.chem.vt.edu:psi4
c9983de Added blank rule for clean in boost, and cleaned up some CC stdout/stderr calls.
e7cec4f Minor change to sort now that I set wfn = ccsd (rather than the default, which was scf).
85ccfc2 Merge branch 'master' of sirius.chem.vt.edu:psi4
874d48c plugin_ccsd_serial is now symmetry tolerant.  I've included two test cases:
b578814 Merge branch 'master' of sirius.chem.vt.edu:psi4
5e2886d Squashed a bug that was caused (T) gradient problems without debugging flags.
622f46e Merge branch 'master' of sirius.chem.vt.edu:psi4
aa5a52e Minor keyword error
f401346 Implement flexible geometry convergence criteria. Non-optking portions of psi4 should please avoid placing tilde/~ in the output file as grepping for this character now produces an optimization summary.
fda291b minor clean up.
adaab84 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
100cddd Resets cdsalcpi_ in CdSalcList to correct values after projection is completed
626d2c8 Adds empty clean rule to Boost
c8062b2 Cleaned up headers for plugin_ccsd_serial and plugin_cepa
337d673 Removed a few headers in plugin_ccsd_serial.
572fd69 This is a stable version of plugin_cepa.  This version is cpu-only, so all references to cuda and gpus are removed - I've gone back to the standard Makefile (this one is grabbed from plugin_mp2).  I removed some extraneous headers as well.
d2bd752 Allow case-insensitive keyword names in python
df3f7d0 Merge branch 'master' of sirius.chem.vt.edu:psi4
7b462ae Merge branch 'master' of sirius.chem.vt.edu:psi4
2a25fa2 Merge branch 'master' of sirius.chem.vt.edu:psi4
d8e1667 frequencies by finite differences of gradients working
bb9eedf Merge branch 'master' of sirius.chem.vt.edu:psi4
1c6299e Merge branch 'master' of sirius.chem.vt.edu:psi4
bd890b6 Beginnings of MRCC gradients
8a111c0 Fatigue is setting in
f086357 Fixed typo
336fe52 Missed a dd
906a738 Merge branch 'master' of sirius.chem.vt.edu:psi4
d9fc97d wK-only DFT functionals will now be more efficient
efe2d91 FRAC NUKE procedure (yes, they want me to rip all the electrons out)
ae92f4b Merge branch 'master' of h1:/var/git/psi4
7375723 first draft freqs by gradient code - not yet working because non-reoriented scf is junk
5954b31 Merge branch 'master' of sirius.chem.vt.edu:psi4
e6732b5 Merge branch 'master' of sirius.chem.vt.edu:psi4
58db9ab modified aliases.py to reset symmetry to c1 for energy("plugin_ccsd_serial")
fe786b4 Consolidate 627.5 variants on python side into official physconst value
ad398a3 added plugin_ccsd_serial to read_options.cc.  also removed some dead code.
1ddaf9d Merge branch 'master' of sirius.chem.vt.edu:psi4
f99e8f0 Memory spike in DF integrals is not a feature. thomas_beers++
796703d updated to use r_convergence.  input.dat now is a test case for ccsd and ccsd(t) energies. added output.ref
60179c1 DFT1 Test case needs the omegas explicitly now
77f99a2 Linear-scaling XC grid code implemented/debugged. Gogo octrees!
be44717 Merge branch 'master' of sirius.chem.vt.edu:psi4
8cd0d69 whoops, forgot to update a few files.
ad77220 minor change.
ef5b7c5 plugin_cepa:
1c0dc23 FRAC traverse now only computes DF integrals twice in 25 SCFs (John owes me beer)
f676860 Merge branch 'master' of sirius.chem.vt.edu:psi4
b855971 Merge branch 'master' of sirius.chem.vt.edu:psi4
09fbbd1 Fixed bug in LibFock for wDF integrals
9e2676a As per request, GLOBALS leads the module list
87cd573 Merge branch 'master' of sirius.chem.vt.edu:psi4
f76d842 Add documentable comments to test cases that were missing them
37c3676 Improved Python exception handling.
faf88a2 Merge branch 'master' of sirius.chem.vt.edu:psi4
65351b5 New pubchem test, to demo the auto-molecule-generator-thingy.
e1cae5b Read docs before committing, Simmonett.
1eb4d2f Merge branch 'master' of sirius.chem.vt.edu:psi4
81f9db2 Robust PubChem interface to automatically generate starting structures from chemical names.  Fixed bug in molecule that prevented us from setting charge/mult after molecule creation.
56c66c4 Merge branch 'master' of sirius.chem.vt.edu:psi4
f8c9445 Beginning Libfock evolution, added DF-RC-DFT capability
1c04ab9 More changes to CC section of userman.
1439437 Merge branch 'master' of sirius.chem.vt.edu:psi4
9284796 Mods to CC section of user manual, and apparently automatic regeneration of sample input files.
98639ae Merge branch 'master' of git@sirius.chem.vt.edu:psi4
46c8e04 Tweak to the MRCC python wrapper
a19abed Missed some other doc tweaks
dbc8438 Tweaks to the userman
b8c7d2d More specific reference to keywords in ADC and CC
9f7b98a Converted UHF-CCSD(T) codes to use N^7 algorithm.  Further improvements could be obtained by streamlining the number of triples computed (constraining combinations, especially in the ABC-driven code) and implementing more DGEMM, DGEMV, and DDOT calls, whereever possible.
b64b505 Merge branch 'master' of sirius.chem.vt.edu:psi4
c823ea2 Move a couple of long tests to a longtests set
87a1fca Merge branch 'master' of sirius.chem.vt.edu:psi4
4b376e7 resolve conflicts
72762ec Merge branch 'master' of sirius.chem.vt.edu:psi4
1f56d9e Forgot a file
9fb0bce Merge branch 'master' of sirius.chem.vt.edu:psi4
2716949 Make psi variables that are set in the code by stringstream rather than an outright string visible to the documentation script
9949b9f Update keywords and CC part of manual
6affbbd Merge branch 'master' of sirius.chem.vt.edu:psi4
4d656a9 Working on conversion of UHF-CCSD(T) gradient code to N^7 algorithm. AAA and AAB loops finished.
3631993 Merge branch 'master' of sirius.chem.vt.edu:psi4
d790945 A few SAPT related changes
eec4196 Merge branch 'master' of sirius.chem.vt.edu:psi4
5638e7d Merge branch 'master' of sirius.chem.vt.edu:psi4
b59dec5 Adding more CC test cases to PSI4.  Large test case cc6 working, but I converted it to only a cc-pVDZ basis set for faster testing of the AO-basis codes.  Also fixed the triples codes to flush the ijkfile in each loop increment, i.e. I finally made the ijkfile useful.
3f9274a Merge branch 'master' of sirius.chem.vt.edu:psi4
df9d50f Adds detection if user specified symmetry is valid for the highest point group detected.
dac15a3 Merge branch 'master' of sirius.chem.vt.edu:psi4
4b002b0 Updated tutorial to demo the automatically defined physical constants.  Fixed small bug in final print for molecule.
5be7663 Merge branch 'master' of sirius.chem.vt.edu:psi4
d034eeb Correct a few typos in userman
61dbf6f Merge branch 'master' of sirius.chem.vt.edu:psi4
a7f75fb Updated physical constants.  Test suite updated accordingly, with otput.ref files provided for all tests.  The samples directory has been updated, because a number of test inputs were cleaned up, and the reference values changed.
a5559c4 Modifies the Makefile used in the --new-plugin command
5527846 Merge branch 'master' of sirius.chem.vt.edu:psi4
9e70ecb Removing FRAC test case, Jet's compiler doesn't like it
3f6bb3c Merge branch 'master' of sirius.chem.vt.edu:psi4
3b867de Whoops, neutral needs to be good
2b662ff Improving FRAC. Long live the users.
92c9c6e Merge branch 'master' of sirius.chem.vt.edu:psi4
7045d10 Adds MRCC_OMP_NUM_THREADS option
29817b3 Merge branch 'master' of sirius.chem.vt.edu:psi4
f8a10b9 Improvements to FRAC
39d4123 Merge branch 'master' of sirius.chem.vt.edu:psi4
374f9c4 Minor userman edits; remove some unused files
4161493 Merge branch 'master' of sirius.chem.vt.edu:psi4
631a7e4 Updated samples.
cfd563b Add database documentation to userman
612fcc3 Merge branch 'master' of sirius.chem.vt.edu:psi4
622279e Add Ed's elaborated options descriptions in the manual to reap_options. Misc. manual updates.
7a74908 Merge branch 'master' of sirius.chem.vt.edu:psi4
7419746 integral_threshold_ should be INTS_TOLERANCE
ef6b7c8 Quick fix to CFLOW database, Arene geometries not yet defined.
4a40528 Merge branch 'master' of sirius.chem.vt.edu:psi4
65706c0 Misc. userman updates
e127416 Manual work
26f37b6 Moved annoying df-mp2 and df-cc to dfmp2 and dfcc, respectively.
1a61c23 Small change to SAPT manual section
79fb64a Merge branch 'master' of sirius.chem.vt.edu:psi4
9a7e1b2 Hyperlinks galore! Please read if you're working on docs. -  Refer to regular and expert appendix sections with \ref{kw-OPTION} and \ref{ekw-OPTION} -  Keywords are hyperlinked to their appendix entry with \optionname{CAPITALIZED-HYPHENATED-OPTION-NAME}{MODULE} -  \optionname is behaving as if very fragile so if it causes too many problems for others, it can be removed -  \optionname will give ?? link if you misspell or wrong-module an option, so it helps avoid typos -  There's a GLOBALS section in the appendices now, too.
9b19872 Merge branch 'master' of sirius.chem.vt.edu:psi4
03bed21 Merge branch 'master' of sirius.chem.vt.edu:psi4
32ec212 Minor change to add sapt2+(3) and sapt2+(3)-ct to python wrappers
afb3280 Merge branch 'master' of sirius.chem.vt.edu:psi4
7d8317e Fixed comma splice, added reference to the Green Book.
405dee1 Merge branch 'master' of sirius.chem.vt.edu:psi4
43bb631 Makes FRAC test case use a smaller basis to prevent libint crash with default AM
34d1a4c Merge branch 'master' of sirius.chem.vt.edu:psi4
60781d9 Molecule can now print itself in exactly the same way the user inputted it, for more meaningful optimization output.  Python binding for that function is implemented, and currently called after optking successfully completes.
8490632 Merge branch 'master' of sirius.chem.vt.edu:psi4
2c95a2b comment change
d71e1c0 cleaned up findif 1_0 nearly have the first derivative term right n findif 2_0
e171dce Edits to make latex safe the option and test descriptions
df9598e Merge branch 'master' of sirius.chem.vt.edu:psi4
1278464 Update detci section of manual
36ca15e Minor edits MRCC docs
3f57fa0 Minor edits to ADC section of manual
3c9a6c7 Adds text to the MRCC documentation.
47e0888 Merge branch 'master' of sirius.chem.vt.edu:psi4
694d804 Reworked the Python MRCC interface to be very user friendly
906511e Misc. cleanup user's manual
a7ec5fd don't run bibtex for non-bibliography docs; minor manual updates
575b894 Merge branch 'master' of sirius.chem.vt.edu:psi4
07635da Removes the call to dsymutil, only useful if you need it.
210dd5b Merge branch 'master' of sirius.chem.vt.edu:psi4
177eb19 Reduce size of test tu6-cp-ne2
9e7ff0e Merge branch 'master' of sirius.chem.vt.edu:psi4
f32f519 Updated samples directory.
b54e449 Misstypes are fixed.
0ae7d27 Misstypes are fixed.
e347bcc Misstypes in the equation is fixed
c68f6d3 Misstypes are fixed
e3b30b1 The reference for ADC(2) is replaced by more appropriate one (My previous paper doesn't deal with the polarization propagator, even though citing my own work pleases me so much!)
158de24 Some mistyped are fixed in adc.tex.
dcad868 Docs for ADC is added.
d84565f Some explanations in the sigma-vector and intermediate tensors are added as a PDF file.
cb9ec70 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
4519d4b RHF/ROHF/UHF interface with MRCC working
3e61aa8 FRAC code debugged, test added
b49c445 Stray option name change. Specifics below. SCF:        S_MIN_EIGENVALUE --> S_TOLERANCE
8b718cc Merge branch 'master' of sirius.chem.vt.edu:psi4
5cc3df2 Misc. userman updates
8de0d92 Added section about symmetry to the userman.
e4ab0a7 Adds some more functionality to the MRCC python wrapper
1d64246 Adds manual section for MRCC
9edd503 Merge branch 'master' of sirius.chem.vt.edu:psi4
e3ef426 Adds 4 MRCC sample inputs
cc08466 Merge branch 'master' of sirius.chem.vt.edu:psi4
8c7044a Tweaked the way options are printed to give, IMHO, cleaner output.
6ddeb31 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
b3b3ce2 Adds contents of fort.56 and iface to output
b46ae0b Merge branch 'master' of sirius.chem.vt.edu:psi4
74805f0 Possible values only printed now if the keyword is constrained.  My bad.
203114d Fixed bug labelling double options as bools, and the alphabetization of options.
2f33089 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
3b08f29 Fixes when -o stdout is given and MRCC is used
4eb343b Merge branch 'master' of sirius.chem.vt.edu:psi4
216533e Fixes "Return missing from non-void function" in Molecule
eaefd76 Merge branch 'master' of sirius.chem.vt.edu:psi4
62fff21 Merge branch 'master' of sirius.chem.vt.edu:psi4
be0eb5b Added polar coordinate PES scan example, and fixed a couple of bugs related to geometry specification.
2e4c84f Adds additional options to the MRCC interface
584f6c4 Patches to user manual so that it will compile on my machine, expanding mrcc interface
5c95e17 Fixes typo
1e0c86b Option name update pass through manual, scf section
9ef65d1 Merge branch 'master' of sirius.chem.vt.edu:psi4
8cebb85 Standardization option name update pass through manual, beginning through general
340dfde Merge branch 'master' of sirius.chem.vt.edu:psi4
1b20a52 It's official, electron is now a continuous quantity. Hopefully energy derivatives are not.
5eb1741 Merge branch 'master' of sirius.chem.vt.edu:psi4
15bcd23 Python vars cannot start with _ if they're being imported.  The auto-defined python variables are used in props1 test/sample.
f502e2c Merge branch 'master' of git@sirius.chem.vt.edu:psi4
9ec4b5a MRCC works for closed shell energies, with and without frozen core
72dd951 Physical constants now in the user manual, and python.  Basis set specification is in the userman.
4607c80 A few last optking options name changes. Specifics below. OPTKING:    INTCOS_PRINT_EXIT --> INTCOS_GENERATE_EXIT OPTKING:    CART_H_READ --> CART_HESS_READ OPTKING:    INTRAFRAG_H --> INTRAFRAG_HESS OPTKING:    INTERFRAG_H --> INTERFRAG_HESS OPTKING:    H_UPDATE --> HESS_UPDATE OPTKING:    H_UPDATE_USE_LAST --> HESS_UPDATE_USE_LAST OPTKING:    H_UPDATE_LIMIT --> HESS_UPDATE_LIMIT OPTKING:    H_UPDATE_LIMIT_MAX --> HESS_UPDATE_LIMIT_MAX OPTKING:    H_UPDATE_LIMIT_SCALE --> HESS_UPDATE_LIMIT_SCALE
87bb587 Working MRCC interface?
1598151 Initial interface to MRCC (don't use it yet, it's not done)
22621a7 Adds _ to physconst.py variables
4d8225b A few changes to SAPT printing
f594052 Merge branch 'master' of sirius.chem.vt.edu:psi4
8f5d2e2 Continue building CFLOW database
7c3b54c Basis assign block is no longer required.
3417795 Merge branch 'master' of sirius.chem.vt.edu:psi4
e214d9d Basis set specification is different now.å
39b628a Added timers to DFMP2, checked that fitting metric storage works even if not DFSCF
cf26b53 Merge branch 'master' of sirius.chem.vt.edu:psi4
1af4abc DFMP2 now reuses expensive fitting metric inverse during CP/N-Body computations
1598ccc minor edits to user's manual
147f5e2 Merge branch 'master' of sirius.chem.vt.edu:psi4
6067bc0 Auto-generated changes I guess
157f6ec Fold in changes to INSTALL into doc/installation/installation.tex. No longer install libiwl.txt text-file documentation.
12248b6 Merge branch 'master' of sirius.chem.vt.edu:psi4
1aaf3f0 Adds physical constants Python file
62f93e5 Merge branch 'master' of sirius.chem.vt.edu:psi4
1ab51d7 Read_options parser respects subsections now, per Lori's request.  Look at the SCF section of read_options and the manual for an example.
1316676 Fixes typo in tutorial
76c92eb Fixes reorientation issues when performing findif calculations
bca7ffa Removes code I thought I needed.
0959b91 Mods boost/Makefile to not untar if the directory already exists
1609d28 Merge branch 'master' of sirius.chem.vt.edu:psi4
73736d2 Helps with debugging code to remove the hack added to get it to work
b468936 Symmetry detection rewritten
e47f553 Adding a few new databases
77887f7 I like the slightly smaller module descriptions.
b52b359 Updated samples and userman keywords.
61992be Added module descriptions, which will be inlined into the keywords section of the manual.
3f65340 Merge branch 'master' of sirius.chem.vt.edu:psi4
8d9957b Added default memory explicitly to the test inputs.
0213797 Merge branch 'master' of sirius.chem.vt.edu:psi4
4c0802a OpenMP2.5 requires all loop variables be signed integers
c2bd8d4 vim PEBKAC error.
afc1c7c Working on symmetry
cd74ce1 Merge branch 'master' of sirius.chem.vt.edu:psi4
a51363f Added automatic clean function, and removed explicit clean() calls in the test inputs.
a0c029e Enhanced SCF Options and SCF userman
282fb82 DFMP2 User Manual
4b5a15b Look, I'm writing doecs for once, and now they're broken?
ea22205 Whoops, no Yo
b01e876 Merge branch 'master' of sirius.chem.vt.edu:psi4
5a27383 Options doc perl script needs to know about PythonDataType
9e3b315 Added blank rule for install.
d45a96a Merge branch 'master' of sirius.chem.vt.edu:psi4
8bdaac6 Merge branch 'master' of sirius.chem.vt.edu:psi4
fb294e4 Modified boost/Makefile.in to drop "install", which appears to wreak havoc on Mac systems.
59b87e8 Merge branch 'master' of sirius.chem.vt.edu:psi4
4233bbb Merge branch 'master' of sirius.chem.vt.edu:psi4
5228ec9 Remove install from boost, which tries to push stuff to /usr/local/lib
c7a6947 Removed C1 symmetry command from test inputs that no longer require it.
4f9824e Last options changes. Specifics below. DETCI:      NUM_PRINT --> NUM_DETS_PRINT DETCI:      CC_NUM_PRINT --> NUM_AMPS_PRINT DETCI:          --> G_CONVERGENCE
a567def Merge branch 'master' of sirius.chem.vt.edu:psi4
2632173 Fix minor errors wrt options
ac4646b Merge branch 'master' of sirius.chem.vt.edu:psi4
3078e01 Merge branch 'master' of sirius.chem.vt.edu:psi4
8dfdf71 Psithon can now parse all multline array/matrix inputs.
f50c35d Merge branch 'master' of sirius.chem.vt.edu:psi4
7983ec2 Added the two-step algorithm check for the aobasis=disk test case
835566b Clean up DCFT code. Bye, bye, X intermediate
85fe137 Fixes tests/plugins* to handle new boost
bf80a5e Changes the way we handle the Boost source code. Makes it super easy to upgrade Boost in the future.
7f39ddd Merge branch 'master' of sirius.chem.vt.edu:psi4
19382f5 Merge branch 'master' of sirius.chem.vt.edu:psi4
c0d5768 Fixed the bug introduced to the twostep algorithm with ao_basis=disk long time ago. The energies are now correct. Also found and fixed a bug in the density cumulant update, it now works nice.
90fa073 Fix to plugin Makefile.in(s) to allow for forward declare of python
7515c7d Adds mints_timer_(on|off) to libmints/typedefs.h
d023b67 Attempts to fix a bug introduced to two-step algorithm
5e79fe2 Merge branch 'master' of sirius.chem.vt.edu:psi4
a070046 Reverts adding Boost.Python to liboptions.h.
3bb4304 The density cumulant update was improved in DCFT for ao_basis=disk algorithm within two-step method. The convergence is now much faster.
3c3ac1e Added a nearly finished SAPT section to the manual
3a32642 Merge branch 'master' of sirius.chem.vt.edu:psi4
d6e0a1d Splits sointegral.h into two headers.
f3cbc12 Merge branch 'master' of sirius.chem.vt.edu:psi4
4f99f11 Standardize SS/OS_SCALE options. Specifics below. SAPT:       SCALE_OS --> SAPT_OS_SCALE SAPT:       SCALE_SS --> SAPT_SS_SCALE MP2:        SCALE_OS --> MP2_OS_SCALE MP2:        SCALE_SS --> MP2_SS_SCALE CCENERGY:   MP2_SCALE_OS --> MP2_OS_SCALE CCENERGY:   MP2_SCALE_SS --> MP2_SS_SCALE CCENERGY:   CC_SCALE_OS --> CC_OS_SCALE CCENERGY:   CC_SCALE_SS --> CC_SS_SCALE LMP2:       SCALE_OS --> MP2_OS_SCALE LMP2:       SCALE_SS --> MP2_SS_SCALE DFMP2:      SCALE_OS --> MP2_OS_SCALE DFMP2:      SCALE_SS --> MP2_SS_SCALE DFCC:       SCALE_OS --> MP2_OS_SCALE (not in code) DFCC:       SCALE_SS --> MP2_SS_SCALE (not in code) OMP2:       OS_SCALE --> MP2_OS_SCALE OMP2:       SS_SCALE --> MP2_SS_SCALE
8626abe Standardize within modules. Specifics below. DCFT:       LOCK_OCCUPATION --> LOCK_OCC CCRESPONSE: MU_IRREPS --> delete (not in code) DCFT:       COMPUTE_TPDM --> TPDM MP2:        COMPUTE_OPDM --> OPDM MP2:        RELAX_OPDM --> OPDM_RELAX CCDENSITY:  RELAX_OPDM --> OPDM_RELAX DETCI:      CALC_SSQ --> S_SQUARED DETCI:      SAVE_MPN2 --> MPN_ORDER_SAVE DETCI:      TRANSITION_DENSITY --> TDM DETCI:      OPDM_AVE --> OPDM_AVG DETCI:      HD_AVE --> HD_AVG DETCI:      AVERAGE_STATES --> AVG_STATES DETCI:      AVERAGE_WEIGHTS --> AVG_WEIGHTS DETCI:      EXPORT_VECTOR --> VECS_WRITE DETCI:      NUM_EXPORT --> NUM_VECS_WRITE DETCI:      CC_EXPORT --> CC_VECS_WRITE DETCI:      CC_IMPORT --> CC_VECS_READ DETCI:      WIGNER --> MPN_WIGNER DFT:        DFT_N_RADIAL --> DFT_NUM_RADIAL DFCC:       PS_N_RADIAL --> PS_NUM_RADIAL CCDENSITY:  CONNECT_XI --> XI_CONNECT CCDENSITY:  CALC_XI --> XI STABLE:     ROTATION_METHOD --> ROTATION_SCHEME STABLE:     NUM_EVECS_PRINT --> NUM_VECS_PRINT ADC:        POLE_MAX --> POLE_MAXITER ADC:        SEM_MAX --> SEM_MAXITER ADC:        NUM_AMPS --> NUM_AMPS_PRINT (in code but missing from read_options) ADC:        (PR in read_options, not in code) CCEOM:      SKIP_DIAGSS --> SS_SKIP_DIAG MCSCF:      USE_FAVG --> FAVG MCSCF:      START_FAVG --> FAVG_START OPTKING:    INTRAFRAGMENT_STEP_LIMIT --> INTRAFRAG_STEP_LIMIT OPTKING:    INTRAFRAGMENT_STEP_LIMIT_MIN --> INTRAFRAG_STEP_LIMIT_MIN OPTKING:    INTRAFRAGMENT_STEP_LIMIT_MAX --> INTRAFRAG_STEP_LIMIT_MAX OPTKING:    FRAGMENT_MODE --> FRAG_MODE OPTKING:    INTERFRAGMENT_MODE --> INTERFRAG_MODE OPTKING:    INTRAFRAGMENT_H --> INTRAFRAG_H OPTKING:    INTERFRAGMENT_H --> INTERFRAG_H OPTKING:    FREEZE_INTRAFRAGMENT --> FREEZE_INTRAFRAG OPTKING:    INTERFRAGMENT_DISTANCE_INVERSE --> INTERFRAG_DIST_INV OPTKING:    GENERATE_INTCOS_ONLY --> INTCOS_PRINT_EXIT OPTKING:    SCALE_CONNECTIVITY --> COVALENT_CONNECT OPTKING:    MAXIMUM_H_BOND_DISTANCE --> H_BOND_CONNECT OPTKING:    READ_CARTESIAN_H --> CART_H_READ
e3f828b Fixing local/global scoping in python_options
079d08e Random change in qmmm.py
3149b66 Merge conflict in liboptions/liboptions.h
e001c54 Adding hooks for ExternalPotential to nbody wrapper
ce27200 No need for three_body wrapper any more
dddcb6c Adding N-body wrapper to python
553fbd1 Merge branch 'master' of sirius.chem.vt.edu:psi4
266d732 Standardize TIKHONOW_OMEGA and LEVEL_SHIFT options. Specifics below. PSIMRCC:    TIKHONOW_OMEGA --> double DCFT:       REGULARIZER --> TIKHONOW_OMEGA MCSCF:      LEVELSHIFT --> double LEVEL_SHIFT (commented in code) OMP2:       LSHIFT_PARAMETER --> LEVEL_SHIFT OMP2:       LEVEL_SHIFT --> deleted
43653a8 Added test cases cc24, cc25, and cc27 for RHF- and UHF-EOM-CCSD gradients.
5f8c468 Adding some QM/MM Capabilities
a9f211c Merge branch 'master' of sirius.chem.vt.edu:psi4
95c8b4c Various options standardizations. Specifics below. DFCC:       FITTING_CONDITION --> FITTING_COND OPTKING:    WRITE_FINAL_STEP_GEOMETRY --> FINAL_GEOM_WRITE CLAG:       WRITE_CAS_FILES --> CAS_FILES_WRITE PSIMRCC:    NOSINGLES --> NO_SINGLES PSIMRCC:    USE_SPIN_SYMMETRY --> USE_SPIN_SYM (not in code) CCRESPONSE: LOCAL_FILER_SINGLES --> LOCAL_FILTER_SINGLES
fceb8f8 Merge branch 'master' of sirius.chem.vt.edu:psi4
b48f51f finite difference working for EOM CCSD
fa75c87 Merge branch 'master' of sirius.chem.vt.edu:psi4
d6fb0a2 Modified units on field frequencies to make unit specification more convenient.
03f30ed Merge branch 'master' of sirius.chem.vt.edu:psi4
1576a6e Working on test case cc26.
5a4669d Merge branch 'master' of sirius.chem.vt.edu:psi4
e396a4f Standardize descriptions for BASIS options. Default aux basis not handled in lmp2 module.
c8ed61b Standardize ORBS options. Specifics below. DETCI:      NOS_WRITE --> NAT_ORBS_WRITE DETCI:      ORBS_ROOT --> NAT_ORBS_WRITE_ROOT DCFT:       RELAX_ORBITALS --> MO_RELAX MCSCF:      READ_MOS --> MO_READ CCENERGY:   LOCAL_MOS --> delete (double in read_options, bool in code, otherwise not present in code) OMP2:       NATORB --> NAT_ORBS OMP2:       OMP2_ORB_ENERGY --> OMP2_ORBS_PRINT OMP2:       WRITE_MO --> MO_WRITE OMP2:       READ_MO --> MO_READ
0f85f4e Capitalize OMP2 options and standardize some. Specifics below. OMP2:       E_CONVERGENCE --> double E_CONVERGENCE OMP2:       A_CONVERGENCE --> double R_CONVERGENCE OMP2:       CACHELEV --> CACHELEVEL OMP2:       PRINT --> deleted from module list (only title print changes) OMP2:       NUM_VECS --> DIIS_MAX_VECS OMP2:       G_CONVERGENCE --> double RMS_MOGRAD_CONVERGENCE OMP2:       MG_CONVERGENCE --> double MAX_MOGRAD_CONVERGENCE
6c2d48f Standardize REFERENCE and move to top of options list. Specifics below. DETCI:      REF_SYM --> REFERENCE_SYM
c8a071b Move PRINT and DEBUG options from individual modules since already in global is with same default. Specifics below. DETCI:      PRINT --> deleted from module list SAPT:       PRINT --> deleted from module list ADC:        PRINT --> deleted from module list SAPT:       DEBUG --> deleted from module list SCF:        DEBUG --> deleted from module list MCSCF:      DEBUG --> deleted from module list DFCC:       DEBUG --> deleted from module list PSIMRCC:    DEBUG --> deleted from module list DFMP2/old:  MADMP2_DEBUG --> DEBUG deleted from module list
7fd9446 Standardize DAMPING to take a double as damping percentage. Specifics below. PSIMRCC:    DAMPING_FACTOR --> double DAMPING_PERCENTAGE DCFT:       DAMPING_FACTOR --> double DAMPING_PERCENTAGE
1e7262e Standardize lmp2 options. Specifics below. LMP2:       SCREENING --> double INTS_TOLERANCE LMP2:       INTS_TOLERANCE --> delete (already commented in code) LMP2:       FSKIP --> double FOCK_TOLERANCE LMP2:       DISTANT_PAIR --> DISTANT_PAIR_CUTOFF LMP2:       NEGLECT_DP --> NEGLECT_DISTANT_PAIR LMP2:       DOMAIN_PRINT --> DOMAIN_PRINT_EXIT
f4b5488 Added new module description for the manual (only SAPT is documented for now) updated samples, using the perl script.
21273a3 Psirc and psio handler docs.
f04139e Hopefully fixed bug in mcscf, related to density convergence checking.
4d76ee4 Merge branch 'master' of sirius.chem.vt.edu:psi4
aedfc7a Updated sample rc file
b0c23d4 Merge branch 'master' of sirius.chem.vt.edu:psi4
de8dbf3 Fix for DF_INTS_IO in Python
91b58be Merge branch 'master' of sirius.chem.vt.edu:psi4
99da34f Added default psio handler pointer to all inputs, to simplify .psi4rc
cf47af8 Merge branch 'master' of sirius.chem.vt.edu:psi4
117a84b Work on three-body decompositions and QM/MM
37338a2 Temporarily disabled psimrcc test.
2ad71bf Merge branch 'master' of sirius.chem.vt.edu:psi4
7d69038 I took out an attribute that was used for mac testing purposes.
8866940 Standardize CONV options. psimrcc-sp1 test case may be unstable. Specifics below. DETCI:      CONVERGENCE --> R_CONVERGENCE DETCI:      E_CONVERGE --> E_CONVERGENCE SAPT:       E_CONVERGE --> E_CONVERGENCE SAPT:       D_CONVERGE --> D_CONVERGENCE DCFT:       SCF_CONV --> SCF_D_CONVERGENCE (Andy may change further) DCFT:       CONVERGENCE --> R_CONVERGENCE (Andy may change further) SCF:        E_CONVERGE --> E_CONVERGENCE SCF:        D_CONVERGE --> D_CONVERGENCE SCF:        SAD_E_CONVERGE --> SAD_E_CONVERGENCE SCF:        SAD_D_CONVERGE --> SAD_D_CONVERGENCE CCLAMBDA:   CONVERGENCE --> R_CONVERGENCE ADC:        NEWTON_CONV --> NEWTON_CONVERGENCE CCRESPONSE: CONVERGENCE --> R_CONVERGENCE MCSCF:      E_CONVERGE --> E_CONVERGENCE MCSCF:      D_CONVERGE --> D_CONVERGENCE CCENERGY:   CONVERGENCE --> R_CONVERGENCE CCENERGY:   BRUECKNER_CONV --> BRUECKNER_ORBS_R_CONVERGENCE CIS:        CONVERGENCE --> R_CONVERGENCE LMP2:       ENERGY_CONV --> E_CONVERGENCE LMP2:       RMS_CONV --> R_CONVERGENCE DFCC:       E_CONVERGE --> E_CONVERGENCE DFCC:       T_CONVERGE --> R_CONVERGENCE PSIMRCC:    CONVERGENCE --> E_CONVERGENCE (Andy changed, just logging) PSIMRCC:        --> R_CONVERGENCE (Andy changed, just logging) CCEOM:      RESIDUAL_TOLERANCE --> R_CONVERGENCE CCEOM:      SS_RESIDUAL_TOLERANCE --> SS_R_CONVERGENCE CCEOM:      EVAL_TOLERANCE --> E_CONVERGENCE CCEOM:      SS_EVAL_TOLERANCE --> SS_E_CONVERGENCE
94078b4 Merge branch 'master' of sirius.chem.vt.edu:psi4
de9dc17 Undoes my efforts to show users that incomplete option names are allowed. Apparently I made up this nonexistant feature.
0541900 Merge branch 'master' of sirius.chem.vt.edu:psi4
8e7cdce Tweaked psimrcc test convergence criteria.
e486c72 Added new psimrcc test case, and implemented density checking.
c1d510c Merge branch 'master' of sirius.chem.vt.edu:psi4
bdee366 Fixed semicanonicalization.  I owe you a beer, Rob.
2638a5e Sample input for plugin_dfadc is added
0155db5 CONVERGENCE options for optking. Two new measures of convergence are added but not yet tested for. Specifics below. OPTKING:    CONV_MAX_FORCE --> MAX_FORCE_G_CONVERGENCE OPTKING:                   --> RMS_FORCE_G_CONVERGENCE OPTKING:    CONV_MAX_DE    --> MAX_ENERGY_G_CONVERGENCE OPTKING:    CONV_MAX_DISP  --> MAX_DISP_G_CONVERGENCE OPTKING:                   --> RMS_DISP_G_CONVERGENCE
47149df RI --> DF patch on Rob's new code
d6a400c Merge branch 'master' of sirius.chem.vt.edu:psi4
451a700 Standardize RI --> DF. Specifics below. SAPT:       RI_BASIS_SAPT --> DF_BASIS_SAPT SAPT:       RI_BASIS_ELST --> DF_BASIS_ELST SCF:        RI_BASIS_SCF --> DF_BASIS_SCF SCF:        RI_SCF_STORAGE --> DF_SCF_STORAGE SCF:        RI_SCF_SAVE --> DF_SCF_SAVE SCF:        RI_SCF_RESTART --> DF_SCF_RESTART SCF:        RI_MAX_COND --> DF_MAX_COND SCF:        RI_FITTING_TYPE --> DF_FITTING_TYPE SCF:        RI_INTS_NUM_THREADS --> DF_INTS_NUM_THREADS SCF:        RI_INTS_IO --> DF_INTS_IO MP2:        RI_BASIS_MP2 --> DF_BASIS_MP2 MP2:        RI_LMP2 --> DF_LMP2 DFMP2:      RI_BASIS_MP2 --> DF_BASIS_MP2 DFMP2:      RI_FITTING_TYPE --> DF_FITTING_TYPE DFMP2:      RI_MAX_COND --> DF_MAX_COND DFMP2:      RI_INTS_NUM_THREADS --> DF_INTS_NUM_THREADS DFCC:       RI_BASIS_CC --> DF_BASIS_CC
f14eeb8 Merge conflict in read_options
74e0d15 Standardize LEVEL. Specifics below. DFCC:       SCHWARZ_TOLERANCE --> INTS_TOLERANCE (two step nc, recon code and read_opt) SCF:        STEPS_PER_LOCALIZE --> LOCAL_ITER (not in code) DETCI:      EX_LVL --> EX_LEVEL DETCI:      CC_EX_LVL --> CC_EX_LEVEL DETCI:      VAL_EX_LVL --> VAL_EX_LEVEL DETCI:      CC_VAL_EX_LVL --> CC_VAL_EX_LEVEL DCFT:       CACHELEV --> CACHELEVEL (not in code) MP2:        CACHELEV --> CACHELEVEL TRANSQT2:   CACHELEV --> CACHELEVEL CCSORT:     CACHELEV --> CACHELEVEL CCDENSITY:  CACHELEV --> CACHELEVEL CCLAMBDA:   CACHELEV --> CACHELEVEL STABLE:     CACHELEV --> CACHELEVEL ADC:        CACHELEV --> CACHELEVEL (not in code) CCHBAR:     CACHELEV --> CACHELEVEL CCEOM:      CACHELEV --> CACHELEVEL CCRESPONSE: CACHELEV --> CACHELEVEL CCENERGY:   CACHELEV --> CACHELEVEL
3efe60a Merge branch 'master' of sirius.chem.vt.edu:psi4
9c6ddc7 Production-level DFMP2 with all references and symmetry tolerance.
1500208 Merge branch 'master' of sirius.chem.vt.edu:psi4
d387081 Resets reference_wavefunction after the plugin is run
bb672e6 Merge branch 'master' of sirius.chem.vt.edu:psi4
06bc4b2 I changed the matrix multiply algorithm.
5c9ff96 added progress monitor for (t)
5b522de Merge branch 'master' of sirius.chem.vt.edu:psi4
b372f32 Merge branch 'master' of sirius.chem.vt.edu:psi4
2f90359 Fix LSE_TOLERANCE type in detci. Specifics below. DETCI:      LSE_TOLERANCE --> double
1408684 added scs-mp2 and scs-ccsd energies
2647e44 keyword max_diis_vecs -> diis_max_vecs.  evaluate energy after diis extrapolation not before.
94441e0 include total energies in outputs.  changed scaling in MP2-NO triples to use the MP2 energy in the MO and NO spaces.
c961ebf Standardize DIIS start options as far as they can with three difference crit. in use. Specifics below. DETCI:      DIIS_START --> DIIS_START_ITER DCFT:       DIIS_START --> double DIIS_START_CONVERGENCE SCF:        START_DIIS_ITER --> DIIS_START LMP2:       DIISSTART --> DIIS_START_ITER PSIMRCC:    START_DIIS --> DIIS_START (descriptions vs. code?)
d2409d4 Removing multiple options that do the same thing. It looks like someone went to a lot of trouble to make this redundancy work so I've left it easily reversible. Specifics below. MCSCF:      ACTV --> delete PSIMRCC:    CORR_FOCC --> delete PSIMRCC:    CORR_DOCC --> delete PSIMRCC:    CORR_ACTV --> delete PSIMRCC:    ACTV --> delete PSIMRCC:    CORR_FVIR  --> delete
6e6bc97 Merge branch 'master' of sirius.chem.vt.edu:psi4
15da467 Standardize some stray options. Specifics below. CIS:        LOCAL_AMP_PRINT_CUTOFF --> LOCAL_AMPS_PRINT_CUTOFF CCEOM:      VECS_PER_ROOT_SS --> SS_VECS_PER_ROOT CCENERGY:   NUM_AMPS --> NUM_AMPS_PRINT CCLAMBDA:   NUM_AMPS --> NUM_AMPS_PRINT CCRESPONSE: NUM_AMPS --> NUM_AMPS_PRINT CCENERGY:   NEWTRIPS --> NEW_TRIPLES CCEOM:      NEWTRIPS --> NEW_TRIPLES
2b91789 Merge branch 'master' of sirius.chem.vt.edu:psi4
6a452e2 Remove defunct options. Specifics below. PSIMRCC:    USE_DIIS --> delete SCF:        SAD_SCHWARZ_CUTOFF --> delete SCF:        OVERLAP_CUTOFF --> delete SCF:        THREE_INDEX_CUTOFF --> delete DFMP2:      E_CONVERGE --> delete DFMP2:      D_CONVERGE --> delete SAPT:       DIISVECS --> delete
c59097f Introduced libtrans to Psimrcc, so transqt is no longer used.
568702d Merge branch 'master' of sirius.chem.vt.edu:psi4
d20106f Merge branch 'master' of sirius.chem.vt.edu:psi4
67e9b6c Changed PSIMRCC keywords to fit Lori's scheme.
b36b75b Merge branch 'master' of sirius.chem.vt.edu:psi4
e999e1a fixed name mangling for fortran blas calls. changed how tiling occurs when t2 can't fit in core. in (t), if only 1 thread can be used for memory reasons, the dgemms themselves will still be threaded
6ef53be Merge branch 'master' of sirius.chem.vt.edu:psi4
170c955 I fixed a bug in the matrix multiplication. It should work now.
f6bf315 Fixed convergence-checking bugs and another bug related to contractions.
0c9c507 Merge branch 'master' of sirius.chem.vt.edu:psi4
1a44bff Update tutorial with new test case; clean after components of CP correction
441762b Merge branch 'master' of sirius.chem.vt.edu:psi4
6665f0f Merge branch 'master' of sirius.chem.vt.edu:psi4
17072e8 Makes sure that the derivative of the atom functions with respect to perturbation of its coordinates is zero
8262413 can compile the plugin without nvcc installed on your machine.  just change the very obvious line in the makefile if you want to use cuda.
e1815c7 reduced required memory for (t)
37714da fixed typo in declarations for gpu tiling
1d64980 Merge branch 'master' of sirius.chem.vt.edu:psi4
748c1d8 Copy some option descriptions from ccenergy and cceom man pages. Merge branch 'master' of sirius.chem.vt.edu:psi4
2db59fb Merge branch 'master' of sirius.chem.vt.edu:psi4
322e27a Turns ints into doubles in read_options
33c29fd Restored multiplicity to PSIMRCC (needed for tricks like using triplet orbitals for singlet states).
fdbd40d (t) will reduce the number of available threads to run with limited memory
c166a1d updated ccsd to store t2 on disk if there isn't enough memory to store it in core.
c76e167 updated triples and mp2 no codes to handle t2 stored on disk
845cefb Naive loop is replaced by C_DGEMM. So performances of dpd_contract422 and dpd_dots seem to be mofdified.
b4574d5 Tolerance documentation tweak
767e3fb t2 can be stored on disk instead of in core. i still need to update mp2_nos.cc and triples.cc to check if t2 is in core or not.
5ae4638 Merge branch 'master' of sirius.chem.vt.edu:psi4
3987542 removed all references to ccenergy, ccsort, and cctriples that i had from when i hooked my ccsd into cctriples.
874c2f4 removed alot of old dead code.
a0e76c8 Merge branch 'master' of ganymede:/Users/crawdad/src/psi4
bf26a50 Mods to inputs for cc1 and cc2.  Adding cc3 (but it's not working yet).
057c4b0 Merge branch 'master' of sirius.chem.vt.edu:psi4
0cb1c89 Merge branch 'master' of sirius.chem.vt.edu:psi4
ec83269 standardized keywords: convergence is a double, and triples_threads is now num_threads.
b4db96c Merge branch 'master' of sirius.chem.vt.edu:psi4
939c358 Fixed the problem relating to default multiplicity for open shells.
8f1497c one last madness fix
120bb78 i put the madness wrappers in the wrong place.  I fixed these, so we can build distributed matrix stuff
dcc6572 fixed a semicolon
d6f89c0 Merge branch 'master' of sirius.chem.vt.edu:psi4
67c82dd Work on Spin-adapted DFMP2
e9da0b3 I put wrappers around dist_matrix so it doesn't break serial builds.
19c911b Merge branch 'master' of sirius.chem.vt.edu:psi4
e3a01c5 I defined same_a_b_orbs() and same_a_b_dens() in lmp2 and dfmp2.
2362d8a Merge branch 'master' of sirius.chem.vt.edu:psi4
9956bc1 update adc1 dfmp2_2 tests
dec0dc0 Merge branch 'master' of sirius.chem.vt.edu:psi4
3de0c45 I added const before the sointegral functor because madness needs this.
50f3a45 Merge branch 'master' of sirius.chem.vt.edu:psi4
4a645c6 Merge branch 'master' of sirius.chem.vt.edu:psi4
a2a2ba1 Merge branch 'master' of sirius.chem.vt.edu:psi4
61ee2d6 Merge branch 'master' of sirius.chem.vt.edu:psi4
6efb4f6 remove wfn and dertype from test case inputs; other minor changes
da651c8 I added libdist_matrix with documentation.
445823a Updated test case input for the new standard
a4d285d Merge branch 'master' of sirius.chem.vt.edu:psi4
c7dada2 Forgot to modify configure.ac, to make the new test dir.
d683931 Merge branch 'master' of sirius.chem.vt.edu:psi4
b1b5f8a Restored finite difference dipole functionality, with test case.
61670fd RHF-EOM-CC gradients appear to be working, but the test cases require more effort.
0b07d9a Merge branch 'master' of sirius.chem.vt.edu:psi4
d8f0a07 Fix option name in cc34 test case
f3fa0e7 Merge branch 'master' of sirius.chem.vt.edu:psi4
2a9b64d Convert TOL options to doubles. Specifics below. DETCI:      LSE_TOLERANCE (not converted b/c detci has both an int and double lse_tolerance) DCFT:       INTS_TOLERANCE --> double TRANSQT2:  INTS_TOLERANCE --> double TRANSQT:    INTS_TOLERANCE --> double CCSORT:        INTS_TOLERANCE --> double CCDENSITY:  INTS_TOLERANCE --> double ADC:        NORM_TOLERANCE --> double LMP2:       INTS_TOLERANCE --> double
286e610 Convert remainder of CONV options to doubles. Specifics below. DETCI:      CONVERGENCE --> double (already was double in code) DCFT:       SCF_CONV --> double (not used in code, CONVERGENCE used twice) DCFT:       CONVERGENCE --> double CCLAMBDA:   CONVERGENCE --> double ADC:        NEWTON_CONV --> double CCRESPONSE: CONVERGENCE --> double CCENERGY:   CONVERGENCE --> double CCENERGY:   BRUECKNER_CONV --> double CIS:        CONVERGENCE --> double LMP2:       ENERGY_CONV --> double LMP2:       RMS_CONV --> double PSIMRCC:    CONVERGENCE --> double
e3308aa Working on adding EOM-CC gradients to PSI4.  Next step: zeta in cclambda.
bccfeac Standardize CUTOFF and TOL options (generally names guided by CUTOFF > 0.001 > TOLERANCE). I've left the plugins alone. Specifics below. DCFT:       INTS_TOL --> INTS_TOLERANCE CCSORT:     TOLERANCE --> INTS_TOLERANCE CCDENSITY:  TOLERANCE --> INTS_TOLERANCE ADC:        NORM_TOL --> NORM_TOLERANCE CCEOM:      COMPLEX_TOL --> COMPLEX_TOLERANCE CCEOM:      RESIDUAL_TOL --> RESIDUAL_TOLERANCE CCEOM:      RESIDUAL_TOL_SS --> SS_RESIDUAL_TOLERANCE CCEOM:      EVAL_TOL --> EVAL_TOLERANCE CCEOM:      EVAL_TOL_SS --> SS_EVAL_TOLERANCE CCEOM:      SCHMIDT_ADD_RESIDUAL_TOL --> SCHMIDT_ADD_RESIDUAL_TOLERANCE LMP2:       SCHWARTZ_TOL --> INTS_TOLERANCE TRANSQT:    TOLERANCE --> INTS_TOLERANCE TRANSQT2:   TOLERANCE --> INTS_TOLERANCE (despite generally leaving transqt/2 alone, I'm changing these b/c they'll be caught in the int --> double conversion of "tol"-matching options) SAPT:       OCC_CUTOFF --> OCC_TOLERANCE SAPT:       SCHWARZ_CUTOFF --> INTS_TOLERANCE SCF:        SCHWARZ_CUTOFF --> INTS_TOLERANCE SCF:        SAD_SCHWARZ_CUTOFF --> SAD_INTS_TOLERANCE (can't find in code) SCF:        OVERLAP_CUTOFF --> OVERLAP_TOLERANCE (can't find in code) SCF:        THREE_INDEX_CUTOFF --> THREE_INDEX_TOLERANCE (can't find in code) SCF:        SAD_CHOL_CUTOFF --> SAD_CHOL_TOLERANCE DFT:        DFT_BASIS_CUTOFF --> DFT_BASIS_TOLERANCE DFMP2:      SCHWARZ_CUTOFF --> INTS_TOLERANCE DFCC:       SCHWARZ_CUTOFF --> INTS_TOLERANCE DFCC:       PS_BASIS_CUTOFF --> PS_BASIS_TOLERANCE
efa3e3e Added SEMICANONICAL keyword for cases in which the user wants to force semicanonical ROHF orbitals.
2169915 Standardize PRINT option. Specifics below. GLOBAL:     PRINT_MAT_NCOLUMN --> MAT_NUM_COLUMN_PRIN DETCI:      PRINT_CIBLKS --> CIBLKS_PRINT SCF:        PRINT_MOS --> deleted CCEOM:      PRINT_SINGLES --> SINGLES_PRINT CCEOM:      AMPS_TO_PRINT --> NUM_AMPS_PRINT CCENERGY:   PRINT_MP2_AMPS --> MP2_AMPS_PRINT CCENERGY:   PRINT_PAIR_ENERGIES --> PAIR_ENERGIES_PRINT PSIMRCC:    PRINT_HEFF --> HEFF_PRINT
fdd1fa5 Added more CC test cases.
af65058 Standardize of NUM, VECS, PERTURB. Specifics below. DETCI:      MAXNVECT --> MAX_NUM_VECS DETCI:      NPRINT --> NUM_PRINT DETCI:      CC_NPRINT --> CC_NUM_PRINT CCEOM:      VECTORS_PER_ROOT_SS --> VECS_PER_ROOT_SS CCEOM:      VECTORS_PER_ROOT --> VECS_PER_ROOT CCEOM:      VECTORS_CC3 --> VECS_CC3 DETCI:      PERTURBATION_PARAMETER --> PERTURB_MAGNITUDE PSIMRCC:    PERT_CBS --> PERTURB_CBS PSIMRCC:    PERT_CBS_COUPLING --> PERTURB_CBS_COUPLING SCF:        LAMBDA --> PERTURB_MAGNITUDE
6661147 Standardize DIIS options, except for start variations. Specifics below. SAPT:       DIISVECS --> DIIS_MAX_VECS (can't find in code) DCFT:       MAX_DIIS --> DIIS_MAX_VECS DCFT:       DIIS_NUM_VECS --> DIIS_MIN_VECS SCF:        MIN_DIIS_VECTORS --> DIIS_MIN_VECS SCF:        MAX_DIIS_VECTORS --> DIIS_MAX_VECS MCSCF:      USE_DIIS --> DIIS MCSCF:      NDIIS --> DIIS_MAX_VECS LMP2:       USE_DIIS --> DIIS LMP2:       NDIIS --> DIIS_MAX_VECS DFCC:       MIN_DIIS_VECS --> DIIS_MIN_VECS DFCC:       MAX_DIIS_VECS --> DIIS_MAX_VECS PSIMRCC:    DIIS_TRIPLES --> TRIPLES_DIIS PSIMRCC:    USE_DIIS --> DIIS (can't find in code) PSIMRCC:    MAXDIIS --> DIIS_MAX_VECS
a0d1a16 Merge branch 'master' of sirius.chem.vt.edu:psi4
33ed5fb Some redundant files are deleted
a985871 Newton-Raphson acceleration is enabled in adc
8017961 Merge branch 'master' of sirius.chem.vt.edu:psi4
966206b Standardize option names and descriptions. Specifics below. CCHBAR:     TAMPLITUDE --> T_AMPS DCFT:       INT_THRESH --> INTS_TOL SAPT:       AIO_DFINTS --> AIO_DF_INTS DETCI:      NTHREADS --> NUM_THREADS CCTRIPLES:  NTHREADS --> NUM_THREADS CCEOM:      NTHREADS --> NUM_THREADS CCENERGY:   NTHREADS --> NUM_THREADS PSIMRCC:    NEL --> deleted DETCI:      NODFILE --> NO_DFILE DETCI:      WRTNOS --> NOS_WRITE
1bd06e4 Defaults for doubles in userman make a lot more sense when decimal points are allowed. Also removed MVO and CUSP blocks from read_options.
f8e2e75 A lines is added in the compute_energy for ease of understanding of the content of the calculation
fb66a39 Merge branch 'master' of sirius.chem.vt.edu:psi4
81655b7 Mods to fix test inputs. There was a bug where the SCS and SCS_N options in read_options were given default of "false" in quotes which actually interpreted to true. This is obscure but broke a test, hence this notification.
fec21d3 Merge branch 'master' of sirius.chem.vt.edu:psi4
8c03226 Merge branch 'master' of sirius.chem.vt.edu:psi4
90b57e4 Improve tutorial test case checking
1d788a8 Fixed memory bug in adc.
7442980 New tutorial test cases, work on userman
0e4a332 Merge branch 'master' of sirius.chem.vt.edu:psi4
ad926a0 Merge branch 'master' of sirius.chem.vt.edu:psi4
45287cf Removed double fclose call, to cure glibc error.
44306ee Missing head in plugin.
fec8345 Merge branch 'master' of sirius.chem.vt.edu:psi4
33e6c88 Moves IWLWriter to mintshelper.cc
2162d13 Tweaked a few inputs.
72238c9 Moved semicanonicalization code, changed the usage of wfn's restricted keyword.
031ee29 Convert descriptions of boolean options to (mostly) positive questions. Hack latex subscript underscore with @@.
d495fbb Added charge and spin multiplicity keyworkds for test case cc8a, but I'm nto entirely sure why this is necessary.
f33d74a Move SCF as allowed WFN option from CIS to SCF modules, comment WFN option
e41dafa Remedy T/F from 1/0 as boolean defaults in userman
f2703e8 Made the docs, which updated the samples directory
46ae83f DFMP2 Spin specialization work
4a35ef5 added !expert to the descriptions of WFN, DERTYP, and JOBTYP in read_options.cc
5403eb0 Merge branch 'master' of sirius.chem.vt.edu:psi4
c04d5ec Removes bin/cphf, bin/cusp, bin/dboc, bin/geom, bin/localize, bin/mvo
eb575cd removed "CHARGE" and "MULTP" as valid options
b5a0931 CC3 excited-state test cases working, and relax_opdm issue resolved for gradients.  UHF-CCSD(T) gradients now working (experimental still).
76e3965 Merge branch 'master' of sirius.chem.vt.edu:psi4
4a581fc Adding UHF/ROHF-CC3 excited-state test cases, including some bugfixes.
1285f5f Merge branch 'master' of sirius.chem.vt.edu:psi4
de321d5 Merge branch 'master' of sirius.chem.vt.edu:psi4
22b8ed5 Update syntax for adc test cases. Suspect adc2 troubled
dde0f0b more efficient cc integral sort and fixed a memory error in mp2_nos.cc
38f818b Merge branch 'master' of sirius.chem.vt.edu:psi4
b48d22f Merge branch 'master' of sirius.chem.vt.edu:psi4
919dde5 Change ROOT to FOLLOW_ROOT in DETCI, MCSCF, PSIMRCC
a1c442b Removes src/bin/mp2r12
6d0e5c1 If there isn't enough memory for pk it will report the amount of memory needed.
d3e9b3e Merge branch 'master' of sirius.chem.vt.edu:psi4
169ce51 Simplied input files for response such that wfn and dertype no longer needed.  Also added UHF-CC3 excitation energy test case.
6552529 removed adc tests in samples
4776317 moved adc test cases
bcd1a63 Removes libr12 from configure.ac
c327b2c Removes libr12. libmints is capable of computing f12 integrals
fc08c09 Merge branch 'master' of sirius.chem.vt.edu:psi4
60c8e06 PSIO error reports the errval value and not just the file unit number
9b3ad42 Merge branch 'master' of sirius.chem.vt.edu:psi4
636383e Random documentation updates, including a manual section for small items to be worked into the text
b529001 Merge branch 'master' of sirius.chem.vt.edu:psi4
5dc41e8 SAD Guess working for arbitrary reference
ee01885 Merge branch 'master' of sirius.chem.vt.edu:psi4
4c2469e Several comments are added
cd44338 Merge branch 'master' of sirius.chem.vt.edu:psi4
d76cd0e Updated CC python driver with LAB's recommendations.
5722546 Merge branch 'master' of sirius.chem.vt.edu:psi4
4cbf52c Merge branch 'master' of sirius.chem.vt.edu:psi4
6c817de Update docs, reference, version, add tutorial tests, minor upgrade to psitest.pl
7cff83c Removed need for mu_irreps keyword in input file.
666943e added some pragmas and removed some consts for cleaner compilation
c042ff7 Merge branch 'master' of sirius.chem.vt.edu:psi4
37ee1d8 Removes MatrixFactory requirement to OperatorSymmetry
dea1e31 Merge branch 'master' of sirius.chem.vt.edu:psi4
105dccc Added print level >= 3 will print Lowdin and Mayer indices
2fac384 Merge branch 'master' of sirius.chem.vt.edu:psi4
4537b81 Cleaning up cc44 test case.
d3d0ca7 Adding cc44 for testing out-of-core CC codes.
29d306a Added Molecule::print_distances() and Molecule::print_bond_angles() to compute and print all interatomic distances and bond angles.
21fecc5 Merge branch 'master' of sirius.chem.vt.edu:psi4
e1e42b4 Added test cases cc38-cc43 for CC2 response codes.
51a9b3b Merge branch 'master' of sirius.chem.vt.edu:psi4
eff7066 Few more corections to the test suite
154369b Merge branch 'master' of sirius.chem.vt.edu:psi4
81ccc75 SAD Guess cleanup
b1c010e Added two CC2 test cases (cc36 & cc37) for RHF and UHF single-point energies.
4d26495 Merge branch 'master' of sirius.chem.vt.edu:psi4
2b6669f Added cc34: partitioned pair energy contributions of RHF-CCSD energy.
5cf7296 Merge branch 'master' of sirius.chem.vt.edu:psi4
56d272e Merge branch 'master' of sirius.chem.vt.edu:psi4
9f44926 Added cc11 (ROHF-CCSD/cc-pVDZ CN single-point) and modified cc13 slightly.
dad3198 Restore mints2 and remove extraneous basis set line
5da8bb6 new driver for plugin_ccsd_serial with transqt2
b79a2fb Moved adc to build before psi4 or the link fails.
961bdea Merge branch 'master' of sirius.chem.vt.edu:psi4
80b0314 Adding SVD to matrix, some PS changes
65b5ec8 Tweaked memory and printing defaults in libtrans, and fixed a bug related to the offsets in the TPDM code.
52a0983 Test cases added for adc
c80b76e Some debug calls were removed
1bc4128 Some defects (caused by preceding changes) are fixed
6cd40aa adc is to compiled now
26951c5 lib/python/driver.py and lib/python/proc.py are changed for adc module to work as run_adc(name of molecule) call
3dfd477 Some statements for activate adc code are added in Makefile.in and python.cc
8add62b src/bin/adc/Makefile statement is added in configure.ac
697df6b I added the options for src/bin/adc into src/psi4/read_options.cc
c04742e Fixes segfault in Molecule
5eb70fe TPDM out-of-core sort and contract now works correctly.  Only totally symmetric elements are stored, without any labels for very efficient I/O.
d43866a Some LaTeX commands to standardize the user manual
9711f65 Merge branch 'master' of sirius.chem.vt.edu:psi4
3e3cb1a Merge branch 'master' of /var/git/psi4
6fbe7cb Added distinct code to compute only symmetric hessian by energies for optimization.  This code will ultimately transform the result to cartesians.
7482761 added fix_com in header
c7d64fb Merge branch 'master' of sirius.chem.vt.edu:psi4
7b59645 Merge branch 'master' of h1:/var/git/psi4
4099f3b includes fix_com
78b706b I added documentation to libdist_matrix.
118f136 Old sources are deleted
04f6e7d Removes mints2 from test cases until it is fixed
8c3b5ff Merge branch 'master' of sirius.chem.vt.edu:psi4
2f3870d Fixes segfault occurring in props2 after recent changes to Molecule
5571a29 ADC code that utilizes Libtrans library
b58212a Merge branch 'master' of sirius.chem.vt.edu:psi4
e093af8 Fixed proc.py for CC response.
dd5724e Adds Ugur's OMP2 code
a6049fc Merge branch 'master' of sirius.chem.vt.edu:psi4
47ad5e0 First version of new out-of-core TPDM algorithm.  Works, but only in C1 right now.
c8336ca OpenMP macros are optimized in order to achieve better granularity.
567a0ad Added fix_orientation() function to fix/unfix orientation in Molecule. Fixed symmetrize() function to work correctly on a geometry not in standard orientation.
a3a0817 Merge branch 'master' of sirius.chem.vt.edu:psi4
e75e909 I suppose the really fixed files will be pushed by this.
b195a6e On Macs, dsymutil is called on the psi4 binary.
1ac3a4f some bugs were removed
a7dbff1 Merge branch 'master' of sirius.chem.vt.edu:psi4
902f599 Nuked debug printing
645f781 Fix for AO C matrix access in Wavefunction
095287e This is my own excitation energy calsulation code, which is still in development
b669b50 Added Brueckner-orbital capabilities and test cases. -TDC
9b8480b Implemented out of core TPDM sort, to improve correlated gradients.
072deee Added ROHF-CC3 test case.
d0c2b6f Adding more CC test cases.
eb3ce2d Libtrans uses functors for the heavy lifting in the presorts, so integral direct implementation is now trivial.
4d42722 oops.
03f9195 Removed obsoleted semicanonicalization routines from libtrans, which now live in wavefunction.
086faaf Minor refactoring to match the conventions used throughout the code.
6eddd8c Updated plugins for new libtrans standard.
61c74d1 Merge branch 'deriv'
ab9d3ce Welcome to 2011, libtrans.
1810555 Wavefunction can semicanonicalize itself now.
21c89cb Merge branch 'master' of h1:/var/git/psi4
355c457 working on frequencies by gradients
63729d3 fixed erroneous fix to optking
f918440 Merge branch 'master' of sirius.chem.vt.edu:psi4
3cfeba3 Merge branch 'master' of sirius.chem.vt.edu:psi4
22b8f00 Gradient for a single atom is zero.
e72e929 Merge branch 'master' of sirius.chem.vt.edu:psi4
5a8c13d Fixes memory leaks in SCF
5a25871 SAPT2 code can error cleanly
498aa84 Higher order SAPT code does better memory checking
59f724b Reworked the CPHF solvers for SAPT induction
cbcc571 Moves compound specific information to PubChemObj; adds example to tests directory but is not executed
4604d56 Adds ability to query the PubChem database to obtain chemical structures
53a0665 Initial version of PubChem interface
1464f4d Added two new EOM-CC test cases.  More in progress.
5de5c16 Merge branch 'master' of h1:/var/git/psi4
482a30f Made rfo_root keyword start working. Modified frequencies by gradients to accept irrep keyword.
054fe28 Apparently, I didn't use forward declarations in libtrans.  My bad.
81aec2a Only totally symmetric derivative integrals are used now.
8c2f7f4 Merge branch 'damping'
003164c Added damping to the SCF code, which really helps with some tough SCF problems.
b7846ff Turned off sanity check in matrix, unless it's a debug-enabled comppilation.
c8b2c47 Merge branch 'master' of sirius.chem.vt.edu:psi4
0bf5d63 Added CORE database for Pulay's corannulene dimers
1bb8924 Merge branch 'master' of sirius.chem.vt.edu:psi4
702e525 More work on linXC (K-Trees look sweet)
d18ec6a Merge branch 'master' of sirius.chem.vt.edu:psi4
35e335f Merge branch 'master' of sirius.chem.vt.edu:psi4
23acf4f Added test case to check analytic vs. finite differene gradients. Repaired test case to check finite-difference by energies frequencies. These now run by default. Added larger finite-difference frequency test case that does not run by default
0958abb accidentally removed driver.py; added and merged it back.
262b980 Merge branch 'master' of h1:/var/git/psi4
72116b5 Working frequencies by finite differences of energies with symmetry. Now frequencies(irrep=2) will do just A2 frequencies in C2v, etc.
4e1cbbb Random DFT file needed for debug
b8ddee0 Merge branch 'master' of sirius.chem.vt.edu:psi4
9ceeb7f Work on linear scaling grids
a239d8c Merge branch 'master' of sirius.chem.vt.edu:psi4
0103f0f DFT Work
1e7b2af Relax optimization test case criteria for new optimizer machinery
b41f8f2 Mod sow/reap instructions. Suspect 4 test cases failing b/c new BFGS update.
ab61708 Merge branch 'master' of sirius.chem.vt.edu:psi4
f95653d Allow finite difference optimizations in distributed (sow/reap) mode
aafbda1 C++ side changes to make finite difference optimization work in sow/reap mode. Reputable (gradient) changes by Rob, disreputable (molecule reading) by me.
ffeea4b Improved output printing for finite difference gradients.
c15f1bc tweak of optimizer so new input file
aa5a733 Merge branch 'master' of sirius.chem.vt.edu:psi4
dcd2bdb Added SIMPLE emprirical hessian. Added LINDH empirical hessian (may be wrong). Changed BFGS update (now right?).
e8cba93 more efficient integrals for (ov|vv) class
fed85b8 removed extra return
625d6f6 if desired, we can now generate DF integrals so that we don't need to call transqt2() or the out-of-core ccsd integral sort.  the cc algorithm is exactly the same, only the integrals read from disk change
5c35048 fixes threading in (t)
9e69cd1 Merge branch 'master' of sirius.chem.vt.edu:psi4
c2ba662 SCS-SAPT0
2ed7e86 Printing cleanup in deriv
32d4005 Did I get projections working?
a3767d7 more prints
b4bf508 Matrix printing too much in ASCII mode
accbd85 Merge branch 'master' of sirius.chem.vt.edu:psi4
75ecea7 Working on libfock
7b4db2f (t) correlation energy added to process::environment
8a661d0 mp2, ccsd, ccsd(t) correlation and total energies added to process::environment
ccdafc1 a few changes. (1) can control the number of threads for (t) correction with input flags (2) changed cc integral sort to be compatible with transqt() (3) most importantly: can now call the plugin with energy("plugin_ccsd_serial").
9c1e6ab Merge branch 'master' of sirius.chem.vt.edu:psi4
f84a3dc Work on JK
42a96c7 Fixes transqt2's memory capacity
3d62e21 Merge branch 'master' of sirius.chem.vt.edu:psi4
1615d97 trivial cleanup
fc6a90d Fixes the plugin Makefiles so that 'make tests' passes
3396212 Added enum for integral types.
28520f0 Fixed the tests makefile, which I screwed up for plugins.
5090455 Added psi.h, for convenience.
2a90978 Updated YETI version.
e55a1c8 Changes to DPD and mints, to permit forward declarations.
25106bd Merge branch 'master' of sirius.chem.vt.edu:psi4
aac83e8 added fd-gradient test case to test finite difference gradients added fd-freq-energy to test finite difference frequencies from energies still need fd-freq-gradient working with minimal number of displacements still need symmetry fixed in libmints salcs
940c584 Quick fix for parallel compilation.
2ae3cc1 Merge branch 'master' of sirius.chem.vt.edu:psi4
212e63a Mods psitest.pl screen output to fit in 80 characters
716e82b Fits optking screen output to 80 characters
8d476ba Mods python success function to fix in 80 character width.
0fe55ad Forgot to actually implement the getter.  I suck at life.
db1f13c Merge branch 'master' of sirius.chem.vt.edu:psi4
f79e877 Added a name field to basisset, to simplify Yeti integration.
b456ee9 compare mp2 energies before and after truncation of the virtual space.  scale (t) energy based on their ratio.
9221a24 Tweak for OpenMP with JK
4625e09 Merge branch 'master' of sirius.chem.vt.edu:psi4
e4c53fe Brough DFMP2 code back online
8d3fdf9 MP2 NO transformation now avoids using libtrans by transforming necessary integrals directly.  for large systems (~350 orbitals), libtrans was giving a memory error, still unsure why
aac9810 Merge branch 'master' of sirius.chem.vt.edu:psi4
5e1261e Test all the detci arbitrary order energy() inputs, aliases file integrated with energy()
7ed21ae Add database capability to compute cp-corr. deformation-corr. energies
cdb9a77 Fixes Python success function used in test cases
5855216 Merge branch 'master' of sirius.chem.vt.edu:psi4
cbdbacb Fixes AO_BASIS = DISK bug in transqt2 (it was deleting the integrals)
b12477a Update databases with revised reference energies
cb38831 fixed problems with diis
62a3dce Modifies MintsHelper and I apparently updated the samples directory as well
64aa5e0 probably should have included the code for the MP2 NOs...
b9a06b4 can use MP2 natural orbitals to truncate the virtual space for CCSD(T)
f83ff7d Adds reading of lower triangle non-totally symmetric matrices to Matrix.
8a8a5bd Removes unused intder
feaee24 minor change.
3bf619f The beginnings of a gpu version where cpu cores can steal some work from the gpu.
ff44f43 Merge branch 'master' of h1:/var/git/psi4
56cdc66 added fd test case that is more comprehensive; changed findif function to fd_geoms_freq_0 since right now we can't get the whole cartesian 2nd derivative.
71491e0 Merge branch 'testsuite'
84f1003 Made the Perl and Python test mechanisms consistent with each other.  The printing is cleaner, and the tests not correctly bail on failure.
1f87de0 Generalize arbitrary order parsing and add more detci helper functions
44756c7 Merge branch 'master' of sirius.chem.vt.edu:psi4
6f68295 Removes SimpleMatrix, SimpleVector, and SimpleIntVector
6deae5a Merge branch 'master' of sirius.chem.vt.edu:psi4
c0e35b1 Fixed bug in the Python driver's handling of doubles.
ba09fff Merge branch 'master' of sirius.chem.vt.edu:psi4
1f61034 Merge branch 'master' of sirius.chem.vt.edu:psi4
4dffd22 DPD library now requests the memory from Proccess::evironment
c1c5145 Merge branch 'master' of sirius.chem.vt.edu:psi4
915a697 Removes extraneous semicolon
498d5af Add MP(n) and ZAPT(n) with user-friendly options
649ebc5 Merge branch 'master' of sirius.chem.vt.edu:psi4
a17b32a Merge branch 'master' of sirius.chem.vt.edu:psi4
7482f75 Modified tau squared code in DCFT. Results are in agreement with spin-orbital code now. Fixed the seg fault when using symmetry for open-shells
994882e Merge branch 'master' of sirius.chem.vt.edu:psi4
f3f103f Warning that mints2 test case fails for known cause- working on remedy
9d38cd0 Add file where users can keep definitions for complex methods
aa45a4b Merge branch 'master' of sirius.chem.vt.edu:psi4
ac940e3 Catch input errors in optimize() more cleanly and impose modern dertype usage
6011206 Connect cceom to process:environment
e7d9bd7 Make exceptions in python print to the output file
8eac900 Remove unaccessed exceptions, add usable default molecule, reorganize passing of active molecule as keyword
b3dd3ff Keeping up with documentation and good python practices
cfea4c4 Remove basis_extrap wrapper since functionality covered by cbs wrapper
ee1f913 Standardizing notation for global reference and correlation variables
92f4a02 Standardize functions in proc.py, discourage deprecated use of dertype, allow skip of scf calc.
157ff93 RASCI test and debugs, CDS and LAB
40164cb Merge branch 'master' of sirius.chem.vt.edu:psi4
cb2ff45 tweak INSTALL directions
314b3b1 Cleans up some compiler warnings.
02b6c21 Fixed Tau Squared contribution in DCFT. Works using MO basis Tau
6389b1a Merge branch 'master' of sirius.chem.vt.edu:psi4
107a6b8 Adds some comments to a matlab functional file
19a12ba Updated samples and user manual.
2f97d02 Fixed MCSCF to remove seg fault, erroneous RMS delta density, and inconsistent keywords.
b87ee11 Added comments to various MCSCF keywords
78dc45a Merge branch 'master' of sirius.chem.vt.edu:psi4
3f5c520 Merge branch 'master' of sirius.chem.vt.edu:psi4
a31a3f6 Tweak to queue-compatible psi4rc
ce59968 Merge branch 'master' of sirius.chem.vt.edu:psi4
169b30d Removes CMake
f12eed7 Merge branch 'master' of sirius.chem.vt.edu:psi4
7fd6022 Tweaked convergence criteria to use doubles (which can be specified as int) for the various convergence criteria.
45d0761 Merge branch 'master' of sirius.chem.vt.edu:psi4
be4c5ae Merge branch 'master' of sirius.chem.vt.edu:psi4
4c2d369 Fixed a SAPT bug in Ind202 with frozen core
6ea0927 A more versatile psi4rc file that works with queues
0e66ff4 Merge branch 'master' of sirius.chem.vt.edu:psi4
58f606a Merge branch 'master' of sirius.chem.vt.edu:psi4
66426bb Merge branch 'master' of sirius.chem.vt.edu:psi4
2a300ae Fix for SharedVector ambiguous type compilation issue
7ed3bd1 lowered precision of check; not sure this is right, but also not sure that deviation should be accurate to 5 decimals.
c1928c4 Merge branch 'master' of sirius.chem.vt.edu:psi4
f1e7177 fixed cisd-opt-fd test fixed typo in driver.py of 'displacment'
b38502c Merge branch 'master' of sirius.chem.vt.edu:psi4
80bceac Add new RASCI test case
71437f0 Merge branch 'master' of sirius.chem.vt.edu:psi4
e37b32e Merge branch 'psimrcc'
dda144c Changed the way the memory manager is used, to pave the way to getting Psimrcc fully activated.  The code runs, but appears to hit the wrong state right now.
2eb8b67 Adds missing header file
45805ac Merge branch 'master' of sirius.chem.vt.edu:psi4
0bea889 Activated open shell coupled cluster test case.  Fixed a small bug in the preprocessor code.
78b3662 Merge branch 'master' of sirius.chem.vt.edu:psi4
5848601 Working on OrbitalSpace
bbe6ab4 Merge branch 'deriv'
03691d7 Merge branch 'master' of sirius.chem.vt.edu:psi4
3581758 added more trust radius options
38fd669 Removed an extra dfmp2 call from the DFSCF-Bz2 test case.
d8cf0a9 Merge branch 'master' of sirius.chem.vt.edu:psi4
76637b4 More flexible parser, allowing the user to wrap words in quotes.
ba17bca Changed the preprocessor to allow 1.0E-2 like values, and double type thresholds can be specified as an integer.  The manual has been updated to reflect this. Some thresholds that are currently ints need to be switched over to doubles, so they can take advantage of this extra flexibility...
7b3742a Finished initial conversion of CCEOM to PSI4.  Adding test case cc12.
cff4bcf Working on CCEOM conversion.
8cfc70b Merge branch 'master' of sirius.chem.vt.edu:psi4
c9edccc Finish rasci-h2o test case and associated debugging
46b4501 Merge branch 'master' of sirius.chem.vt.edu:psi4
bdfef57 steepest descent step option
ba0dfde fixed consecutive backsteps default changed printing in fd_1_0
9cc7531 Merge branch 'master' of sirius.chem.vt.edu:psi4
3735b79 Update cisd-opt-fd test case
4d72776 less memory in ccsd(t)
c525a4d Added globals variables for CORRELATION and CURRENT ENERGY. Totally Ed's Fault
9eb4cc1 R-CCSD(T) energies
5218719 Merge branch 'master' of sirius.chem.vt.edu:psi4
02a0080 Merge branch 'master' of sirius.chem.vt.edu:psi4
ce31f47 added working trust radius and controllable backstep
970ce0b added new triples code.  fixed some problems with tiling in the ccsd algorithm.
b9b7673 Implementing a Density Criterion within MCSCF
9bb3e3b Start RASCI test case
ba04e1c Add CISD numerical opt; needs checking
081c0fc Add new FCI trans dip mom test case
e56a650 Test frozen_docc in CC codes
d7a621f Add CI test case frozen docc/uocc
d1b71fa Merge branch 'master' of sirius.chem.vt.edu:psi4
f5b5b42 Benzene dimer test cases update
77bdb4b Renamed MOIndexSpace to OrbitalSpace
9a624a0 CC13 test is back.
d8289fd Merge branch 'master' of sirius.chem.vt.edu:psi4
4308303 Fixed the open shell correlated gradients, by bra-ket symmetrizing the SO basis TPDM.  Out of core algorithm in progress.
a27a8df Various tweaks and name refactoring.
5d26431 Add bz2 scf test case
1463dcc Tweak INSTALL
bfdf894 Update INSTALL
726cfac Merge branch 'master' of sirius.chem.vt.edu:psi4
216ba13 CPHF Works!
2935906 added sample input file
7693bb3 added input file.
2adf941 Merge branch 'master' of git@sirius.chem.vt.edu:psi4
6f9c7d9 more memory checks in plugin_ccsd_serial
c87526e Fixed T amplitude symmetry problem
a55e425 Stopped segfault in CIS code, I love horzcat
213f40d Merge branch 'master' of sirius.chem.vt.edu:psi4
548d222 Weird MKL Error in CIS
51c92f2 serial gpu-capable ccsd algorithm that can couled to cctriples for the (t) correction.
c881e80 Typo in the default arguments in Wavefunction.
c1d119f Removes & from deriv.cc to fix standards problem
bd092e3 Merge branch 'master' of sirius.chem.vt.edu:psi4
f289541 Start updating INSTALL; hack deriv.cc to compile again
83fa26f Changed apps in libfock to use new converters
edbdb7f Added basis changers/subsets to wavefunction, as well as copy function
28afb0a FCI TDM test case fixed
e4a5e99 MADNESS compiles work again
d5dfdda Merge branch 'master' of sirius.chem.vt.edu:psi4
4da483d Fix files left over problem with another clean- will accept protests
8c49967 Update tests with new NO occupations
ad66050 Merge branch 'master' of sirius.chem.vt.edu:psi4
3966380 Clean up DETCI dipole and transition dipole cases
deb6315 Temporary hack of DFT grid orientation for Loftus
e064730 Fixed MO-basis D matrix and natural orbital occupations in OEProp
8666639 resolve conflicts in OEProp integration
3dae10b Update CI dipole moment test cases and relevant code
388657d Merge branch 'master' of sirius.chem.vt.edu:psi4
0267696 Flags for OEProp for transition vs. state dipoles/quadrupoles
757bc6a Merge branch 'master' of sirius.chem.vt.edu:psi4
d6c97a0 Continuation of previous- helps to do all modes at once
a4cfb8e Merge branch 'master' of sirius.chem.vt.edu:psi4
57715e0 Example of creating and tabulating your own variable in database
0c752a5 Merge branch 'master' of sirius.chem.vt.edu:psi4
d696679 Added python hook to export mints
12a5b81 Adds SystemError exception
0f38992 Merge branch 'master' of sirius.chem.vt.edu:psi4
431a454 Mods to test cases.
926468b Add labels to dipole and quadrupole
d2ca90d Adds nuclear contribution to the electric field gradient
b3826cb Moves nuclear_dipole_contribution and nuclear_quadrupole_contribution out of Molecule and into their respective integral objects
13a6ce2 Merge branch 'master' of sirius.chem.vt.edu:psi4
ef39dd2 header file cleanup
fcdfbfa Simplifying procedures since WFN behaving sensibly
20367fe Merge branch 'master' of sirius.chem.vt.edu:psi4
5c0a9b8 Able to reset global wfn to SCF since is now an allowed option
5e2ce42 Update DETCI keywords and userman
c14f085 Adds nuclear and electronic breakdown on the dipole moment to OEProp
5d31a53 Modifies the electric field integrals to use the VI recursion code; Adds electric field gradient integrals; both are untested
2346eb6 Merge branch 'master' of sirius.chem.vt.edu:psi4
09b87b9 Test case pywrap_all fixed- sorry about that. Also, work to return options to user settings.
776472f OEProp more firmly integrated to detci
b800309 Merge branch 'master' of sirius.chem.vt.edu:psi4
bc129b6 Added String to OEProp
5dfeef8 Merge branch 'master' of sirius.chem.vt.edu:psi4
5367368 Merge branch 'master' of sirius.chem.vt.edu:psi4
9f280a1 Python hooks to reset has_changed and get global and local options- to be thinned in future.
95fc537 Adds a bunch of missing clean() calls
5d27af6 Merge branch 'master' of sirius.chem.vt.edu:psi4
a626597 Faster TEIs with symmetry
0072367 debugging quarter transforms
39591cf Added natural orbitals and some work on orbital extents to OEProp
52a6d72 Fix to OEProp to be symmetry compatible/handle arbitrary transformations
6dc0393 Work on wrapper intercalls and improvements to cbs
524e85e Working on faster TEIs
ddb912f TEIs using symmetry in a smarter way
0932bdf Adds more timers to TwoBodySOInt
4933641 More modifications of SCF ENERGY
c74b241 Merge branch 'master' of sirius.chem.vt.edu:psi4
d0ad23c Relabel SCF ENERGY to SCF TOTAL ENERGY and discard psi.py
c8d9186 Work to get DETCI integrated with OEProp
e24eee4 Merge branch 'master' of sirius.chem.vt.edu:psi4
579b10f Fix to bring frozen core up to convention
7d5dd6b SAPT charge-transfer printing bug
3d70239 Merge branch 'master' of sirius.chem.vt.edu:psi4
9b14ecf Correlated gradients now fully implemented.  Refactored Deriv class to make it easier to read/modify.  CC test cases to follow...
47c2422 Merge branch 'master' of sirius.chem.vt.edu:psi4
23ddc61 Turn optimization off for Omega functional DFA definition, seems to have instability on ICPC
3a9f83a Slightly less crazy order in symmetry in libfock
3ce348f Gotta keep the boss happy
83c65e5 Adds ao_dipole to MintsHelper
a78460c FREEZE_CORE is now FREEZE_DOCC to fit with convention
c7b07f4 Merge branch 'master' of sirius.chem.vt.edu:psi4
fd5f223 Symmetry working in libfock!
9822bd5 Basis set and python wrapper additions to manual
50e3b61 Initial work (Points 1,2,3, and 5) of the Gill, Johnson, Pople DFT grid orientation convention
d105203 Merge branch 'master' of sirius.chem.vt.edu:psi4
d735cba More DETCI testing goodness
e576153 Does not allow nest OpenMP threads; disables OpenMP threads if MADNESS Communicator is used
9c70b2f Work on standardizing frozen_docc/frozen_uocc
203f887 Merge branch 'master' of sirius.chem.vt.edu:psi4
958eac5 Added new plugin example to demonstrate and test the (un)restricted density matrix backtransformation.
bebe0e2 Moved the final tpdm to PSIF_AO_TPDM and fixed a bug in the lagrangian terms.  Go Dawgsgit diffgit diff
881f9ea Merge branch 'master' of sirius.chem.vt.edu:psi4
b0dfd55 Unrestricted backtransformation works.  All transformations are faster after a little inlining.
edf6f53 Work on DETCI with FREEZE_CORE=TRUE and add ROHF test case
c1528d6 Merge branch 'master' of sirius.chem.vt.edu:psi4
c641569 Add test case fci-h2o, and edit out random printf from detci options parsing
74c5a94 Initial implementation unrestricted density matrix backtransformations.  Still needs to be tested.
8946351 I'd gotten tired of setting/resetting PSIDATADIR while switching between PSI3 and PSI4. PSI4 accepts PSIDATADIR, but if PSI4DATADIR it is used.
08ed548 Intermediate progress on Olsen solver for TDHF
2d60bed 33% speed increase in SO TEIs on my box...more is possible
6b82f46 A bit of refactoring, ahead of unrestricted TPDM transformation implementaion.
e0019c8 Fixes a couple of compile problems
0290c68 Merge branch 'master' of sirius.chem.vt.edu:psi4
4cd8d0d working on potential 2nd derivs
a5aeafe Minor SAPT bug, totally Robs fault
af7a80d Merge branch 'master' of sirius.chem.vt.edu:psi4
e21fd3b Work on basis set section of manual
ec35bf2 Merge branch 'master' of sirius.chem.vt.edu:psi4
a04aaea RTDHF/RCPHF apps added to libfock (DLXRSolver not yet complete)
9e16c21 oops.
3ec5e7a Small change to the partitioning and printing of gradient terms in deriv.
08f06b9 Symmetrized all components of the gradient, and tweaked the way the SCF gradient is stored.
b2645be TMI, Psi! Cleaned up a little printing, made sure that deriv correctly sets the reference gradient, in case the user needs it.
f40dbc8 Merge branch 'master' of sirius.chem.vt.edu:psi4
b01b874 Fixed the DFMP2 Gradient functor.  DFMP2 gradients now work! Correctly this time.
568ce23 Typo in Andy's last name
6d0e4d2 Wraps a pointer in checks.
af8ce8c Merge branch 'master' of sirius.chem.vt.edu:psi4
9fb4082 Forgot to call Py_Finalize. Resolves some memory leaks, the rest are from Boost Python which is a known issue.
52e2eb7 Collect process environment variables into appendix for userman
d88a008 Finish interface between DETCI and PSI4, add first test case
52d6820 QM/MM is coming to PSI4. Gogo nature
48c3105 Initial version of T second derivatives
92fe1a1 Fixes function signature for 2nd derivatives
44b4b4d Adds MO phase checking
f6a1e18 Merge branch 'master' of sirius.chem.vt.edu:psi4
a4f280b Merge branch 'master' of sirius.chem.vt.edu:psi4
3e9b676 Proper reconciliation of puream (and other boolean and float options) with database
d6da05a Link DETCI into PSI4
3a8eefa Merge branch 'master' of sirius.chem.vt.edu:psi4
a59cece DETCI updates from PSI3 to PSI4; it compiles now but not yet incorporated into PSI4 driver
74ed1c2 Clean up in wavefunction plugin template
562e10a Given a molecule a matrix (of proper size) can symmetrize itself
a965ce5 Merge branch 'master' of sirius.chem.vt.edu:psi4
f0c185a Fixes the ERI derivatives...again, this time for real
44c196d Fix for Cartesian-basis DFT (gets the right number of e- now)
2e1b013 Merge branch 'master' of sirius.chem.vt.edu:psi4
e29d5b3 Temporary reconciliation of puream with database
289cbe7 Various things; new Wavefunction template for --new-plugin, overlap 2nd derivatives, etc.
016af8d Fixes memory leak in libdiis.
ba00a55 Merge branch 'master' of sirius.chem.vt.edu:psi4
fe4dfe5 Added second algorithm to DF-JK (ignores symmetry, but faster GEMM
3ffdf02 Adds more to psi4 --help describing --new-plugin
32fc244 Adds additional templates
faa3ff9 Adds ability to add template type to --new-plugin.
b048691 Makes the changes made earlier today by Andy easier to use.
90a554d Merge branch 'master' of sirius.chem.vt.edu:psi4
9aa8ea8 adds the templates for new plugins
7476560 Coded up overlap 2nd derivatives (not tested), added new plugin file generator.
757d5fc Merge branch 'master' of sirius.chem.vt.edu:psi4
0508c7a Fixed a bug in the derivative integrals, which only showed up when iterators were not being used (basically only in RI derivative computations).
3c57c3c Just some clean ups.
93613ff Changes all boost::shared_ptr<Matrix> to the SharedMatrix typedef.
306e074 Small fix for derivative integrals.
5a6547b Merge branch 'master' of sirius.chem.vt.edu:psi4
5084d7b gpu code for libfock
4e20e67 removed garbage from libfock
08f67da Merge branch 'master' of sirius.chem.vt.edu:psi4
215cf30 Merge branch 'master' of sirius.chem.vt.edu:psi4
6106d7a Fixed transition density analysis in RCIS
a0823d6 Tweaked wavefunction/deriv to be handle more types of correlated derivatives.  Particularly the DFMP2 gradients.
aa8d1fb removes debug printing from last night
11c01e8 Fixes issues resulting from the storing of Z as a double
b69b631 Merge branch 'master' of sirius.chem.vt.edu:psi4
6b8e990 Set coupled-cluster wavefunction option in energy wrapper
8e0e4f9 Merge branch 'master' of sirius.chem.vt.edu:psi4
e9e18ee More work on large-scale RCIS
1416f09 Merge branch 'master' of sirius.chem.vt.edu:psi4
cc5faae Working on CC test cases.
a004d68 Merge branch 'master' of sirius.chem.vt.edu:psi4
898b00a Merge branch 'master' of sirius.chem.vt.edu:psi4
9667f9d Corrects the functor for DFMP2 in deriv
116744b Merge branch 'master' of sirius.chem.vt.edu:psi4
ba0379e For database, revive pickling in sow/reap and set memory
459cb0c Removed line numbers from userman's snippets, to help with cut 'n' paste.
5fd2b4c Fixed single quotes in userman.  Tweaked perl script to clean out the samples folder, before repopulating it.
270791d Merge branch 'master' of sirius.chem.vt.edu:psi4
fa3a09f Killed parens matching for pickled inputs.
55a6dc6 Merge branch 'master' of sirius.chem.vt.edu:psi4
88cd403 adds obtaining the current gradient from the wavefunction
8c4a94c compute arbitrary basis extrapolations and delta corrections in minimal number of jobs
9103355 Molecule::save_xyz fixed to always write Angstrom
8b47704 Merge branch 'master' of avcopan@h1:/var/git/psi4
8f52ff1 Repaired Bug in Matrix Root Function
be0a796 Cast-up test
c64f559 Cast up broke again (Andy owes me beer)
74df82d DL Eigensolver working with symmetry
07db700 Merge branch 'master' of sirius.chem.vt.edu:psi4
9587cc5 Merge branch 'master' of sirius.chem.vt.edu:psi4
f6fb684 Trivial database tabulate cleanup
cc6d2e2 Fixed the basis set parser to better support mixed/custom basis sets.
55a31a2 Fixes another apparent bug in my icpc
8cbd07c Fixes an apparent bug from my version of icpc
fde641d Forgot to add the new directory to the Makefile
554b2a0 Merge branch 'serialize'
084ae8a Merge branch 'master' of sirius.chem.vt.edu:psi4
3dc7a0b Merge branch 'master' of sirius.chem.vt.edu:psi4
07c29f3 editing databases
6228c4c Working on XML serialization
9756afb save environment variable OPTIMIZATION ITERATIONS
4d2fea6 Merge branch 'master' of h1:/var/git/psi4
5bc75a6 fixed multiplicity - removed stupid "dimer" name
39d0191 Merge branch 'master' of sirius.chem.vt.edu:psi4
7cb3aa4 Tabulate arbitrary environment variables in database
1d1af91 Small regex tweak, so that basis set input can be indented.
623be30 Fixed bug to allow redundant coordinates
cf9e8f6 Removing old TODO file that hasn't been relevant in a long time.
c62633f Merge branch 'master' of sirius.chem.vt.edu:psi4
4e2fb2a Adds Boost Serialization library
82da721 Fixes some printf format flags.
725faaf Z is stored as double instead of int.
3d00ba8 Merge branch 'master' of sirius.chem.vt.edu:psi4
fba9c6a Fix database trouble with multiple nested function calls
8c6bac2 Atomic charges are stored as doubles allowing for fractional charges.
c9a963b Merge branch 'master' of sirius.chem.vt.edu:psi4
d7f81fc Removes debug printing
1d6f0d3 Fix cc test cases after variable name updates
0ccab39 Merge branch 'master' of sirius.chem.vt.edu:psi4
d2cc9a3 Early stages of new extrapolation and delta correction wrapper
742f616 Setting more environment variables in MP2 and CC
7af0743 Adding more PSI3 CC test cases, as well as resurrecting the test-case index file.
f391791 Added several new test cases that make use of the automated tester.  More to come...
62acf06 Resurrected old PSI3 automated testing script.  This provides more elegant testing for "standard" cases.  I've only partially incorporated it, but it appears to work for those tests so far.  More to come...
f77f091 Merge branch 'master' of sirius.chem.vt.edu:psi4
ce555db Added monomer based SAPT and charge transfer capabilities.
a81f680 Merge branch 'master' of sirius.chem.vt.edu:psi4
5c47214 New and renamed database test cases, avoiding dfmp2/madness
7381e59 Symmetry not segfaulting in JK anymore (but still not quite right)
d7d2ca8 Outfile is unbuffered if --with-debug configured, or if a -d or --debug flag is passed to PSI4 on the command line
04353ec Outfile is unbuffered if --with-debug configured, or if a -d or --debug flag is passed to PSI4 on the command line
64e633d Libfock fully symmetrized (in theory)
e0b0e9f Removing C1 constraint from HF/DFT tests cases
a52f8fb Functional sow/reap capability for database wrapper
5f09296 Merge branch 'master' of sirius.chem.vt.edu:psi4
0a147f2 Alternate reference energy functionality for database wrapper
99a3d78 Alternate reference energies for S22
ebb4c01 Removes dcft5 until it is fixed
e06fa33 Merge branch 'master' of sirius.chem.vt.edu:psi4
ff67636 Correction to occupations for UHF
96851e5 Merge branch 'master' of sirius.chem.vt.edu:psi4
825adb0 Adds missing std namespace.
b9b7e94 Merge branch 'master' of sirius.chem.vt.edu:psi4
53501f3 Debug printing for deriv
c778aa5 Missing header.  Ooops.
97c9b3d Merge branch 'master' of sirius.chem.vt.edu:psi4
2fe6524 Default YETI memory increased
82983de New YETI now compiles and links.  Plugin development underway...
f22d9e6 Merge branch 'master' of sirius.chem.vt.edu:psi4
7fed0ef Introducing HTBH database
b68d199 Some symmetrizing in CIS, and final results summary
163f196 G2 is unvalidated but fit to be versioned
b1ee083 Merge branch 'master' of sirius.chem.vt.edu:psi4
7518f5f Forces the occupation for the neon atom; the SCF guess code has trouble with neon; should solve any issues with dcft5 not working for people
b25dc12 IRC computations now working!
a805a1f Fixed AIO header in libfock
aeeb1a2 Omega plugin works again!
617ad64 Merge branch 'master' of sirius.chem.vt.edu:psi4
e1c9f52 Merge branch 'master' of sirius.chem.vt.edu:psi4
bce75b1 Memory checking and initial disk port of Disk-DF code in libfock
e06a303 DFJK Working in Core
772b8af Adds missing header file
8852ecb Initial commit of libfock
b6438b2 Minor changes to plugin_omega
f3a4c32 Minor changes to plugin_omega
481e368 Merge branch 'master' of sirius.chem.vt.edu:psi4
c953b81 Fix for g++
8fd66ff fixes another small bug in matrix
3694ac8 Merge branch 'master' of sirius.chem.vt.edu:psi4
15b870b Missing a factor of 4.0 in deriv
c2c44de Merge branch 'master' of sirius.chem.vt.edu:psi4
16d88c6 Adds some checks on Matrix sizes and in one case will automatically resize that matrix for you. Also removes deriv.h from mints.h since only 2 places need it.
f606272 A little hack to make deriv code work with RI-MP2 gradient contributions
22dd8b9 Constructors for Vector
87c5e84 Adds projection code to MOIndexSpace using Werner's approach from Mol. Phys. 102, 21-22, 2311
31e4f59 Fixes bug in Matrix involving convenience function, transform, that did Tt M T for you, involving rectangle matrices.
c60c7b7 Fixes missing header in tests/plugin_mointegrals
eed8372 Merge branch 'master' of sirius.chem.vt.edu:psi4
4f5c186 comments out not working code
bd3e30b More compilation improvements.
ab8dcd7 More compilation improvements.
4509f51 Compilation speedups.
b735e2b i left out somethin on PSICPPFLAGS when building with madness
855ea83 Merge branch 'master' of sirius.chem.vt.edu:psi4
20bd4bc configure was not correct when building with madness
a7ae202 Very useful changes that allow Python objects to be sent to liboptions to be accessible in your code.
8345094 Adds MOIndexSpace class and fixes various compilation issues resulting from liboptions rearrangement.
f3e89be Moves liboptions implementation from liboptions.h to liboptions.cc
724d0dd Merge branch 'master' of sirius.chem.vt.edu:psi4
0a9fe82 matrix_distributed compiles without madness
596e37c Merge branch 'master' of sirius.chem.vt.edu:psi4
12871f1 added a new mxm algorithm
260a3e9 Minor update to the documentation of Dimension.
070422a Finishes the generalization of libtrans. You can pass 4 C matrices (restricted), a wavefunction, or the original interface that used the reference wavefunction
6f94d0f Don't really need to do this since I fixed the bug in the Dimension copy constructor
6fef450 Fixes bug in copy constructor
9c6b2b1 Converts Matrix to use Dimension for row and column information
423b2a9 working on libtrans
ddaf98e working on libtrans generalization
36df29b Merge branch 'master' of sirius.chem.vt.edu:psi4
9f6c223 Fixes the bug in libmints in the integral derivatives code
9c158b3 Other handy information accessors
1c31b5a Merge branch 'master' of sirius.chem.vt.edu:psi4
943f4d5 The following data found in Wavefunction as been changed from int[8] to Dimension objects:
a362b03 I forgot to add the default not to build madness.
d221708 I added a variable that will build MADNESS if the internal madness is needed.
df872b0 Removes commented out blocks of code from wavefunction.cc, do not want to confuse anyone with them there.
ca5d06c Adds casting operators to Dimension.
03d7cdf Merge branch 'master' of sirius.chem.vt.edu:psi4
38d5d1d Added --with-madness to configure.
d12e69a Minor changes to quiet the compiler.
70b90be Dimension class now accepts std::vector<int> to define spaces.
bb83e5d Incorrect if statement structure
7461d03 Removes -c flag during dependency generation
9287634 Compilation improvements
dc3092f Merge branch 'master' of sirius.chem.vt.edu:psi4
82c53d6 Removes eri.cc from libqt.
45d3511 Should solve some issues with DCFT tests
ca6eb99 Merge branch 'master' of sirius.chem.vt.edu:psi4
5d24be4 Fixes error when PSIDATADIR is not set and the default location does not exist.
5635547 removes old debug printing
5184bf0 Working on ressurection of automated tester.
924b75b Added install rules to move basis sets, grids, python scripts, and quadrature data into install area.  Thus, the annoying PSIDATADIR error message should be handled.
6201204 Added DODEPEND=no to plugin build rules so avoid creating dependency files on simple cleans.
742ab49 Start adding CI stuff back to userman
04a9a3a Fixed the ROHF Lagrangian
5d8aa79 Advanced GEMM calls for Rob added to Matrix...maybe now he'll stop getting the raw pointers.
800cffc Fixes bug in libmints for 2 and 3 center two-electron integral derivatives
f3aa3b6 Merge branch 'master' of sirius.chem.vt.edu:psi4
1c7c3cc Adds horzcat and vertcat to Matrix
0500778 Fixing timers
56652d9 Merge branch 'master' of sirius.chem.vt.edu:psi4
d14d258 Fixed broken (Q|oo) type integrals in 3index
4f3e8de Merge branch 'master' of sirius.chem.vt.edu:psi4
25b209b DETCI upgrades
1b2be8c Minor changes to CCENERGY, and working to automate test cases for CC response code.  -TDC
dfa6d08 modified the mxm in distributed matrix
3187620 Merge branch 'master' of sirius.chem.vt.edu:psi4
dd2415e I added some functionality to distributed matrix.
7b9fe16 Removes printing (there is still problems in the cdsalcs).
0ffd5ec Debugging cdsalcs
dff16b8 test
954c924 Merge branch 'master' of sirius.chem.vt.edu:psi4
ef4ef9e Loosened error check in dcft5 test case
ab88f4c OK, you shouldn't be allowed to build in the top source directory. Hopefully this works, it does on my Mac with is rigorous enough for me.
87928bb Merge branch 'master' of sirius.chem.vt.edu:psi4
f9b517c I rewrote matrix_distributed
27a9935 Merge branch 'master' of sirius.chem.vt.edu:psi4
fc5e432 Check for MPI in configure script properly fixed.
ff06718 One more fix in Chkpt
3354fd2 Missing header in override_occ.cc
6d30db4 Removes some warnings when compiled --with-strict. Also fixes some things that are not ISO standard.
01ace83 Updates some of the printing calls in psimrcc to use %lu for size_t (this is the proper format descriptor for printf).
0b6d11a Updates the citation printed in output files to match the WIREs article. Needs to be updated again once we know volume and page information.
10959eb Merge branch 'master' of sirius.chem.vt.edu:psi4
7b58d19 Missing headers and refactors
9b8a040 Added some missing headers in ccresponse.
08ea3a3 Merge branch 'master' of ../psi4_old
dfb1800 DCFT Density terms all coded now. Hooray!
be60625 Merging CCLR with latest pull.
6611ca7 add missing header file
8b7a069 Merge branch 'master' of ../psi4_old
b8d7662 DCFT Density terms all coded now. Hooray!
2127de0 Merge branch 'master' of sirius.chem.vt.edu:psi4
bb728b6 Restored MP2 code.  Updated python driver to handle MP2 energies and gradients correctly, and ported over psi3 MP2 geometry optimization test case.  Change SCF helper file number to avoid clash with CC_INFO.
b3d5746 updates to findif; temporary gradient fix
bb456ac The blocks are now vector<vector<double>>.
3399748 MP2 is back.  Still needs a bit more work to hook it into the driver fully, but it's now derived from wavefunction, as it should be.  Fixed the case-sensitivity of the python driver functions.
3962d7c disables translation and rotation projection
837c247 Added missing headers from plugins.
6c1da9a Merge branch 'master' of sirius.chem.vt.edu:psi4
a8d7ee5 Merge branch 'master' of ../psi4_old
6a4f497 Merge branch 'master' of sirius.chem.vt.edu:psi4
0c99a81 Fixes parallel code compiling in serial mode
886a762 Fixes merge problem
b298fd6 Fixes bug in basisset_parser broadcasting the basis set to all the nodes. The problem was actually in a new function in libparallel
b21b051 Adds missing headers in lmp2 due to header refactorization
9abf39b Cleans up libparallel, debuggin parallel basisset_parser.cc
264a6fe Fixes typos in header file names
189f043 Adds more compilation speedup improvements
2f888c9 Speeds up compilation by removing, or moving, headers and adds more forward declarations
ed85e80 Adds missing functions needed for MADNESS
8cf05f6 DCFT Density terms all coded now. Hooray!
959b9cb Merge branch 'master' of sirius.chem.vt.edu:psi4
b07e0b7 Fixes parallel code compiling in serial mode
5fc1810 Fixes merge problem
c4b3185 Fixes bug in basisset_parser broadcasting the basis set to all the nodes. The problem was actually in a new function in libparallel
7739549 Adds missing headers in lmp2 due to header refactorization
d1e9d0f Cleans up libparallel, debuggin parallel basisset_parser.cc
ef77a8d Fixes typos in header file names
9f199e8 Adds more compilation speedup improvements
594e695 Speeds up compilation by removing, or moving, headers and adds more forward declarations
13f1cb2 Adds missing functions needed for MADNESS
9868f1a The Correlatedfunctor in deriv.cc compiles with MADNESS.
454a09f The Correlatedfunctor in deriv.cc compiles with MADNESS.
3739903 I modified the distributed matrix mxm
91bb0eb I modified the distributed matrix mxm
d95a47d I added a distributed matrix class to libmints.
658a1e7 I added a distributed matrix class to libmints.
2ad80c0 Merge branch 'master' of sirius.chem.vt.edu:psi4
db6cd25 Adds missing functions needed for MADNESS
9b51488 removed 'back_step' for the moment; cleaned up a few other things
e961a6d removed 'back_step' for the moment; cleaned up a few other things
bb7bd94 Adds missing functions needed for MADNESS
5d297a7 I needed these allocators
4b4c89f I needed these allocators
51107e4 Constructor initializes all variables to a known state. Adds checks to all member functions ensuring object instance is initialized.
6e88dc5 Constructor initializes all variables to a known state. Adds checks to all member functions ensuring object instance is initialized.
8dcb8f2 I need another way to allocate a simple int vector
d604fff I need another way to allocate a simple int vector
0b3f197 Updates gitignore with comments
1e2a6b5 Updates gitignore with comments
689bd05 Realized normalize_am was returning 1.0; removes normalization from EriBasi
4d9d87c Realized normalize_am was returning 1.0; removes normalization from EriBasi
414bd8d Adds timers to libdiis
a614c3a Adds timers to libdiis
4c427bb More SCF userman
23ebb17 More SCF userman
0d4c11f physconst.h header has to be included at the end of the header list in order to avoid compiling problems (const _c gets overwritten by the compiler)
25f52dc physconst.h header has to be included at the end of the header list in order to avoid compiling problems (const _c gets overwritten by the compiler)
2a54ed9 Small fix to DCFT convergence check. Updated the output.ref for DCFT tests
0c20793 Small fix to DCFT convergence check. Updated the output.ref for DCFT tests
9b5c893 Minor touch-up to hook Python to Vector again
21ae871 Minor touch-up to hook Python to Vector again
26f9a92 Touch-up on initial SCF userman
1f936e0 Touch-up on initial SCF userman
daa6390 Some userman for SCF (going to be a long section)
0c7e91b Some userman for SCF (going to be a long section)
0343096 Minor blip in merg
16136c5 Minor blip in merg
5e9ef32 More Omega DFT work
6518243 More Omega DFT work
8857bd7 Plugin Omega update
4b08a5e Plugin Omega update
8b47d1f Plugin Omega update
09eef62 Plugin Omega update
f1993e2 DFT Debugging
179b539 DFT Debugging
ece4b7e DFT Debugged with new inrastructure, symmetry is go.
a55dd68 DFT Debugged with new inrastructure, symmetry is go.
b96ce8c Missed git rm of lib3index/cubature.h
53ea462 Missed git rm of lib3index/cubature.h
8e3f540 Refactored Functional templates
17c7e5b Refactored Functional templates
3d690f4 Epic refactor of DFT Grids
8dd691b Epic refactor of DFT Grids
371e42d Cholesky/QR decompositions for amplitudes
8224dd4 Cholesky/QR decompositions for amplitudes
0d1b5ea Implementation of general Cholesky decomposition algorithms
8a7b7ff Implementation of general Cholesky decomposition algorithms
aa85671 Minor local.cc change
e97236b Minor local.cc change
447b61f Refactoring ACENES
ddb338f Refactoring ACENES
61001b9 Updated configure.ac file
e748fff Updated configure.ac file
941f0a4 Added new DCFT test cases and updated the old ones
7e18ea1 Added new DCFT test cases and updated the old ones
14bf01e Multi-line arrays work within set {...} blocks now.
9560924 Multi-line arrays work within set {...} blocks now.
01a285e The parens checking routine can be silenced, which will help out with multi-line array input down the road.
e875ef0 The parens checking routine can be silenced, which will help out with multi-line array input down the road.
8c5155a Cleaned the DCFT code, removed last traces of old intermediates and improved the check of convergence
b991627 Cleaned the DCFT code, removed last traces of old intermediates and improved the check of convergence
fb8b94e A little bit of cleaning for the DCFT code
803f966 A little bit of cleaning for the DCFT code
a2acc41 Still had some basis set parsing issues.  Sorry about that, Lori.
98d327c Still had some basis set parsing issues.  Sorry about that, Lori.
8cdf435 Small tweak to samples.
81c4bb5 Small tweak to samples.
b610d3f Fixed minor bugs in proprocessor that caused problems with diffuse functions in Pople basis sets.
1d28643 Fixed minor bugs in proprocessor that caused problems with diffuse functions in Pople basis sets.
d46449d The input is checked to make sure that [], {}, and () pairs are correct, i.e., that [ is not closed with a ), and that there are no extra opening or closing brackets of each type.
4922f0e The input is checked to make sure that [], {}, and () pairs are correct, i.e., that [ is not closed with a ), and that there are no extra opening or closing brackets of each type.
13c9f3d tweak to allow running make sans target in userman dir again
48c9632 tweak to allow running make sans target in userman dir again
e80f16c tweaks to documentation scripts
8b54e46 tweaks to documentation scripts
5e35d75 Removing files now auto-generated
e437d8c Removing files now auto-generated
5f7ca29 Incorporating documentation scripts into Makefile system and crude userman basis section
c23a9ab Incorporating documentation scripts into Makefile system and crude userman basis section
3a7f949 Add testing of how to parse multi-dimensional arrays (have to be 1-line...)
2262873 Add testing of how to parse multi-dimensional arrays (have to be 1-line...)
aca1bfe DETCI parsing upgrade
1ed34c2 DETCI parsing upgrade
2597dea Add section of manual about general keywords
e1ec9c6 Add section of manual about general keywords
ea4f5f8 Userman updates
0585e1e Userman updates
f2a87a2 Update user manual
5c5506c Update user manual
52f3318 Bug fixes in IRC code.
489cc9b Bug fixes in IRC code.
28647b2 More DETCI parsing; add some new tests to plugin_testparse
d737363 More DETCI parsing; add some new tests to plugin_testparse
1dabb8b Updates tests/cc1 to be geometry optimization like in psi3
e5d3daa Updates tests/cc1 to be geometry optimization like in psi3
e8acd15 Adds Python hooks for CCSD gradient
f601125 Adds Python hooks for CCSD gradient
992543b Fixes printing that has been bugging me for a while
b4b6743 Fixes printing that has been bugging me for a while
d6b6f0a In-core restricted CC gradients work
b502f87 In-core restricted CC gradients work
fdaeabf Fixed static variable value sticking around that caused problems
e5b2645 Fixed static variable value sticking around that caused problems
e44f851 Working on CC derivs
5efbaef Working on CC derivs
6f87774 Remove stray conflict marker
e1c7462 Remove stray conflict marker
89f9e8b Get rid of some old stashed changes
531d906 Get rid of some old stashed changes
7ff44bb More DETCI upgrade
2097550 More DETCI upgrade
d4a85af Added keyword for specifying direction of IRC path following
8ebcd42 Added keyword for specifying direction of IRC path following
8cc7a54 IRC code for debugging
fc239bc IRC code for debugging
74b9a39 Options printing now considers globals.
2e26717 Options printing now considers globals.
5e0819e Tweaked the tabulation of the test suite in the user's manual.  Extra sample inputs / options keywords documented after running the perl script again.
48d954b Tweaked the tabulation of the test suite in the user's manual.  Extra sample inputs / options keywords documented after running the perl script again.
d11479d Fixed plugin local options (for real this time, I hope).
05bc01c Fixed plugin local options (for real this time, I hope).
2d70944 Added a constrained UHF reference as an alternative to a traditional ROHF reference
24d5ad5 Added a constrained UHF reference as an alternative to a traditional ROHF reference
535680c Add testparse plugin test case to test various parsing routines; more progress on DETCI conversion
22e7d60 Add testparse plugin test case to test various parsing routines; more progress on DETCI conversion
aa7ff0d Fix some compilation problems in docs
51d7a99 Fix some compilation problems in docs
fe016e0 Attempts to fix Tau Squared in the DCFT code. Tau Squared correction is still different from the spin-orbital code...
39930f9 Attempts to fix Tau Squared in the DCFT code. Tau Squared correction is still different from the spin-orbital code...
93a6d57 Fixed a bug in DCFT that solved some of the convergence problems. Tau squared is not working...
78cbf41 Fixed a bug in DCFT that solved some of the convergence problems. Tau squared is not working...
e74af46 allow basis sets to be called without the secret code, e.g. 6-311++G**
88b0435 allow basis sets to be called without the secret code, e.g. 6-311++G**
366baa8 basis set housekeeping
b79b5e8 basis set housekeeping
74fafd9 Dunning angmom truncated basis sets
7ad196b Dunning angmom truncated basis sets
f15c18b Dunning angmom truncated basis sets
fd5948e Dunning angmom truncated basis sets
7065903 Dunning angmom truncated basis sets
0691537 Dunning angmom truncated basis sets
bf30e52 Dunning angmom truncated basis sets
3454827 Dunning angmom truncated basis sets
efb4027 Dunning angmom truncated basis sets
afe3878 Dunning angmom truncated basis sets
eb34718 Dunning angmom truncated basis sets
37bbd9a Dunning angmom truncated basis sets
34b6f7c Dunning angmom truncated basis sets
3cca284 Dunning angmom truncated basis sets
334fb8a Dunning angmom truncated basis sets
00736fc Dunning angmom truncated basis sets
b9edd40 Dunning angmom truncated basis sets
5caea6f Dunning angmom truncated basis sets
b5ad2a9 Dunning angmom truncated basis sets
76de88a Dunning angmom truncated basis sets
c811750 Dunning angmom truncated basis sets, first group of many
864449c Dunning angmom truncated basis sets, first group of many
a8a7f19 Man, I really screwed up an earlier merge.  DCFT cleanup, again.
09d5ae2 Man, I really screwed up an earlier merge.  DCFT cleanup, again.
ba5534e Update reference for manual
9a9b00e Update reference for manual
6291f44 Shame on you, macro, gobbling my sample input files.
4012f51 Shame on you, macro, gobbling my sample input files.
23ae6ff Tweaked userman author list.
7ea5ed8 Tweaked userman author list.
55a93f5 Psithon section of the manual much more complete.  Still needs to be proof read and padded, but should be helpful for neophytes.
1a53b1f Psithon section of the manual much more complete.  Still needs to be proof read and padded, but should be helpful for neophytes.
777fd64 Started rewriting the Psithon section of the manual.
d536f13 Started rewriting the Psithon section of the manual.
4c69bfa DCFT refactoring works, much cleanup to be done though.
a13bb81 DCFT refactoring works, much cleanup to be done though.
1518720 Fixed local option handling bug for the plugin system.
9ec16ce Fixed local option handling bug for the plugin system.
5cb3793 A little refactoring of DCFT to avoid chkpt reads, and variable renaming.
004e0e3 A little refactoring of DCFT to avoid chkpt reads, and variable renaming.
3a330f2 Adds opt5 to the tests makefile
b46daa2 Adds opt5 to the tests makefile
484dfd9 Adds UHF testcase and removed debug printing
687c612 Adds UHF testcase and removed debug printing
7c76cb7 UHF gradients work
e2528f4 UHF gradients work
a121403 Adds in initial correlated derivative object
1a20ac1 Adds in initial correlated derivative object
0a5ed3a Still debugging derivatives
8d39a55 Still debugging derivatives
34a0bf1 still working on it
f3fbfd9 still working on it
df9dcae still debugging
a982453 still debugging
dd9b85c LMP2 seems to be working.
4d6f044 LMP2 seems to be working.
e398a41 Adds ability to set dertype in options and optimize will use it unless the user specified it in the call to optimize; adds test case opt2-fd showing use of dertype option
4d18a77 Adds ability to set dertype in options and optimize will use it unless the user specified it in the call to optimize; adds test case opt2-fd showing use of dertype option
5d510fe Adds determining if an option has changed; adds dertype to global space
53b5417 Adds determining if an option has changed; adds dertype to global space
af70f7b I changed all madness sends to tasks
1d3f736 I changed all madness sends to tasks
4ac6865 Small changes to the DCFT code and DCFT tests
fa8322c Small changes to the DCFT code and DCFT tests
2122084 Tau^2 contribution to the DCFT energy is now working, cleaned up DCFT code a little bit
0d17cbb Tau^2 contribution to the DCFT energy is now working, cleaned up DCFT code a little bit
ac79391 Fixed the seg fault problems in DCFT, last step before computing the energy with improved tau
b987e50 Fixed the seg fault problems in DCFT, last step before computing the energy with improved tau
a33a76f Added transformation of the Tau^2 to the MO basis in DCFT. Doesn't work...
61cdb9e Added transformation of the Tau^2 to the MO basis in DCFT. Doesn't work...
0a9648a oops
e43e88f oops
c8b55d0 Automates frequencies, for at least energy points
5b43a77 Automates frequencies, for at least energy points
1cdc664 Removes SimpleMatrix forward declarations not used
5d3ded6 Removes SimpleMatrix forward declarations not used
50485f2 Some cleanup in process.cc
34c1a7f Some cleanup in process.cc
a82f6c1 Updated mints3 test files.
abb79f1 Updated mints3 test files.
f2862c8 Documented PSIMRCC keywords, while waiting for Delta to get their act together.
43f9e7f Documented PSIMRCC keywords, while waiting for Delta to get their act together.
67525c5 Added new test case for mixed Cartesian/ZMatrix geometry specification, updated samples.
0394c97 Added new test case for mixed Cartesian/ZMatrix geometry specification, updated samples.
6c05afe Continued DCFT cleanup by removing old intermediates and all the barf that was going to the output.
018b8d9 Continued DCFT cleanup by removing old intermediates and all the barf that was going to the output.
ccbde2e Quick fix to the simultaneous algorithm, and reference DCFT SCF energies.
61ae152 Quick fix to the simultaneous algorithm, and reference DCFT SCF energies.
e0e8ccb DCFT refactoring works, much cleanup to be done though.
cf411bf DCFT refactoring works, much cleanup to be done though.
4aa231e Fixed local option handling bug for the plugin system.
c3b77c9 Fixed local option handling bug for the plugin system.
9b50137 Torsion angles were inverted. Oops.
e4d0deb Torsion angles were inverted. Oops.
a540378 Generalized third atom placement in ZMatrix interpreter, so we can mix Cartesian and ZMatrix entries.
29099d1 Generalized third atom placement in ZMatrix interpreter, so we can mix Cartesian and ZMatrix entries.
2a39074 A little refactoring of DCFT to avoid chkpt reads, and variable renaming.
f9d7b65 A little refactoring of DCFT to avoid chkpt reads, and variable renaming.
6d7e14e Certain tests depend on madess, only run them if we link with madness
fc5e10c Certain tests depend on madess, only run them if we link with madness
c29b1a2 Fixes the order of includes so that fd_freq_0 will compile on Lion
631ba55 Fixes the order of includes so that fd_freq_0 will compile on Lion
f0f1013 Adds adc from r2035
73f024f Adds adc from r2035
975ec25 Reverted to revision 2034.
c034072 Reverted to revision 2034.
0a6baa2 Removing unwanted dependency files, sorry.
a5505a9 Removing unwanted dependency files, sorry.
753f44d Propagator code just imported from my Psi3, which is though not yet fully-featured and some nasty. So it will be rewritten soon!
f54ce38 Propagator code just imported from my Psi3, which is though not yet fully-featured and some nasty. So it will be rewritten soon!
9b0e7a4 I fixed LMP2
b38583d I fixed LMP2
e3d641d I am starting a dist_container class built on MADNESS
83249a5 I am starting a dist_container class built on MADNESS
d17c35d Finite-difference frequencies from energies using symmetry-adapted cartesians from libmints. This procedure uses the minimum number of displacements (with points=3 or points=5) and gives the correct harmonic frequencies and normal modes only at stationary points.  The functions fd_geoms_freq_0() and fd_freq_0() carry out this procedure.  A test case scf11-... has been added but the frequencies in the input file are not yet checked.
22290a7 Finite-difference frequencies from energies using symmetry-adapted cartesians from libmints. This procedure uses the minimum number of displacements (with points=3 or points=5) and gives the correct harmonic frequencies and normal modes only at stationary points.  The functions fd_geoms_freq_0() and fd_freq_0() carry out this procedure.  A test case scf11-... has been added but the frequencies in the input file are not yet checked.
514572f Working on PSI4 parsing conversion for DETCI
f2d08aa Working on PSI4 parsing conversion for DETCI
69dbf31 A couple stray Hobza databases
78af546 A couple stray Hobza databases
928e569 Fixes bug in CdSalcList not removing rotations about the x axis correctly'
4a72b51 Fixes bug in CdSalcList not removing rotations about the x axis correctly'
cf40664 small changes toward optimizations with principal axes
b8319cf small changes toward optimizations with principal axes
b988441 Cleaned up the input preprocessor code a little.
76e8c70 Cleaned up the input preprocessor code a little.
f21d87b Fixed bug in local array option handling and a minor bug in local that prevented Clang compilation.  Preprocessor still needs a little bit of work for arrays.
1366c7a Fixed bug in local array option handling and a minor bug in local that prevented Clang compilation.  Preprocessor still needs a little bit of work for arrays.
6de61a2 Local option array setters implmented.
fde8a2e Local option array setters implmented.
3434f48 Arrays of arrays, of arbitrary types, work now.
eac9238 Arrays of arrays, of arbitrary types, work now.
feed348 Started adding arbitrary type, arbitrary dimensional arrays to options.  Not quite there yet...
167a63f Started adding arbitrary type, arbitrary dimensional arrays to options.  Not quite there yet...
686bc0a returns nirreps if desired
9b439d4 returns nirreps if desired
77b1e3d changes to findif names
8b320f2 changes to findif names
b7ae355 renamed fd_grad_1_0 to fd_1_0
0aeb674 renamed fd_grad_1_0 to fd_1_0
e1faa74 findif now does 2nd derivatives from energies (dumb way - ignoring symmetry)
1a0d869 findif now does 2nd derivatives from energies (dumb way - ignoring symmetry)
d193648 minor database updates, allow mixed rks/uks reference for dft
78ae071 minor database updates, allow mixed rks/uks reference for dft
9408b8a Quick change to ACENES
617cd19 Quick change to ACENES
bd784c3 Fixed another leak
96aed40 Fixed another leak
b21acff Adding ACENES database
0a27070 Adding ACENES database
75455a3 Cholesky algorithm for SAPT denominators
b3bcb73 Cholesky algorithm for SAPT denominators
27926f7 Fixed a bug in the SAPT Laplace denominators
edbe76e Fixed a bug in the SAPT Laplace denominators
0f9ba72 Plugged some serious bleeding
82a29cb Plugged some serious bleeding
17b4210 More work on local
c7976b3 More work on local
407b54b Work on Local
a5e62e2 Work on Local
6ecd01a Initial addition of Local class to libmints
b6e094c Initial addition of Local class to libmints
cb2b0fd edited smartptr to run on jaguar
08b06d5 edited smartptr to run on jaguar
c3324a4 Added third order induction with orbital response
917f709 Added third order induction with orbital response
bcdfe8c Fixed serial compilation of DFMP2.
12e05c9 Fixed serial compilation of DFMP2.
d029aa4 DFMP2 don't need no stinkin' scf to be run first.  Just give it a checkpoint instead.
e029f96 DFMP2 don't need no stinkin' scf to be run first.  Just give it a checkpoint instead.
e8415ee Added natural orbitals to SAPT code
799ee9a Added natural orbitals to SAPT code
a1c37e4 DF test cases fixed for dumb users
9b82692 DF test cases fixed for dumb users
2897695 Deactivated lmp2 for now, so serial compilations don't freak out.
b7396c6 Deactivated lmp2 for now, so serial compilations don't freak out.
173d2cd update to mad_mp2 and some madness debugging
cd6838a update to mad_mp2 and some madness debugging
f1f2f8b MAD_MP2 works cause we are awesome
49e9137 MAD_MP2 works cause we are awesome
3a04d32 still not working
aa5530d still not working
8bd5926 Oops, matrix was dropping a deuce on your terminal.
823a594 Oops, matrix was dropping a deuce on your terminal.
8ed2c19 More DFMP2 plugin hacks.
478a38c More DFMP2 plugin hacks.
41685d4 Oops
61321f8 Oops
92e8aed Some minor SAPT cleanup
48b774b Some minor SAPT cleanup
2cbcdb3 Added third order SAPT terms
eec5a7c Added third order SAPT terms
c1ab983 df_mp2 may work in parallel
104ad1c df_mp2 may work in parallel
1718391 added some things to matrix and vector
ff229e8 added some things to matrix and vector
0490534 I added LMP2
7623e40 I added LMP2
e5335e2 MADMP2 tweaks.
f25ce8b6 MADMP2 tweaks.
62e3c97 Hacks to get libyeti to compile with clang
4ac3289 Hacks to get libyeti to compile with clang
83123b7 Very nasty merge in MAD_MP2
7a90913 Very nasty merge in MAD_MP2
1c3b7d0 DFMP2 work
63a3c77 DFMP2 work
cdd61f6 Work on omegas/PS
00fa344 Work on omegas/PS
1438379 Check for erf in math.h
128b96f Check for erf in math.h
ca22195 Plugin MP2 for MADNESS DFMP2
bab94b5 Plugin MP2 for MADNESS DFMP2
66a9f0c Needed to explicitly have include/madness_config.h.in
a5e3481 Needed to explicitly have include/madness_config.h.in
90fd803 added a madness .gitignore file
70e1a66 added a madness .gitignore file
e9edcb4 changes made to mad_mp2
82b43cb changes made to mad_mp2
d135c31 Test suite no longer barfs out messages at the end, but gives us real-time, useful information.
6bf604e Test suite no longer barfs out messages at the end, but gives us real-time, useful information.
c49c0ab Additional yeti fixes
ef00c49 Additional yeti fixes
0b3b7a6 fixes libyeti to not be tied to Apple lapack/blas
88eaa0f fixes libyeti to not be tied to Apple lapack/blas
2c6c0a2 pointless, but blah.
920bf55 pointless, but blah.
fcd03bf Fixed distribution bug in MADMP2 plugin.
f4e5f04 Fixed distribution bug in MADMP2 plugin.
c754465 Added some third order terms
0ef942b Added some third order terms
9d42d82 Fixed goofed up logic related to communicator choice.
f6768d2 Fixed goofed up logic related to communicator choice.
9e25534 added missing madness files
2afc018 added missing madness files
12cd678 Added blocked distribution of work.
c916bf1 Added blocked distribution of work.
2a3e76e MAD DFMP2 works in serial.  Bring on the MADNESS.
b0a948a MAD DFMP2 works in serial.  Bring on the MADNESS.
0f49ef7 Rob's new dfmp2 plugin to be made MAD(NESS)
66419a2 Rob's new dfmp2 plugin to be made MAD(NESS)
0e04766 added MADNESS serialization of Matrix
fed3208 added MADNESS serialization of Matrix
e43bbf3 removed printing
c350ca9 removed printing
50bd42f still working on uhf derivatives
17925cf still working on uhf derivatives
a6e9c34 removed extra fprintf
988d504 removed extra fprintf
0d7dac1 removed extra printing; modified parallel fprintf
92bd44d removed extra printing; modified parallel fprintf
9044440 Parallel run check in MintsHelper
aa19e5e Parallel run check in MintsHelper
77fe00d Working SCF/DFT threaded; working threaded gradient code
2f7fcb1 Working SCF/DFT threaded; working threaded gradient code
e585ea5 Added second order induction and dispersion
9effa18 Added second order induction and dispersion
e08f26b Done with second order exchange corrections
a2d75f9 Done with second order exchange corrections
ddd3dfb More SAPT2 work
025c612 More SAPT2 work
3a6ba4a Try using the correct input file, Simmo.
cf86f1a Try using the correct input file, Simmo.
aece144 Oops, I should also add the files, I guess.
55c2af7 Oops, I should also add the files, I guess.
9bb0050 Added an MOIntegrals plugin, to help neophytes.
678cb1b Added an MOIntegrals plugin, to help neophytes.
5521564 Small change to YETI files.
0b9c103 Small change to YETI files.
537b1dd Watch out, YETI's back.
3d4cae4 Watch out, YETI's back.
a51edf1 Removed old YETI/Smartptr files.
43f0ca3 Removed old YETI/Smartptr files.
5a13446 Added unrestricted OPDM / Lagrangian backtransformation.
0b2845d Added unrestricted OPDM / Lagrangian backtransformation.
c768f72 Added exchange terms to SAPT2
145d1e0 Added exchange terms to SAPT2
f1f26be Added Elst12 to SAPT2
88882d9 Added Elst12 to SAPT2
3046bf7 finished MADNESS integration
c950b13 finished MADNESS integration
e93a387 needed boost::
a49e723 needed boost::
7ca778c We have MADNESS
859d85d We have MADNESS
300e163 More SAPT2 changes
da2c4f8 More SAPT2 changes
ef2dd28 Attempts to refactor intermediates in the DCFT code
142b17e Attempts to refactor intermediates in the DCFT code
6fcc8e5 Not working version
4294d43 Not working version
97de098 Converted tau to SharedMatrix
c8a1367 Converted tau to SharedMatrix
0eb753b Oops
98cf9d6 Oops
c0a886c Adding SAPT2 code
29e1db8 Adding SAPT2 code
b761e58 Changes file number of SO basis Lagrangian
f0bc69f Changes file number of SO basis Lagrangian
ab0d555 Changes the name of the header file inclusion protection name
1df2981 Changes the name of the header file inclusion protection name
6ae2844 If current wavefunction does not have MO coefficients, attempt to go up the reference tree for them
6e3c69c If current wavefunction does not have MO coefficients, attempt to go up the reference tree for them
e01f97e Added Lagrangian backtransformation to libtrans.
e6bf067 Added Lagrangian backtransformation to libtrans.
00efccb Realized there is only one Lagrangian, fixed. UHF gradients almost work.
c03e9f4 Realized there is only one Lagrangian, fixed. UHF gradients almost work.
8db2f1f Range-Separated Pseudospectral Working. Jets_Beers++;
1ed5aef Range-Separated Pseudospectral Working. Jets_Beers++;
3910668 Pseudospectral work
b84d8cb Pseudospectral work
2bf37e5 Let there be a symmetrized derivative code (works for RHF, still working on RO/UHF)
8ada4d6 Let there be a symmetrized derivative code (works for RHF, still working on RO/UHF)
a25bf98 Initial version of SO ERI derivatives
9a749b8 Initial version of SO ERI derivatives
0f746c3 minor database updates, incl allow cc and introd pickle
3488eb3 minor database updates, incl allow cc and introd pickle
f7eddeb Code changes in preparation of symmetrized integral derivatives
b2bf7d2 Code changes in preparation of symmetrized integral derivatives
b109a4b Tranform characters in a valid filename into valid C++ function name
417f8f0 Tranform characters in a valid filename into valid C++ function name
44f0074 renamed function to match libmints style
ab36fc0 renamed function to match libmints style
deada3a Added integral_ accessor to Wavefunction
d821fe9 Added integral_ accessor to Wavefunction
d26ff7f Updated BAKERJCC93 optimization database. The 5 initially problematic structures have been resolved.
2c20f4b Updated BAKERJCC93 optimization database. The 5 initially problematic structures have been resolved.
189c520 Fixed bug in Wavefunction pertaining to the SOBasisSet becoming invalid and causing PetiteList to segfault
3e5c6eb Fixed bug in Wavefunction pertaining to the SOBasisSet becoming invalid and causing PetiteList to segfault
4724213 Remove duplicate FCI keywords
ee1dcb6 Remove duplicate FCI keywords
f775a3c Resolve apparent conflict read_options.cc
b561041 Resolve apparent conflict read_options.cc
3d95b50 DETCI options parsing, and fix options reading for ccwave
396cadb DETCI options parsing, and fix options reading for ccwave
1483fa8 More progress toward DETCI integration
4c6a73f More progress toward DETCI integration
d855baa Fix comment to be consistent with rest of code
8b5f462 Fix comment to be consistent with rest of code
ae916c1 added missing symmetry equivalent H atom to ACANIL01 in BAKERJCC93 db
6a9b56f added missing symmetry equivalent H atom to ACANIL01 in BAKERJCC93 db
634afe8 Geometry optimizations with custom energy function works
5a2a422 Geometry optimizations with custom energy function works
61c2aa2 CCSD(T) energy added to CCEnergyWavefunction
2a588b6 CCSD(T) energy added to CCEnergyWavefunction
97c9f63 Little update to OperatorSymmetry, MintsHelper now able to provide an instance of OperatorSymmetry
13b87ec Little update to OperatorSymmetry, MintsHelper now able to provide an instance of OperatorSymmetry
54a4661 Make doxygen docs make
a39ffa5 Make doxygen docs make
e9c5c00 Liboptions handles multiple allowed values for global keywords.  Basis extrap test is broken right now..
015bad7 Liboptions handles multiple allowed values for global keywords.  Basis extrap test is broken right now..
7c9abd4 Fixed liboptions, to prevent clashes between global options for differnt modules.  Started experimenting with different test run scripts.
472a564 Fixed liboptions, to prevent clashes between global options for differnt modules.  Started experimenting with different test run scripts.
f362bd5 Added the rest of the molecules and fixed one
9ecfb1b Added the rest of the molecules and fixed one
ada00b6 Added a geometry optimization database for testing
ce3cc14 Added a geometry optimization database for testing
764044c Check for double call to timer_done not needed
21a1ebb Check for double call to timer_done not needed
1072820 timer_init and timer_done removed from modules and replaced with singular call in Psi4's main function
0e189e4 timer_init and timer_done removed from modules and replaced with singular call in Psi4's main function
88de66c Make sure vectors are same length when doing vector_dot
f25e6b8 Make sure vectors are same length when doing vector_dot
1170f4c Fixed bug in UKS that appeared in optimized builds
dd50170 Fixed bug in UKS that appeared in optimized builds
52937e1 Some optimizations
280eb45 Some optimizations
da2eb97 I need the restrict keyword for some code optimizations
2d5e9d2 I need the restrict keyword for some code optimizations
a175ba5 masses cleanup
067c321 masses cleanup
1544889 default masses of atoms are set correctly
15d650e default masses of atoms are set correctly
daeb490 step_type {NR RFO} now working. Fixed error in logic.
a10ca85 step_type {NR RFO} now working. Fixed error in logic.
1d2aa2a This version can optimize a database of molecules. Changes are: 1) optking reads number of atoms from molecule() object. 2) python 'optimize' calls an 'opt_clean()' upon convergence, which removes the internal coordinate definitions and the optimization data (Hessian, forces, etc.).  We may or  may not prefer this behavior as default, but we should come up with a way to allow the user keep them.
eee18c6 This version can optimize a database of molecules. Changes are: 1) optking reads number of atoms from molecule() object. 2) python 'optimize' calls an 'opt_clean()' upon convergence, which removes the internal coordinate definitions and the optimization data (Hessian, forces, etc.).  We may or  may not prefer this behavior as default, but we should come up with a way to allow the user keep them.
10c9614 Removed unused m4 scripts from m4 directory
615d980 Removed unused m4 scripts from m4 directory
5773014 removed opt.py but not the reference to it
28a66a5 removed opt.py but not the reference to it
c71ea8d script to mostly auto-generate database files
a64221f script to mostly auto-generate database files
de7e49a Option to change default omega in KS-DFT
4e26fe6 Option to change default omega in KS-DFT
44b8c16 Option to change default omega in KS-DFT
c5f1654 Option to change default omega in KS-DFT
bb97fd8 CCSD geometry optimization via findif is now posssible
12fd89b CCSD geometry optimization via findif is now posssible
8e080a8 Working to get a CCEnergyWavefunction working, currently chkpt problems
305f459 Working to get a CCEnergyWavefunction working, currently chkpt problems
b871915 added function to return masses
7cd656d added function to return masses
6e5d86c SVN check-in test
798144b SVN check-in test
db91339 Missing return statement at end of non-void function
29bb9a6 Missing return statement at end of non-void function
6f88a5b Added HOMO size check to optimized omega procedure
61fbfdc Added HOMO size check to optimized omega procedure
6953a85 Annoying .so files in plugins not checked in now
2e6e217 Annoying .so files in plugins not checked in now
bd0deb7 Minor cleanup
428b7b4 Minor cleanup
3ee36e7 Two-electron systems now working with opt-omega procedure.
f788563 Two-electron systems now working with opt-omega procedure.
7ca3f40 Geometry optimizations with findif seem to work.
d833712 Geometry optimizations with findif seem to work.
c9923db Interpolation of F matrices in optimized-omega
a45e4ce Interpolation of F matrices in optimized-omega
b71ccff added comments, changed displacement size in findif updated scf5-f5/output.ref
47ec3f7 added comments, changed displacement size in findif updated scf5-f5/output.ref
ec38348 modified fd_grad to use Python objects (makes input files a little nicer)
46efcbd modified fd_grad to use Python objects (makes input files a little nicer)
f466892 Modified the findif gradient code to match analytical test scf5; also prettied up some printing
04f6643 Modified the findif gradient code to match analytical test scf5; also prettied up some printing
19e4627 Regula Falsi 3 is best for IP roots in optimized omega
f8c3506 Regula Falsi 3 is best for IP roots in optimized omega
bffb07f Updated findif to updated Molecule class
81e4382 Updated findif to updated Molecule class
185c084 removed some printing, proper use of CdSalc should use hexadecimal for picking irreps
2370818 removed some printing, proper use of CdSalc should use hexadecimal for picking irreps
92a8d91 Project out rotations and translations from cartesian displacement salcs
813f6c1 Project out rotations and translations from cartesian displacement salcs
596a1bc First checkin of optimized-omega procedure
e62a9e8 First checkin of optimized-omega procedure
94ed376 Minor cleanup
a18cb8a Minor cleanup
dadeb59 Minor mod to supposed memory problem with plugins
9674859 Minor mod to supposed memory problem with plugins
56b26c6 rho not being set in the fundamental for RI integrals
5fd0c9e rho not being set in the fundamental for RI integrals
982072b Really long DFT test case added, hope to speed this up soon
aea9c17 Really long DFT test case added, hope to speed this up soon
fdf6e3c Omegas, Hybrids, GGAs, in any combination working for RKS/UKS
1477e50 Omegas, Hybrids, GGAs, in any combination working for RKS/UKS
6bd3e37 Lots of Omega work
258a131 Lots of Omega work
95ce131 Finite-difference gradient by energies code, with test case scf5-fd. Gradients are not quite correct yet, but soon will be and optimization works. scf5-fd/output.ref should be updated when libmints has its salcs in final form.
a061b70 Finite-difference gradient by energies code, with test case scf5-fd. Gradients are not quite correct yet, but soon will be and optimization works. scf5-fd/output.ref should be updated when libmints has its salcs in final form.
58a442d Removed SimpleMatrix usage from Molecule.
5186589 Removed SimpleMatrix usage from Molecule.
2c9e675 Found a double call to timer_done culprit
1321f8a Found a double call to timer_done culprit
9429fc0 Timers were not being returned to a known state in timer_done
ef78a52 Timers were not being returned to a known state in timer_done
30ffab8 Map iterators immediately become invalid when erased.
759f28c Map iterators immediately become invalid when erased.
78e6c08 ok, changes I made didn't work
b430214 ok, changes I made didn't work
4c3a323 working efficient dcd'ified integrals
312bcb4 working efficient dcd'ified integrals
05a13d4 deleted things I needed
a2c6ace deleted things I needed
a99f971 Uses Andy's DCD class
c637c73 Uses Andy's DCD class
ef3fe86 free cleanup, and some comments
60c29dd free cleanup, and some comments
df107b4 use permutational symmetry for all AO-TEIs
4806462 use permutational symmetry for all AO-TEIs
fc46a53 just a few little fixes
947373b just a few little fixes
346967b fixed memory leak
9288126 fixed memory leak
d6190cf my rebase brought back this file...nuking it again
11d7b3a my rebase brought back this file...nuking it again
f417b0f removed dead code and use permutational symmetry in ao ints
c0742e6 removed dead code and use permutational symmetry in ao ints
2224364 SOShellIterator returns shells in AM order suitable for libint
ae3fa9c SOShellIterator returns shells in AM order suitable for libint
a6b8d7d New SO ERI code passes all test cases
55b6f20 New SO ERI code passes all test cases
2467fcf very close to properly working SO ERIs, just producing some redundant values
37022da very close to properly working SO ERIs, just producing some redundant values
06c69d4 conditional, not assignment
e069759 conditional, not assignment
0d7d353 fixed clang++ compiler warning
861962a fixed clang++ compiler warning
ada0614 I didn't use proper ifdef syntax here
60f1300 I didn't use proper ifdef syntax here
1ae5d45 & is bitwise, not a conditional
17004a3 & is bitwise, not a conditional
f7e4be4 I got tired of the >30 deprecated conversion warnings in here
d175b57 I got tired of the >30 deprecated conversion warnings in here
4cb5c31 Added doxygen to PetiteList
69e5ea3 Added doxygen to PetiteList
177293c dcd/dcr in progress
cb57ddf dcd/dcr in progress
7c8b87b symm bits re-enabled, atomic stablizers use bits
377035f symm bits re-enabled, atomic stablizers use bits
fdc1d9d working on optimizations
49234b3 working on optimizations
f0dbfa1 added molecule.set_geometry( Matrix ) changed CdSalc component lookup to const function
1fa4ab4 added molecule.set_geometry( Matrix ) changed CdSalc component lookup to const function
0a32b21 Small memory error in conditioned PS
8a35407 Small memory error in conditioned PS
875e6ed Scalable BS radius option for PS grids
5203677 Scalable BS radius option for PS grids
c297b8e Arbitrarily-conditioned PS fitting procedure, N^5 MO integrals in mintshelper
48aaa01 Arbitrarily-conditioned PS fitting procedure, N^5 MO integrals in mintshelper
4bee749 Citation error in Hackbusch Laplace quadratures
b427285 Citation error in Hackbusch Laplace quadratures
5d27ef6 Added more info to the DCR class.
bda2a12 Added more info to the DCR class.
2bc7ca2 Added OPT type keyword
8eff214 Added OPT type keyword
0a749cc Some KS work, added nproc() and me() hooks to python for parallel file work
50a7155 Some KS work, added nproc() and me() hooks to python for parallel file work
5e8571d new skeleton irc file
d62961d new skeleton irc file
5321492 Added code, to generate code, to do double coset decompositions.  Caching the data structures like this, rather than computing them on the fly, should speed up SO integral generation quite a bit.  Hopefully.
808a288 Added code, to generate code, to do double coset decompositions.  Caching the data structures like this, rather than computing them on the fly, should speed up SO integral generation quite a bit.  Hopefully.
8e5c70d static cast of ErfERI* to TwoBodyAOInt* for compatability with new threaded TwoBodySOInt
9f60f16 static cast of ErfERI* to TwoBodyAOInt* for compatability with new threaded TwoBodySOInt
840fc73 Pseudocrazy stuff
7ea936f Pseudocrazy stuff
c62bd7d organized step functions in optking
fd68c34 organized step functions in optking
1296786 Adding accuracy checking for DF/PS integrals by (ov|ov) type
2cf56f2 Adding accuracy checking for DF/PS integrals by (ov|ov) type
95ed41d Pseudospectral MP2K in O(N^4)
67266dc Pseudospectral MP2K in O(N^4)
e65f4c9 Delta-Epsilon pseudospectral complete
578d526 Delta-Epsilon pseudospectral complete
9f8e5b2 Returning libmints to its former gloriousity
83fcd90 Returning libmints to its former gloriousity
591fb1c Changed Pseudogrid constructor
cdfd3b6 Changed Pseudogrid constructor
0264bac Some epic pseudospectral/DFT grid work
2d99f5b Some epic pseudospectral/DFT grid work
01db6f9 added forgotten file to do P-RFO for transition states
1e47344 added forgotten file to do P-RFO for transition states
f82ef9f does P_RFO for transition state optimizations
8564711 does P_RFO for transition state optimizations
75de922 forgot to check in this file which takes backward steps if opt goes awry
73c6f2b forgot to check in this file which takes backward steps if opt goes awry
c0eb64b crudely dynamic trust radius implemented by Grant Lindh
286eb9c crudely dynamic trust radius implemented by Grant Lindh
ee9c0ba Stopped some bleeding in the SAPT code
05f529b Stopped some bleeding in the SAPT code
573e5b3 SAPT can use two fitting basis sets
9d30253 SAPT can use two fitting basis sets
19ddd1e configure.ac for MOM test
01a7430 configure.ac for MOM test
93bd7f4 Some deletes from libfunctional
9ed05e4 Some deletes from libfunctional
94bbf9a Test case for MOM (Water example)
d1a1245 Test case for MOM (Water example)
02bb1f3 Some wB97 work, and a little PS work
e0cf282 Some wB97 work, and a little PS work
7f421ac wB97, wB97X and omega integrals
75cc790 wB97, wB97X and omega integrals
a0657d0 prettied up the CdSalcList printing, added atomic stabilizer to petite list
68878f4 prettied up the CdSalcList printing, added atomic stabilizer to petite list
b363097 Added some comments about DOCC/SOCC options etc.
f9cad57 Added some comments about DOCC/SOCC options etc.
b49c895 cdsalc'ed SO one-electron integral derivatives appear to be working
3f81f36 cdsalc'ed SO one-electron integral derivatives appear to be working
22eb37d almost working symmetrized one-electron derivatives
b275c73 almost working symmetrized one-electron derivatives
be6d285 Psi4 can not link with CMake; tests and install not implemented
ee562c3 Psi4 can not link with CMake; tests and install not implemented
da7cc31 well it compiles....linking on the other hand
f2726d9 well it compiles....linking on the other hand
fd886ce working on a CMake compile system
83da627 working on a CMake compile system
c88acde Changed the way molecule handles charge and multiplicity, so that values set in the options, after molecules are created, are no longer ignored.
63f389d Changed the way molecule handles charge and multiplicity, so that values set in the options, after molecules are created, are no longer ignored.
130e867 added boost:: to shared_ptr's
2952595 added boost:: to shared_ptr's
0e9dc33 Orthonormal basis pseudospectral
a7cb0b5 Orthonormal basis pseudospectral
2cbff4a many changes needed to compile with MADNESS
d7e056d many changes needed to compile with MADNESS
44b5d9b Merge branch 'dcft_convergence'
ca16d5e Merge branch 'dcft_convergence'
531278f Tweaked DIIS in DCFT.
b9f64b1 DCFT DIIS tweaks.
924012e condition "and" and "or", not bitwise "and" and "or"
5ca12f1 a couple possible typos. warning- long compile
cd2eeaf Revert "clean ups"
bdbdae2 missing force_cartesian_ usage
05e1b03 trying to get the integrals working again
07f57dd trying to repair what i broke
2a5d861 added FittedSlaterCorrelationFactor
2363c77 initial version of F12 integrals
21d0f85 stuff
c964a20 clean ups
bf1adac changes needed to compile on my laptop
1611e8d code cleanup
9a934f7 Small change to read_options, default WFN values in CI were causing all non-CI modules to crash
f428dd1 Small change to read_options, default WFN values in CI were causing all non-CI modules to crash
bc5159e database can call another wrapper, formatting changes to variable map
53ec964 First working pseudospectral code
020bdc7 Initial SCF-Ninja work
21241c6 Added fully-pivoted Cholesky algorithm to Matrix, for use in true Cholesky localization, and testing of rank-decomposition methods
b068f65 Added the ability to flag keywords as expert.
bff0f1f adding old Dunning basis sets from psi3
17e0add adding Karlsruhe/Ahlrichs basis sets
3079965 adding Karlsruhe/Ahlrichs basis sets
75865f2 adding Karlsruhe/Ahlrichs basis sets
24b5510 added ability to obtain top source directory code
2571413 basis set housekeeping
aef9f7b Dunning Douglas-Kroll basis sets
cc51ec9 Dunning Douglas-Kroll basis sets
0b63f8c Dunning Douglas-Kroll basis sets
e02c81d extra elements for aug-cc-pvdz-prime
daa8c2e updates to existing Dunning basis sets
fddec82 updates to existing Dunning basis sets
5bb25a8 updates to existing Dunning basis sets
5b5a600 updates to existing Dunning basis sets
984224c updates to existing Dunning basis sets
8b9d472 updates to existing Dunning basis sets
afdbfc3 All tests now pass with the new pure transformation code stuff.  The user can choose whether the pure transformation is folded into the SO transform by setting a flag in the PetiteList c'tor.
195a542 DF was broken by an inconsistency in the ordering of p orbitals. Props 2 test doesn't work right now, more digging to do....
d05c8c7 Combined Spherical and SO transformations, to speed up SO integral generation.  Conventional SCF tests pass (at last), but the DF integrals seem to be broken.
0c8f95c Started to fold the cart->pure and AO->SO transforms together.
df4dcd5 Small fix for DCFT when computing CEPA0 energies.
e05e1e3 DIIS in direct RPA
f6cddda Risky Cholesky in dRPA
6c30b2c Fixed dRPA diagonal criteria for degenerate eigenspectrum
2c06a13 Small fix to databases for ri_basis_cc. Nice work Lori
c911003 Fixed delta tolerance for dRPA, ready to rock Hesselmann's MP2C boat
01a71a3 Sorry Lori, SAPT fixed again
f7615bf add symmetry off option to databases so dfmp2 works
a5674c8 Flag for CD-dRPA
a3c4e44 Even more CD-dRPA work
9d2626f Cholesky dRPA debugged
74319c8 More work on CD-dRPA
d450ec9 DF factorization of direct RPA
c88b03d Python hooks for dRPA
5f0c619 Slight change to extern.cc
7452c7b Files are cool too
0516a0b Stubs for direct RPA
cc01d35 farming out database jobs and collecting results mostly working
45dfc30 Added general ExternalPotential object and hooks to SCF through Python
a327be5 symmetry with ghosting fix, counterpoise available in database
78e9703 Echo of user input to output, like QChem
662ec81 Quick mod to V integrals to allow for arbitrary array of partial charges
0a4ab28 Undo small proc.py change
4cf8a5c databases now working with sapt, new HSG and RGC10
efe0807 reset symmetry outside molecule string (feel free to shriek and correct)
3537b47 path updates for database, new JSCH and HBC6
14b6d1e Process::environment now available to Python (any changes made to it are not permanent)
af4024b loosening matching tolerance for scf10
1839631 added typedefs for shared version of (One|Two)BodyAOInt and (One|Two)BodySOInt
3b351b5 matrix factory now accept an SOBasisSet object
d4aba02 renamed MultipoleSymmetry to OperatorSymmetry since it handles more than just multipole operators
37ec135 Latest SAPT code
5329a18 database progress (NBC10, NHTBH) and test case
8a0e978 Made exch-disp ULI safe
a8d4ff3 Katie & I fixed the order of the orbitals in the Molden file
1c5418f GWH Guess Implemented for RHF and ROHF
b7857e7 Small change to proc
f81ae79 Fun with quadrature file names
a4d7b7a Trying to fix issues with AIO
f16f919 modified OneBodyAOInt::compute_deriv1
e986c6e clean up
ad58e68 added dsygv diagonalization to Matrix
65d0a9d Make no default wfn
a759fcd More work to make DETCI PSI4 compatible
6fae727 CC tests work again
ad09c4e Fixed what Rob broke in r1707
be9f7b4 Back to PSIO, AIO still being painful
c68738f Fixed SAPT printing
0e5a257 Infinite loops are bad
bfa7d6f DF-SCF Fixed (Ed says)
394a643 Changes to AIO
bd8bc3f Some timers for venom
52f15d1 Adding standard test sets (S22) to python driver
9fcd841 Minor temp fix for huge disk-based DF-SCF (synchros not quite cool in AIO)
0344a73 Disk-DF-SCF fixed (again).
3b91f59 More DF-SCF work
6826520 Some printing/summary for MP2C
7e8e6aa Reduced the SAPT IO
5232bcb Fixed a numerical instability in the SAPT code
1751346 Start making detci PSI4 compatible
3608a01 Stubs for detci. Good bug dead bug is coming to PSI4!
b911964 don't need to save the matrices in mints3
22cd8b2 needed tighter density convergence and to relax the quadrupole check
90616a3 slight phase change in the new AO to SO transformation matrix caused this test to fail
7d4f718 possibly fixed bug in the unused (soon to be used) moment integrals
0d2b377 Make system stops on failure now.  A couple of test cases need their reference values updating because they don't work right now.
6d5f777 Used projection operators to symmetrize the basis, instead of SVD, because SVD introduces random phase changes, which screws everything up when using multiple instances of AO->SO transforms.  Still need to fold the Cartesian->pure coefficients in there, and fix the strange corruption being caused by MintsHelper.
26c71aa MP2C finally fixed after finding the mistake in Hesselmanns paper. Nuke em Rico!
cbf44ca MP2C finally fixed after finding the mistake in Hesselmanns paper. Nuke em Rico!
e4bc8b5 Small tweak to MOM to redetermine DOCC/SOCC for UHF. Not totally happy with this, single beta occupation is allowed, but CCSD cannot handle this
8a68d72 Small change to SAPT code
420eff8 Psithon print variable map function added (did this a long time ago): prints a list of all available variables
0acbbae I added some if (Communicator::world->me() == 0) before the fprintf calls in libmints/molecule.cc, libmints/basisset.cc, and hf.cc. Multiple processes were writing to the output file, and this fixed the problem.  Need to find out why this is not getting taken care of in libparallel/fprintf.cc
1a8a9e3 I updated libparallel.  The send, recv, and bcast are now templated to take any type.  They all take the arguments; type *data, nelem, and send/recv/bcast.  The template type gets converted to bytes, and then the virtual functions raw_send, raw_recv, and raw_bcast are called. There is also a templated sum function that takes any type.  It also converts the number of elements to bytes, and then calls the appropriate raw_sum.  The user will now only call send, recv, bcast, or sum.
f508798 I added a applied a patch to libboost_filesystem/path.cc, which fixed a bug with locale.  I also changed all of the shared_ptr calls to boost::shared_ptr.  This fixes an incompatability issue with psi4 working with madness and global arrays.
95c76ed whoops, configure.ac gets its own checkin
ea2e277 test case for dipole/quadrupole and complex input
7e74c67 quadrupole and traceless quadrupole oeprop (verified)
c50587b Disk DF-SCF fixed (star). Woot!
5348e04 Disk DF-SCF Work (Clockwork algorithm)
47be5fc new no_com flag for molecules, and cleaned up oeprop output
3537abe working symmetry nabla and angular momentum integrals
823c781 working nabla integrals
9386b28 NBO writer in progress.
56247f9 plugins should compile again
23aa802 commented out the "Doing DF-SCF iteration with 1 blocks"
355f127 clarified documentation for apply_symmetry and remove_symmetry functions in Matrix
652fe48 Almost-functional NBO writer; the density matrix isn't quite right yet.
40a3b1c should have been psi4-dec.h, not psi4-def.h...never include psi4-def.h
5432233 Changed some AIO_Handler to AIOHander
20c3855 Some DF-SCF/code cleanup
7481553 A few more changes to AIO
0159421 Made AIO more robust and some changes to SAPT induction
0205a2a Halved CPHF disk io
f5bfbd1 cleanup, helper functions for testing matrices, and more test cases for angular momentum integrals
71889de cleanup in libplugin
e586611 Addendum to Open-shell MOM excited states
cf2c589 Open-shell MOM excited states
8544c0f MOM excited states for UHF
7b8d36b Altered orbital printing for non-aufbau cases
2b22f80 Apparantly git didn't catch my last MOM changes
a2a8a3d new test case for angular momentum integrals (further testing is needed [plus more types])
11ee42f found another one my compiler does not like
3129c92 again my compiler does not like this
7e90012 removed unnecessary variables
bd0c89e -n no. flag did not work as written
41b1623 cleanup and comments
b65004b my compiler doesn't like this
c6daef0 angular momentum integrals appear to work
dca95e5 added BasisSet::construct and Gaussian94BasisSetParser to python
e5f22e6 moinfo_base.cc does not need mints.h
a245aa3 MOM fixed
37d22b0 Occupations are now printed during iterations, if they change.  UHF occupation bug fixed.
3834b65 ROHF now has DIIS.
f5adc99 Oops, should print to stderr, not stdout.
b1c8b50 throw if Python fails..
78aa023 Little refactoring ahead of ROHF DIIS implementation.
9abeefa rewrote diagonalize_F to use matrices proper and got rid of memory allocation each iteration
33f5a48 Initial MOM code in SCF
0789bde temporary fix to the problems caused by Rob
e30351e cleaned up compiler warnings, plus I don't know what you were doing Rob
b0d60e5 compare_* python routines were printing values labeled incorrectly
e9ce715 Removed some I/O from the SAPT code
0bbd94d First work on symmetry compatible DF-SCF/automatic reuse of (A|mn) integrals for SAPT and CP
36b672d Moving stuff in df.cc
a9155d2 Moved a couple things north to Wavefunction
5d95cb2 Fixed the set_diagonal problem which causes X to be rank 1 (one nonzero orbital eigenvalue), icpc was getting really confused by the excessive const * const business
c9e6df0 More SCF Cleanup
fabc581 DIIS fixed for RHF/UHF/RKS/UKS with Canonical
10cfbed Some cast-up/SAD work and default fitting basis sets
d6ab04b The ubiquitous Have a Nice Day flag for grep checks
6357b40 Printing in SCF cleaned up
4833252 Finally have READ working for all symmetries with UHF/ROHF
c35006f Some Canonical Orthogonalization/SAD/Guess work (not to be confused with guesswork)
083b3f3 Some Canonical Orthogonalization/SAD/Guess work (not to be confused with guesswork)
d8a10b9 Mayer and Wiberg bond indices and valences were added
1815177 dcft test cases were not deleting scratch files
c8ecc3a Updates user manual / samples.
9251c1b Basis sets can now be specified in the input.  Mints2 test tells you how.
cf2739e removed cints, cscf, oeprop, and util/psiclean
6a6d40e Make printing nicer
7742c66 Print nuclear repulsion energy, and print S, T, V by default
8359534 Some timers and better error checking in the SAPT code
23df70f Simple changes to the threading in the SAPT code
c50929f Cleaned up some memory leaks in the SAPT code
6779a4a Removed junk notes file
17d8463 New test case to show the many way basis sets can be assigned to atoms
f158f6d Tests now record which ones have run and, on subsequent runs, will only run those that have not be run already.  Make testsclean in the objdir, or make clean in objdir/tests clears the records, just as in psi3.
3268fc9 Oops, same problem with chkpt.  Seg fault begone!
a3deadb The seg fault in the DCFT tests resulted from psio_close now using Comm::world, which can go out of scope before psio.  To avoid this, no calls to global objects or to psio should be made in d'tors.  DCFT now does all of this junk in a finalize method, like SCF does.
54ea380 Lowdin charges were added in oeprop. A slight modification to Mulliken charges subroutine was made.
3ffda47 SAD restored
040c6cb Final changes to the SAPT0 code
0ed519c Slight fix to SAD for dummy atoms
1e07d2e Basis set can now be assigned on a per-atom basis.
a5414db Fixed bug in ZMAT handling, which showed up for torsion angles 180 < d < 360.  Also permitted linear bonds in ZMATs now, I think.
b14aa8f Molecule's symmetry check now considers basis sets being equivalent in determination of symmetry.  Per-atom basis set specs on the way...
e79d83e Renamed Wavefuntion's reference_energy variable, now that it stores reference_wavefunction.
1487bcc SAPT code is fast again
10a6d2b Changed RFO_ROOT argument (back) so that 0 implies ground state; 1 TS; for consistency with upcoming P-RFO code.
4adce47 Refactored variables to make DCFT more consistent with Wavefunction.
a4da293 DCFT now derives from wavefunction.  Reference wavefunctions supported in wavefunction.
9e1327d Fixed the problem with the basis set extrapolation for users that choose to retain their file32
e5a0420 Added a script I use to .gitignore.  Side-note:  We really should maintain our own seperate .gitignore files somehow.
530ab10 Minor bug fix for boolean option handling.
68f9970 Removing namespace boost broke the plugins.  They should be sorted now.
5844a44 You down with DCFT? (Yeah you know me.) Who's down with DCFT?..
d11e4fd fixed a bug I introduced into the Matrix
c947475 More SAPT changes
95d3618 A few changes to the SAPT code and test case
dd2a6ef Added origin to quadrupole/tracelessqaudrupole
d4314a3 trivial recommenting
2c7a0f3 quadrupole oeprop (wrong answers at present)
fd67d30 added basis sets for f12
8d00efa Changed isnan (giving compiler problems, C++0x supported, not C++) in gshell.cc
f3372b7 added using namespace boost to tracelessquadrupole.cc
ded0c40 removed all "using namespace boost/psi" from the headers
1388474 partial fix to using namespace boost
a86b0d7 removed dead code from eri.cc
88f4780 Added traceless quadrupoles (* not yet correctness checked) and hooks for properties integrals in MintsHelper
90700b7 Third time at SAD fix
e343127 SAD Guess fixed for zero occupation case
16aa11b Added -n (thread number) flag to psi_start.cc
d58b327 Added -n (thread number) flag to psi_start.cc
c214bdd Added -n (thread number) flag to psi_start.cc
a73af74 added wrong origin to dipole
79f347a additional checks for builtin compiler functions
8e3ed94 added compiler.h for builtin compiler functions
f1368fb added variable origin to dipole, working on nablas
193998c interface to the nabla integrals from the integral factory
5d8e3bc This should make the SAPT test case work again
61643fc Added Laplace transformed dispersion to SAPT code
eb7fd7c Added Laplace denominators for dispersion amplitudes
aff65ff Changes to SAPT code
7ab44c2 made ''rfo_root'' keyword more friendly: =1 (minimum) =2 (transition state)
61ed1a4 Compare int python function.
4bcce05 Input tweak for backtrans plugin.
8001471 Fixed bug in documentation script.  Updated samples.
d63b50c Minor renaming.
6323924 Fixed the basis set extrapolation function to be able to correctly run tests
7ef8a1e Added test functions for basis set extrapolation
65ed9db Make PDF's of documentation
e0e6aeb check for ps2pdf
0160226 removed extrema from configure.ac
c43fd24 removed "using namespace boost;" from all header files
0cb8eb7 removed boost compile warnings
044ffb7 Fix underscores in documentation
24f037b Basisset can return the max number of bfs per shell
1a7fbce mocube out
b8a746a removed extrema.
ece2660 molecule constructor sets default conversion to ang to bohr
90dfaa8 doxygen makefile configured to also make documentation compatible with XCode.  Documentation on how to import into XCode forthcoming...
314c4b9 wrappers.py updated to include basis set extrapolation convenience method.  Documentation forthcoming...(or in the file itself if you want to know now)
013ac42 added psi4.xcodeproj to gitignore file
ac13091 merge fix
a19b083 fixed undefined reference
77de917 Added blank comments to read_options.
37a075d Vector zeros memory on construction
85cbd23 Added nalphapi_ and nbetapi_ to reference_wavefunction
9efb931 broke mintshelper
d0d08eb added angular momentum integrals, not tested
f44719c remove old input3 ref in configure.ac
15ee0f8 modified some doxygen documentation stuff
b368986 mints helper does not need to keep the parser around
474934f Dipoles Oeprop
91ff224 Adding response procedures.  Not yet fully functional. -TDC
77ce3af forgot nabla.h in mints.h
35dc3dd nabla integrals added, not tested
992306f removed input and input3
9e2b6ec updated optking keyword enumerated types; gracefully exit if generate_intco_only = true
5e908ea updated enumerated optking keyword types
316d48e added symmetrization of geometry after displacements
5f6cbda Fixed restricted_ in Prop
22913f3 Initial Mulliken charges
9ea6f89 bug in mintshelper fixed, fixed printing in matrix and orbital energies to fit in 80 columns
f0f41e4 fixed reading wrong option for optking
b7715c3 optking's options put into read_options.cc
4d707da commented Wavefunction
69b479f Patch for UKS, still having convergence problems
86c4a26 Moved orbital printing up to HF, for consistency between reference types, and for more compact code.
572dca1 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@1523 6a214465-e6f0-41bc-91e6-de896bb96b5e
73ecc08 routed throw statements through user types
7589284 added oeprop object/inpsight module
df8df29 bmintz: integralfunctor.h has been parallelized/serialized with MPI.  Currently the direct algorithm is the only truly parallel code, but all of the other algorithms will run in serial with multiple processes.  This means that we now have MPI-based direct parallel rhf, uhf, and rohf references. yay!  The HF code will work with MADNESS, but it is currently not utilizing the thread pool, so there is still a lot of unrealized parallelism.
72985d6 bmintz: libpsio has been serialized. That is, all open, read, write, and close calls are only performed by process 0.  The required information is subsequently broadcasted to all processes.  Need to make sure that all libckpt and libpsio call are performed by all processes.  I have updated rhf.cc and hf.cc.  I also had to add some syncs to optking, so open files remain open until all processes are finished with the file.  The disk i/o will need to be serialized in optking in the future.  Currently all test jobs run with one or multiple processes.
11754d1 removed duplicate print option from all the modules, added some doxygen doc for optking for Rollin
a44f6d3 Fixed dfmp2_2
4807921 refactored mintshelper to libmints naming scheme
2845cae SCF iteration output fits in 80 columns
63efe97 Somebody didn't comment the props1 test correctly.  I'm looking at you, Jet.
8d373c3 Updated the samples.
19d6e1e Told git about the new objdir structure.
1fe0ad8 autoconf doesn't allow comments inside macros, so I removed the reference to tests/cc13.
b0b8283 ROHF rewritten in terms of alpha and beta quantities only, to make it closer to UHF and to make Fa and Fb available for post-HF treatments.  The Fock matrices and densities are those of the underlying wavefunction object, as they should be.
43d2627 UHF test case that doesn't match psi3 output
82dccb6 scratch filenames include process id to prevent conflicts between different running instances
348a3d1 somehow I duplicated a bunch a boost files
2baf4f3 small little updates to the boost files...plus they added a dependency to boost system library
4b1dce3 needed boost typeof headers
a0a946e v3 of boost_filesystem is the default in 1.46
5e6acb4 updated boost_thread to 1.46
9bcb609 updated boost_regex to 1.46
1e160fc updated boost_python to 1.46
a2b3fd0 updated boost_filesystem library
b71c2f0 updated boost headers to 1.46
b7dd1a4 TMI
920d706 More HF cleanup.  All the chkpt crap is handled in one place now.  This makes it much easier to handle node 0 checks and to nuke the code when we no longer want to use chkpt.
06fda87 Refactored pkintegrals a little, to make it easy to do disk-based PK.  Redefined J so that it's always constructed from Dtotal, i.e. that for RHF, G = J - K, and UHF Ga = Ja - Ka, etc.
1399b75 updated optking to bring into line with initial qchem checkin
99dbbf3 code cleanup
2ded2ec Initial UKS
4c5e7a7 Lots of functionals, new RKS code
7e62749 That was a surprisingly smooth merge.  There's a load of dead code to remove now, but the refactoring of SCF is progressing very nicely.
0ec0ab7 PKIntegrals class is here, and it works for ROHF and UHF.  It will also work for RHF, with very minor tweaks, which are on the way..
334a809 Cleaned up some free/delete stuff
9c66ca7 working refactored scf code
0138132 working on cleaning up scf
d587f1d getting ready to move RHF|ROHF|UHF::compute_energy into HF
4db8c10 Changed the input parser for molecule... is now units then specification
e7388fd Added a throw if basis set does not exist.
e390478 removed dead code and updated psi4 --help
09835c7 I swear I can spell repulsion
27997d1 Ca != Cb in UHF (this is why I like RHF)
4c94e00 It ain't UHF if it doesn't tell you how bad it's contaminated
a83a713 Symmetry check for DF codes.
69b6575 Some changes/new test case for Functor'd SCF codes
248cd1f ROHF works with the functor system now.  Direct/out of core are fine.  Seg fault in DF right now, which should be easy to trace.
5d9dcf1 Fail.
2686b0c Minor refactor of rohf.  It works, but needs functorizing.
4c4caf6 Patch for new clusters with undefined OMP_NUM_THREADS
248d568 Fixed set_n_thread in process.cc
e94a40a working findif dipoles
5999aad ok...dipole perturbations appear to work
979b5e0 refactored wavefunction matrix factory variable (factory_) to be a shared_ptr...reenabled perturbing the hamiltonian
55d091c added restricted flag
eeae209 removed unneeded code
10f55ee added another check for builtin compiler function
7282964 new basis set and test case
eecc880 Removed redundancies in MintsHelper functions
3d6f8fe Refactored MintsHelper to create molecule, basis set, SO basis, integral factory, and matrix factory objects when initializing a MintsHelper.
0ca1e2c Allowed asterisks in set variable commands, for Pople basis sets.
7a53ac3 Forgot to svn rm cholesky/poisson.cc
57d1bb0 Fixed SAD guess with new Functor framework
abfa91c Check for null irrep in moinfo.  I hate these bugs.
261e2a4 Minor wrap of bcast for zero irrep case in Matrix
b936d21 Minor change to uhf.cc for DIIS in multiple runs
bb26a73 Removed calls to undefined fxns, so we can link with plugins enabled.
df9a58c Problem resolved
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91e2e9b Pseudospectral grids...now with less special characters
58b0c82 Pseudospectral gridssvn add grids/svn add grids/!
8abeb90 Core DF-SCF with functors
80270b3 Tweaked J build - only one spin case is needed.
5abdd1b Removed the junk about nonstandard integral ordering.  It was annoying.
90c1b7c merge fix
ac62990 blah
afca584 Tweaked the pseudospectral SCF code, so that it uses a functor.
7cd803c A few changes to lib3index and libdfcc
7ace9c1 Fixed a seg fault in lib3index
2e69708 Some rudimentary DF-MP3 capabilities.
52d1b22 took out a lot of unnecessary printing from the dfmp2 code
4984176 cleanup
ac4e030 removed unnecessary code and add comments about Boost.Python into export_mints.cc
620b94a duplicate typdefs and misplaced typedef
8f972dc Patch for running SCF with DIIS on MPI
4db9b0c A couple of changes to dfcc
05cccf3 Added timer initialization to cclambda.
a1b3f17 Added sorting to diagonalize.
bc8bedf turned down sad1 first iteration check
abdd0ef Removed Yeti for now. It's going to undergo quite a significant facelift, so I'll put it back in later, along with smartptr.
b6ba058 Added J-only functors for use in restricted and unrestricted DFT.
e18c7e2 Oops, I forgot to add the functors to the commit.  Sorry, Lori.
4e600ee RHF now uses the generic functor for out of core and direct methods.
d70063c Doin' the funky functor dance. The next stage of refactoring is complete, with functors provided that will allow us to do out of core and direct generation of J and/or K matrices for any reference type.  About to activate the code in RHF.
2d0f40a More DFCC work (iterators are done)
0688174 DFCC work
ed3833c patch for geometry optimizations
32f560b added minthelper one_electron_integrals wrapper
9e15fa8 added checks for compiler builtin functions to help with performance
06b4477 removed unused code
0d0edbd cleaned up some compiler warnings in libmints
f5098e0 Fixed a few memory leaks in the SAPT code.
e49ba4b Fixed some file size issues.
22b7c8e working spherical derivatives...added 2 test cases
db2f1ce working on potential int patch
418048e clean up
c359f06 working on salc'd oei derivatives
6cb4631 fixing derivatives
e119b90 First step of refactoring SCF.  The Ca_, Cb_, Fa_ and Fb_ matrices are used throughout, rather than local copies for each subclass of wavefunction.
3ca9b96 Some changes to the exchange evaluation in SAPT
bba1baa Rob's 1/x quadratures
447537c Rob's 1/sqrtx quadratures
48fac00 Copy/paste fail.
19a9559 Forgot to update the eigenvalues for the semicanonical case.
2286c0d Added new MP2 plugin to demonstrate libtrans.  Fixed minor memory bug in libtrans and the destructor of MCSCF.  Started to refactor SCF a little.
c102e08 updated reference files for tests/scf6
7c83329 Fixed Andy's request for all scf calls and using the reference option to determine type
c9c63dd DF-CCD is slightly more respectable
9b98785 Adding 1_sqrt(x) Laplace quadrature rules for 5* points (tens)
a261d08 Adding 1_sqrt(x) Laplace quadrature rules for 4* points (tens)
b5ce9e6 Adding 1_sqrt(x) Laplace quadrature rules for 3* points (tens)
55377ba Adding 1_sqrt(x) Laplace quadrature rules for 2* points (tens)
3273202 Adding 1_sqrt(x) Laplace quadrature rules for 1* points (tens)
65a5546 Adding 1_sqrt(x) Laplace quadrature rules for 0* points (tens)
b51cde6 Adding 1_x Laplace quadrature rules for 5* points (tens)
e80a47f Adding 1_x Laplace quadrature rules for 4* points (tens)
c4ef975 Adding 1_x Laplace quadrature rules for 3* points (tens)
082e9ef Adding 1_x Laplace quadrature rules for 2* points (tens)
4414972 Adding 1_x Laplace quadrature rules for 1* points (tens)
a70638c Adding 1_x Laplace quadrature rules for 0* points (tens)
dc5b3cf Skeleton of Laplace quadratures
715d57b Libaries are all exported when --with-plugins is used on Linux.  This means that the plugins don't need to link any psi libraries any more, and should make them very lightweight.
c3cfad8 I'd forgotten to restore all the symmetry checks.  Boooooo.
ca6089a Fixed libtrans, just needed to check for null irreps.  Oops.
b2388b2 Backtransformation plugin is here.  It compiles, but doesn't work right now because libtrans is screwed up.  Time to do some debugging...
a46a975 my logic was backwards for the custom basis patch
f7646f4 patch for custom basis loading
8e53431 quadrupoles appear to be working; plus code cleanup
71158ea code cleanup
2e7e335 Added SO integral plugin, and renamed the AO integral version.  New make plugins rule in the test suite.
b8b49bd Added the AOIntegral plugin.  It is compiled if the user added --with-plugins to the configure flags.
898557c Fixed a bug in option handling, introduced in the new basis parsing code a couple of commits ago.  Stricter option checking is now implemented, and clearer error messages are produced.
4ffbb0d Hacks to transqt to get psimrcc working.
3f323da Some changes to DFCC.
5722eeb Cleaned the SAPT code a bit and updated the test case.
13a928b Replaced the SAPT code with a more stable version. Compilation issues can be resolved by removing old .d files.
6c8efce ok...now dipoles should really work; also fixed the no_reorient command for the molecule
6a1e146 fixed compile issues in lib3index
7a1b7e5 working on dipoles
ae10c04 Lots of work on lib3index/dfcc, some SCF cleanup for alpha release. Sorry, I moved pseudopotential.h to pseudospectral.h in libmints, rm -rf ./*/*.d in objdir/src/lib and objdir/src/bin
6bbe934 changed the basis set parser and how the name of the basis set is stored
d2084bb working parser
f883a6a basis set parser has changed
533726f Swapped moinfo/util order in final link
6aea6b2 Minor fix to psimrcc/blas_algorithms.cc
28c2313 Sometimes being const safe ain't pretty.
ae0f184 Updated the samples from the test suite.
7faf5c8 Goodbye, libtens.
5db06b6 Return of Psimrcc.  It's a bit like Return of the Mac, but less catchy.  Oh, and I haven't tested to see if it runs yet.  It compiles with the -all_load linker flag, at least.
70654d0 I guess I should really use JKFIT for the DF-SCF part.  Here it is.
d16cf13 Added a cool test case, which shows off automagic looping over basis sets, and how to use the table functions.  LibDIIS now has a function to baleet the scratch files; this is called from SCF now.
adb76ee Fixed handling of boolean values.  Changed make clean rule in tests.
12e469b Fixed a bug in the way global arrays are handled.  Also removed the filthy hacks in hf.cc and libmoinfo_base.cc, which were necessary because of this bug.
751b90d The new parser works just fine.  Now I just need to change the handling of boolean values a little.
fe8b6a0 Fixed liboptions to work with the new parser and updated test cases/Python procedures accordingly.  Fixed a bug in molecule that caused Valgrind to complain.
442ad1b New and improved parser.  More flexible input syntax, soon to be documented on the Pswiki...
39f3b8b functions to help out computing dipoles
ae890f5 updated Matrix::gemm to multiply non-totally symmetric matrices under certain conditions
0699899 working on gemms for non totally symmetric matrices
83cd166 cleanup on libmoinfo...why this wasnt a problem before I don't know
e1b2531 removed code no longer needed.
df1b22d speed tweaks...more coming soon
e5e953c appears symmetrized dipoles work; working on nonsymmetric gemms
86178d4 extraneous print statement in matrix
a4527ca added a SimpleMatrix to Matrix transformation to Matrix
fe47876 working on so-dipoles...not working yet
11795da added MultipoleSymmetry class that can create matrices of the proper symmetry for dipoles and higher; added more descriptive errors messages to the plugsin
8ed5164 fixed bug in Matrix...didnt effect anybody
ee96aaf optking changes
100190d added stdlib.h
f2f70f6 added timers to so eri's
a5af306 DF-CC does some semi-useful things now
47bd0ba Some cleaning in 3index
e9a18f7 Resolved a header printing disagreement
60f6b01 DF-CC wrapper hooks
48e5656 CC-DF stuff
32cd76f Ooops, I forgot to close the checkpoint file.
d5e6449 missing header file
a86d105 Spring cleaning.
68e3e07 One of these days I will actually stop using copy 'n' paste.
60664fa Forgot to clean up after mcscf3
b7ee160 There were merge problems.  I cried.  I fixed them.  I stopped crying.
44d59da Restored libmoinfo (sans chkpt dependence), and mcscf.  Tests for the latter are provided for each reference type.
ad0873f More Yeti/Smartptr updates.
e697619 Added some simple DF integral formation to DFCC
7423d94 DFCC compiles again.
d278628 Adding stubs to libdfcc for mp2
7d9e54a Added names to Vector and IntVector --Fix--
300c155 Added names to Vector and IntVector
71e33f8 Added hooks to DF-CC in the driver
efbf458 Added stubs for DF coupled-cluster
c220126 AO dipole integrals working again, on to SO dipole integrals, fixed the matrix printing function in libmints
72a290c const'ified the Matrix class
0ca3f37 Added the Makefile.if
96ced52 New files included in the latest version.
94f4db9 Updated to the latest version (psi3).
8f78f5a Minor update of libutil.
7ad2e35 Updated libmoinfo to the latest version used in psi3.
a437e8c RHF geometry optimizations working; new make opt_tests rule; symmetrized gradients and geometries; fixed bug in molecule reorientation; fixed bug in masses
bfb99e7 more helpful error message for PSIDATADIR
85d698b stop printing "COMMUNICATOR changed to LOCAL"
4180e1a more wrappings and I needed the Dunning-Huzinaga DZ basis
675477b removed determine_unique_shell_quartets from the helper
0b72f5d refactored IWLWriter to reduce the number of function calls it makes
2c0d9be fixed compiler warnings
af99ca2 refactored to libmints naming scheme
cef3dbe added flags needed to get plugins working on opensuse
7146179 Whoops bad MPI wrapper
0305a2c Added a test case for Rob's cool matrix tricks.
3045809 Checkpoint patch for parallel DFMP2
549ecc2 Parallel DFMP2 Work
63b060a ok really now
f5bb3e2 added --with-plugins configure option
72c9e34 added test cc5a back to configure and updated the reference values
2e170fb fixed memory problem in libmints...which fixes cc5a
cb0da2d tweak to Fjt
a3811fd Modified the cc5 input to account for the new orientation, and to start working on fixing the seg fault...
89b685d added a Molden writer
7df90c3 fixing headers in libyeti
8ada53f Fixed the molecular orientation problem, and updated some tests accordingly.
7eed989 python.h moved to boost/python.hpp in scf
e48c570 removed files that are no longer needed
b4f63bb added back something I mistakenly took out
941efa4 fix for a hack...only to introduce another one...*sigh*
fd53873 more python wrappers
1198eac added a callback mechanism to RHF
d0ccb44 additional naming scheme adaptations
3ac3a9d commonly used libmints parts now have a common naming scheme...codes that needed to be updated were
fe1d123 even more refactoring
4b2f941 more refactoring
7ec4813 refactored code to match libmints style
a95c6f9 added symmetry fix for Rob's single block matrix
2a4269e fixing clang compiler issues
425ccc4 one-body integral derivatives working
f653796 well, sorta working
47997fb initial testing of one-body integral derivatives
575e5c5 SOShellCombinationsIterator working
852dd2d commented the cdsalc generator
263be53 working on salcs
1acf593 new cdsalclist class, upgraded Matrix to handle non-totally symmetric matrices
cb85601 working on cartesian displacement salcs
3a47058 Fixed old MO read problem in SCF3
09b4710 Forgot to add molecule.cc to my commit.
5a97133 Added extra symmetry tests in mints1.  Fixed a typo that prevented D2 symmetry being detected.
28d2afd Fixed little symmetry recognition bug
ccc3010 oops, forgot the arrows
4e00bf2 libmints c2v orientation is incorrect; the old reference energy used the standard orientation because it used input/cints. the new tests/scf3 does uses mints
771be5d cleanup compiler warnings
9714566 removed compiler warnings
f614ecd refactored part of molecule to match libmints style...working on ROHF
eef2e17 file unneeded by psi4
d34add6 Fixed a typo
bb1f822 add comparison stuff
d5a594c Added the lines to run the job and compare values
90a722c add missing line
951361d Add cc5a segfaulting test in transqt2
19de45f first version of optking that also runs in QChem
96904b7 I hope it worked this time?  Added cc5 but converges to a solution on the order of -1x10^9 hartrees
0dc9dc1 SOShellCombinationIterator added, code cleanup
8175473 Attempted to delete chkpt after scf3 has run.  It keeps causing me problems.
0838f94 The test cases have been cleaned up a little bit.  They are now automatically copied over to samples, with the testing stuff removed.  The manual gives details of the samples available, as does the SUMMARY file in the samples directory.  This is all handled automatically if you format the test inputs correctly
4285811 Mints wrapper fixed
405b848 more python wrappings for matrix and matrix factory
d1e9885 Sirius freaked out during my commit.
14e1c1f Fixed same-spin OVOV terms in the TPDM.  The mixed spin cases are still broken
e114fe2 More debugging of the density matrix
84743d7 added TPDM backtransformation code to libtrans.  Still a little debugging to do, but the functionality is there.
6b218de Symmetry-adapted SAD/dual-basis methods
2792f42 added so integrals to mintshelper and matrix[h,m,n] accessors to python
92374b6 split python.cc into many files to speed up compilation
1e84b52 no reason for liboptions to be including libmints
6e02384 removed tests/cc5 from configure.ac
145a109 cc5 now under SVN control
ba0deb0 Factorizations of Denominators via Cholesky and Laplace Transforms
a109055 Added a Chebyshev integrator to libutil.
c587d3f removed libmoinfo from linking
d66df82 removed mcscf and psimrcc from makefile
26b9582 removed libmoinfo, mcscf, psimrcc from being compiled and linked...I thought this was already done
cfe9ac3 Fixed Omega integrals
0c02778 ~/.psirc moved to ~/.psi4rc to avoid clash with PSI3
421dc69 found another reference to TwoBodyInt
a5f7a32 TwoBodyInt was still being used in MPI compilations
d74f1cd refactored compute_atom_map to use a molecule and not a basis set
b0f5f62 Omega ERIs and Python access to MintsHelper
3151b7e Omega ERIs and Python access to MintsHelper
41ec524 psi compiles again...there was much rejoicing
f46371b Small bug in Cholesky denominator
465ad70 Cholesky decomposition of the energy denominator for Ed
54000fc Added cc5 to the Makefile and configure even though it doesn't work yet.
90e176a This isn't Fortran, boy.
7c62801 Some major infrastructure work. BLAS/LAPACK calls and wrappers, lib3index, and the fleshed-out PSIOManager. WARNING: You will need to change your .psirc to the Python type as of this release. See the TRAC site or /home/parrish/psi4/obj/bin/psi4/psirc_example for details
b5690f5 Minor bug fix in preprocessor.  Removed some printing from libtrans.
884fa0d removed input, input3, cints, cscf from doxygen generation
6bff468 forgot to remove accessor methods to nirreps
7a0eb64 removed nirreps from molecule, use point group
b8eef75 removed yacc/bison and (f)lex dependency
21e7e4d RHF derivatives work, optking re-interfaced with molecule (removed chkpt), matrix transpose of rectangle matrices works, OneBodyAOInts derivatives work again
8f6d053 fixed bug in psio/filemanager.cc
b62c8d5 this should fix uhf test cases
30bcf50 fixed double frees due to Wavefunction owning some arrays
cd55b74 psi4 compiles, now to debug
1a55f80 remove ipv1 references from bin/psi4
0da6fae more cleanup
37f5b4c removed ipv1 references from deriv
dfa0410 removed ipv1 references from ccdensity
d2ac85b removed ipv1 references from cclambda
d2bee36 removed ipv1 references from sapt
919bc49 removed references from df-mp2
7459c0a removed ipv1 references from psimrcc
c51983f removed references to ipv1 from lmp2
63fe2ee removed ipv1 references from scf
6a5b503 removed ipv1 references from ccenergy
4a928cd removed ipv1 references from transqt2
01c7a82 removed input3, cints, and cscf from being linked to
0ffdb03 removed input3, cints, and cscf from being compiled
852f852 removed ipv1 header files from libsapt_sovler
b6cc257 removed references to ipv1 from libscf_solver
fb0a5fc fixed libmints, libpsio, liboptions, commented out part of libmoinfo
f424bfe removed ipv1_config.cc from Makefile
50b9c46 remove psio_ipv1_config; moved relavent code to PSIO constructor
781e4b5 removed get_frzpi.cc
d9c8174 don't compile ras_set.cc anymore...I'll wait until later to delete the file.
a5648e8 removed psi_start/stop from ciomr; they live in bin/psi4 now
5f6caba removed fndcor
3acc261 deleted libipv1; now to fix what that broke
0bf9350 More symmetry unit tests
797e7e8 New unit test for symmetry (needs more cases).  Bug fix for psithon string comparison function.
9bf108b Added some utilities for symmetry unit tests, and a helper function for comparing strings in the input files.
e7934e9 Fixed lapack_intf.cc
515155a Added all standard LAPACK wrappers
fc40c3e Added new scf4 case, to demonstate loops.  Restored some of the cc tests; 2 are broken and have been omitted.  Rob's cool new psio handler's psiclean() method is now bound to the python clean() function call, which is issued after every test.
c9507d1 Minor option preprocessor fix, to ensure correct indentation in nested loops
9830cba More careful syntax checking when preprocessing the input, and a refactoring to make sure all options are handled by the same piece of code.
59fa5c0 namespace jamming fixed (acvtivate not required), new PSIOManager object to handle intelligent Python-interactive psiclean
ca7fedd missing header file
2e52f47 refactoring; mints wrapper prints molecule to output, OneBodyAOInt allocates memory in a similar fashion
30f1292 Fixed a minor bug in the one-electron integrals
b768ada Try #2....SVN CI got hung up when trying to transmit the file
3b15171 Added test case cc2
fc9b9ac Tests cc1, cc4, scf1, scf2, scf3 all work. Changes to cc8,cc8a,mcscf1-rhf but current version of psi doesn't support UHF
c4cf180 (Hopefully) fixed the bug that caused problems with determining AO->SO transformations.  Cleaned up the code that decides whether to use the highest symmetry, or the user-provided value.  Tests are cleaned after running now.
e363430 fixed memory leaks and allocating incorrect size in OneBodySOInt
ea724a9 removed code not used in SO eris
4ed3558 refactored class namings
0f7d301 Added missing header in libplugin, and better exception handling
e3163ad More libtrans cleanup
464f92c Cloning molecules copys symmetry information from input.
71639ff added zero_so_basis_set, renamed zero_basis_set to zero_ao_basis_set
81c4f60 Chkpt.hpp? Code base cfully ompiles now with Jet's symmetry work
4a1ee84 fixed cctriples to run and modified cc4 to work in new input
0790132 removed dcft and cc from testcases for now
44324f6 fixed one-electron AO SimpleMatrix, removed AO Matrix capability...use one-electron SO integrals for that
1598b06 modified psi4 to run ccsd sp without ipv1 (input/cints/etc.)
e13f2ac modified psi4 to run ccsd sp without ipv1 (input/cints/etc.)
d13269f working SO integrals, modified mints driver to dump SO integrals to disk, modified tests/scf3 to handle it
5796a5d removed reference output files
258ad98 scf test cases rewritten in new style, modify many files to use so one-body ints
aad9227 SO ERI's working....current implementation is slowwwwwwww
5e6c855 working on symmetry and cleaned up some headers
835731d IIII shell case seems to be working
158c3cc latest attempt
a591380 where we got to at GaTech
f89a31e unique integrals passed to the functor
5c53502 fixed libplugin's header file
b9cdc61 removed conflicting code in libscf_solver
c1fd227 working on dcr...also cleaned up libmoinfo some
17316be Added Andy's dcr bits
581cbcb working on improved SO ERI generation
7c40046 working on new interator
b1ed0df slow version of so integrals seem to be working
dbd1d86 slow version of so integrals seem to be working
94c75d9 fixed some things, still working on others
1848036 still debugging the ERIs
c41aa1d code cleanup and debugging ERIs
471cafa fixed some ordering
fe61485 close to have H2O cc-pVDZ working
9de2033 H2O STO-3G now really works, fixing some issues with d-functions
5b51b03 working on symmetry
935a36d still working on it
77433b7 close to getting this
0f72d76 fixing what i broke
fafdeef working on SOIntegrals
b1d96fd modding OneBodySOInt
6038494 typo
5b692c0 working on symmetry still
2b33b9c symmetry almost working...all the pieces seem to be in place
d5923ef PetiteList/SOBasis works for H2O/C2v/STO-3G
0c78181 breaking libmints to make it better
6e82b7e initial sointegral files
b5196ef added linear bends changed labels of some coordinates added some keywords
0202bb0 cleaned up some keywords exclude torsions with linear angles add torsions for molecules with linear parts (e.g., H2CCCH2)
ec7faf3 added include
102e7a3 updated cc1 for optking updates tweaked cints for the c1 case that always crashes otherwise
a2d6e70 major changes all around - call it optking 0.1
f0dfca6 Added DSYMM and DSYMV for 2x speedup in certain GEMMS
c6a57bb Minor tweaks to handle nul spaces in transformations, i.e. indices that are to remain in the SO basis.
e6d480d when a plugin is load its options are added to the global space
22671ac needed some accessor functions to the basis sets in the integral factory
58f8030 fixed samples/python1 to work
39520a6 fixed issues in 3-center overlaps that were causing Rob's Poisson integrals problems
44a169e Touched tests/scf2 by accident
68a2ad0 First implementation of Poisson-fitting in DF-SCF
c4bda8e removed libbasis from configure.ac, added check for qhelpgenerator for Doxygen to generate QtCreator compatible help automatically.
519eb75 more documentation
283cdde matrix doxygen
6a4d329 added some pragma's to shut up the new Intel compiler warning about something it shouldn't be, also added some addition doxygen to libmints
f223b35 First part of MP2C
a8f9a3e removed libbasis...use libmints
f7622aa removed duplicate code in libmints
baf4a43 fixed memory leak in 3c overlaps
1f3038d added spherical transform for 3 center overlap integrals
95c52b5 added cast to (char *) to eliminate compiler warning in print_atomvec() call
f0dd8bb modified doxygen.cfg to generate a qhp file automatically; this can be used to create a qch file that QtCreator can load and provide context sensitive help regarding Psi, I'll post information on the trac about the final steps to do this
d2a13f4 commented a reference to debugfile so that cints compiles.
f57790b Work toward symmetrized derivative integrals.  Sample code in basisset.cc, shell_pairs.cc, symm.cc data_structs.h for obtaining symmetry-orbital to unique shell mapping.
6f28eaf Some changes to exch-disp for SAPT(DFT)
f23a7f7 The plugin now receives the default psio and chkpt objects.
595a34d Libtrans now needs Chkpt to be passed to the c'tor
f5ed8a0 messed up the 3c GPT
d8f5196 3-center overlap integrals. working for cartesian functions?
ce68840 initial start of 3c overlap ints
7f967ea Parallel DFMP2 Hooks
8fda8aa Some MP2C/SAPT-DFT stuff
2baabb6 Saved some integrals for the SAPT(DFT) code
4294ef9 Tweaked the filesystem calls to remove deprecated functions.  Also changed the way plugins are stored and processed, so that the full path to the plugin can be provided.
6562919 new psi4-config script useful in Makefiles
98ba5ed finished up psi4-config script
8f79f3d working on new psi4-config
f7a0bd8 parallel code cleanup
f7ec474 removed the Module class had to modify code to use Process::environment.get_memory()
541e182 missing header file
174a2b7 Added Mulliken charges to DCFT.  The initial SCF is skipped if orbitals are present in the checkpoint file.  SCF damping is also implemented.
7f0b342 checking in missing files
72acc52 added plugins to psi4 see trac page for example
bc3bac9 removed libtool, we found a simpiler way to do what we want
bbdb054 added libtool functionality and moved aclocal.m4 scripts into m4 directory
d4aa91b added check for dlfcn.h
44ea524 This optking version can do derivative B matrices of interfragment coordinates. Updated cc1 test output files for RFO optimization.
4bc216c Oops...
7787197 Added 3-body SAPT capabilities
05e0eee Reference wavefunction object added to Process::environment, energy(method, cast_up=True) now provides a superb guess (make sure to use PUREAM true though)
a9f8c50 Small changes to python driver
fd48317 fix wrong comparison for zorb opt
0fb25e3 SAD Rearrangement
be42116 Fixed regex in the basis set parser
39fc7d5 Added SCS to SAPT code
4502838 Fixed the basis set parser to interpret numbers formated as 1.0D-3, etc
d04cf10 Speedup in SAD guess
b54331e SAD Problem with new Molecule resolved
62d08ab Some changes to the SAPT code
1da7a38 added code to transform cartesian Hessian to internal Hessian (or back)
a6b3b1e Modified exch12 term in the SAPT code
0ea9471 adding forgotten file for B and B' tests
a2d9022 protected file 1 from clean operation in psi4 for geometry optimization data
b9ece4a this version computes the derivative B matrices for stretches, bends and torsions correctly
5ef73ea Changed exchange terms in SAPT code
2002476 Fixed normalization bug in gshell.cc, now normalize_contractions is called after normalize primitives
ebc768f A fix to the exch-disp30 evaluation
e3b68f3 A few minor fixes to the SAPT code
e12db91 B matrices working again; B' matrices coded -not yet tested
d5c6212 singularity check in libdiis
934d603 Added dzvp basis
689f109 removed some cout I had used for testing
6670add In matrix.cc there was a save function that wrote information to disk.  I wrapped this function so that only proc 0 performs the IO.  The problem was causing a major bottleneck when running in parallel.
0960cdd I added a default communicator to process.cc
495f124 Added third-order SAPT terms
0d0cd33 Generalized molecule parsing a little, to allow mixed Cartesian / Z-Matrix input.
e3756a8 Tweaked SCF to only use the molecule class for charge/multp info.  The molecule class uses a combination of options and molecule input to figure this out.
bee10ef added check in python driver to ensure PSIDATADIR is a valid directory (on behalf of Andy)
80a6700 added missing functions needed by boost.filesystem
cebdb89 boost_filesystem
a94267b added boost filesystem
52fc095 new boost headers
ac16287 tweaked molecule printing, and fixed the charge/multiplicity handing
64659dc Small bug that resulted in whitespace not being ignored in geometry input
873ac78 patched optking to work with cc1 (must use IPV1 syntax)
22d6647 Added TPDM dump in DCFT code.  Still need to finish the iajb term.
bbc2eb7 bug fix
7040792 Finished implementing the new activate/ghost code, and linked it into the old extract subsets code.  Copy constructor for molecule works too.  The bug in computing dihedrals is fixed - it was due to some roundoff errors.
d6f05a1 Changed the way the geometry is stored.  Still need to finish implementing ghost/real lists and check the way orientation is performed.  Also need to test dihedrals.
2972f58 working on new molecule storage
77ee473 initial checkin of new molecule atom handler
683f30d input.py strips comments out of Psithon files before processing
da0317c MKL Trick problems, more python. Memory is now set as in: memory 3500.0 MB
3d96113 Fixed SAD guess with defaults
9ba8360 debugging symmetry
aea5898 fixed a problem in libscf_solver/pairs.h
30c0a98 added some exceptions to libscf_solver, so parallel scf will only be ran if MPI and/or MADNESS is installed and linked properly.
84f8ee5 I added a parallel version of scf that uses MPI
0ff5a79 didn't mean to check in this print statement'
7d117d2 Jet's visit from UGA
d573a61 fixed MADNESS problems
1eafda1 header guard for MADNESS
3916679 removed duplicate in .gitignore (configure was already there)
94dac20 updated the documentation perl script
59acbc7 fixed conflict in wavefunction.cc
6828c57 I added a parallel G_build to libscf_solver.  Also, proc 0 does all chkpt rd/wt followed by a raw_bcast in libscf_solver and libmints.
1dac74b added configure to .gitignore
67a2693 fixed conflict in wavefunction.cc and mad.cc
aef2cdf I added an option to run SCF in parallel in main.cc and hfenergy.cc.  You must have MADNESS=true set in the environment, SCF_TYPE=direct in input, and parallel=true in input.  Otherwise and exception is thrown.
06d9536 about 90% done with symmetry
e1ee768 working on symmetry
a0403bd Fixed SAPT frozen core options
c7fab79 CP Correction Python
acb95d0 header file cleanup
a96a0c8 Added a few SAPT examples
940fae2 Fixed some SAPT input stuff
c42f800 DCFT working with AO Basis <VV|VV> integrals, also fixed transform, back_transform, and gemm from the Matrix class from libmints to handle non-square matrices
3b9f70c Removed the fjt memory leak
ab27e87 Removed the fjt memory leak
0325380 fixed memory leak?
1863839 DFT Stuff and PsiPy
b32a1a5 Added SAPT2 functionality
4f82234 fixed a couple of #ifdef's
58d32da working on electric field integrals
fb8c0a4 I added MadCommunicator to libparallel, which uses the madness parallel runtime library.  I also commented out option.print() in read_options.cc.  options.print() is already called in execute_bp.cc, so this information was printed twice in the output
640f93e added a check to configure.ac to look for the madness parallel runtime libraries
0ee5310 added objdir to .gitignore
ec270de include/chkpt_params.h.in is not needed, this should also fix the unnecessary recompile of libchkpt whenever a change to configure is done
b1450df refactored part of the preprocessor
4bb31dc reduced memory requirements of libmints eri derivatives by 3*N^4
466e358 working on new user manual
9523b77 Updates for templates for Matlab
568f033 Beginnings of autocoded functional library
7cc93c1 Fixed the overflow problem of Rotational Strengths in CCDENSITY when nso != nmo -r410
257e4b0 Updated Translational Invariance to Kinetic First Derivatives
dc3028a Added Translational Invariance to Kinetic First Derivatives
d5ec314 Added Translational Invariance to Overlap First Derivatives
6ef1f27 Added Banner function
fe389dc Some SAPT LR stuff
c17f06f Modified sapt0 code
a7c5214 SAPT Integrals Fixed for Sphericals
f9fe5b7 DIIS fixed for RHF, SAPT integrals work in cartesian
55bc6ab python10 doesn't do anything useful anymore, added transqt and friends to python (doesn't really work), scf code saves nao to chkpt
e5a8be7 scf gradient optimization works
49fdb9f fixed molecule.cc
e24a98f Fixed python 9
0fc34cf Modified SAPT0 printing defaults
9dc1b2c oops, need the CHF function
a743be0 Added CHF Dispersion capabilities to libsapt
8e2f4f1 Modified options for SAPT
83626cb Change integrator size
30a20d8 IPV1 SAPT inputs for Ed
7f98e3a Added some info about the Python stuff to the programmer's manual
af283d3 More prints removed from SAPT
b0dc769 Stop print stuff in SAPT
92167ab Fixed optking QCHEM flag
a449483 modified makefiles to compile and link optking
4c9d118 added comments to python10
cae0cd5 new optimizer really
4877c17 typo
d1d2023 added scf gradients to python using libmints
878e7f1 new optking code
9057451 SAPT Example (samples/python9/) working, just type psi4
3be1b01 preprocessor handles true/false,yes/no,on/off
df4ddd7 basisset parser can handle any format for numbers
3f41a07 Namespace converter fixed, SAPT working
a41a8f0 removed some spacing
511c207 fixed python table
1677c4e added doing loops over basis sets (python8)
95bbe5c Fixed libDIIS to be able to use any PSIO object.  Removed lingering optking refs in the driver.
b578371 removed old optking code
d0e8771 Fixed SAD guess with CP correction
4b2e9f5 Geometry parser now obeys the default units/charge/multiplicity, overriding them if the user specified anything in the geometry block.  A.U. is now a valid unit.
07eac16 reduced the amount of information printed by BasisSet::print
17e0925 finished up python6 to use globals keyword
532510b python 7 example (working on SAD guess)
7304e89 subsets debugged, woot!
69e799b Dunning and Pople basis sets, batch 23
cb8f439 Dunning and Pople basis sets, batch 22
308aecd Dunning and Pople basis sets, batch 21
5f02a37 Dunning and Pople basis sets, batch 20
efdf411 Dunning and Pople basis sets, batch 19
a7472c2 Dunning and Pople basis sets, batch 18
46dfd6c Dunning and Pople basis sets, batch 17
e803852 Dunning and Pople basis sets, batch 15
432f0ca Dunning and Pople basis sets, batch 13
7865973 Dunning and Pople basis sets, batch 12
30c5c81 Dunning and Pople basis sets, batch 11
acb8f63 Dunning and Pople basis sets, batch 10
86439a6 Dunning and Pople basis sets, batch 9
910b521 Dunning and Pople basis sets, batch 8
aafdeab Dunning and Pople basis sets, batch 7
7466776 commented the eri.cc fix
1c22ca6 fixed ERI derivatives
d443271 Dunning and Pople basis sets, batch 4
5cc476f Dunning and Pople basis sets, batch 3
57c708c Dunning and Pople basis sets, batch 2
96cb976 Dunning and Pople basis sets, batch 1
d7b1c07 testing
53f9fb2 testing svn
0a7979d added globals {} and global keywords
0f07547 undid some of my changes
81e696e if geometryString_ is empty do nothing in update_geometry, also now use Py_InitializeEx(0) so that signal handlers are not installed
8dc8b1d Ghost subsets fixeds
6cd46b7 Update geometry doesn't nuke z vals, if they exist already
53fe838 More bug fixin'
806c282 Fixed molecule subsets (partially)
866878c Molecule prints ghosts correctly.  Bug in extract_subsets routine fixed.
7e14016 if molecule is empty and you print it, it tells you
0897529 Fixed a bug related to null atom labels, used in null basis set definitions.
46f356c cleaned up some enums, modified wavefunction.h to not include liboptions, added check for Spherical/Cartesian in g94 basis set parser
b11444c Modified the geometry parser to allow pretty much arbitrary fragments.  Molecule has a (broken) routine to return a new molecule comprising subsets of itself, with some of them ghosted if requested.  Add atom changed slightly.
0045ff7 Dunning and Pople basis sets trial
f2a59af I apparently forgot to save the file when I resolved a conflict
4245509 reworked liboptions to have a global scope
4e96208 working on new samples/python6, modified .gitignore file
3070da2 forgot to implement a function for overlap 2nd derivatives
07e0729 beginning work on overlap second derivatives
b14dc05 Added prefix.namespace.unit naming to psio, and additional print functionality to the new input
08c18dd checking commit in eclipse
a20475c Added Ctrl+C kill to python, globals to read_options
e6fbef8 boost regex no longer uses the expensive matching algo, modified codes that use libmints to not call Wavefunction::initialize_singletons...called moved to psi4/main, and added wrapper code to libmints
5104844 update input parsing notes
18c014d two-electron integral derivatives work!
043126e Fixed a bug in the geometry parser, which caused problems when trailing whitespace was present.  Changed SVN properties in lib/python to ignore .pyc files
13fc8c0 removed shell prefactor from libmints tei-derivatives...did this to make fock derivative easier to compute
5ac1480 fixed one-electron integral derivatives to work with puream....on to two-electron derivatives
63c0630 forgot to check in this bug fix to the derivatives
247bee9 implemented map of global variables for python, fixed basisset parser, added Ar2 dissociation python example
aeef929 added table feature to python driver
8c29418 updated python driver to support molecule variables, scf and dfmp2 return total energy to python, preprocessor handles indentation for loops, you can loops in python input
8273145 removed psirb
58687e8 Fixed SAD guess in Python
0d43024 Minor updates and additions to installation.tex
b5a4d4a Minor updates and additions to notes
0389445 add another python example that is preprocessed to be similar to python1
bfd49e3 derivatives work for sto-3g water, just a few other issues to work out
c12ef82 print statements for testing
eb80b24 commented some code
42b6aab fixed qt.h headers so that, ahem, the new BLAS routines declarations were correct added RHF CCSD geometry optimization capability and test case
c964492 Added asynchronous IO handling with boost threads. Use the AIO_Handler object in libpsio
abfc9cb added option to prevent line searches which are not yet operable in psi4
1bd462c modified to do CCSD gradients in psi4 without ip_ calls
768c249 modified to do CCSD gradients in psi4 with no ip_ calls
26af25c modified to do CCSD gradients in psi4 with no ip_ calls
1f0bd93 updated oeprop to psi4, removing ip_ calls
48e8f3b updated transqt for psi4 removing ip_ calls
7a29b52 Added optional mlock boolean to lock memory into RAM for POSIX systems. Should be transparent, and will prevent serious swapping issues on high-memory machines
764f69a Level I BLAS wrapper now supports arbitrary size vector operations (larger than signed int 32 max)
4caafde basic Dunning basis sets from EMSL
19d356c still debuggin integral derivatives.....
127ea0e off by 1 error in memory allocation for integral derivatives
94d265e Started on Lori/David input file style, took out -s command line argument (detected automatically), input and outfile filenames are obeyed (psi4 infile outfile)
a5b9043 fixed typo
9cf33fc derivative integrals seem to be right, but my use of them might be wrong, also fixed nuclear repulsion derivative, added some convenience print functions to SimpleMatrix
5ecdd91 debugging two-electron integral derivatives...lots of printing
6be0761 Regex-based z-matrix parser.
3b45baa Update notes on user input
dbe59f3 PSI4 parser notes
1701894 if I'm going to provide an docc in the sample, it might as well be right
72ad0d8 arrays of numbers can be given in an input file
ea8e2db Move python parser filename
d56e8c4 restarting a df-scf would cause a division by zero to occur (fixed), cleaned up specifying options in python input
b9cf82b stddef.h needed for size_t
417237f DIIS static boolean removed for multiple use in SCF
c299637 geometry can be specified in python input
bf8b71c fixed "illegal instruction" error
6222741 cleaned up header file dependency within libmints...it was insane
236ef65 Add some stuff in progress psi4 parser
38d6ba8 Some python interface/code cleanup. Check out PsiMod.print_out()
5bcf927 dependinclude for libtrans included a missing .h
2a7dfba Added a static function to the Molecule class in LibMints, which takes the geometry section of the input and makes a new molecule.  XYZ format is currently supported - ZMatrix to follow
a910103 Oops, forgot to remove some header includes..
39b9813 Removed an unused class from libtrans
cb7c351 fixed bug in basisset parser, added some 3-21G basis sets (used to debug the parser)
789ea4c printing cleanup in scf code, modified basisset::shell_center_ to be zero-based when using chkpt file
7f7e455 needed a case-insensitive string options class
b15d77f sample python input file
286caad updated basis file naming scheme, added sto-3g for H and O, you can run SCF with a Python input
4d0d286 refined MKL check
e354a93 check for MKL, if found define macro
56e3e1f darn you Rob
f747e68 removed overlap print statement, left over from testing
3bf0f5a MKL Fix, whoops
6dc6e27 Matrix Print fix
73f1d3d you can now run scf without running input
28ea748 Added ability to retrieve symmetry labels from molecule class
0f1eaea removed goto statements
97d2ce0 didn't protect some macro arguments
69513a9 Cleaned up the SAPT code.
2bfabfb clean up to remove warnings and errors reported by clang++
05cf6b2 aDZp basis update- correct aDZp-RI O,N and round out elements aDZp-all
b2447f2 fixing that memory leak introduced a bug, just fixed the bug
6b680e9 working on symmetry, a lot needs to change still
24cdaa3 Added aug-cc-pVDZp-RI to pbasis.dat
c6961ff SAPT0 without a need for MKL
6b67b76 Added DF-SAPT0 to PSI4
f36276f Some code cleanup in DFMP2, nice matrix routines which could go in libqt
97f8ae9 Fixed a bug that caused libtrans to always print IWL buffers to the UHF files
8e14f6a Added set/get methods, for psio and chkpt, in libtrans.
7f461e6 Forgot the bloody MKL flag again
5708367 DF-SCF/MP2 updates, ESP gage integrals
2b54916 memory leak fix in libmints, thanks to Ben Mintz for finding it!
b922ca5 Fixed a few comments in the options setup routine of the driver, to clean up the manual a little
0354503 Tweaked the script that documents the keywords for each module to also parse the test suite and describe it in the user manual
41bb4bf working on python driver, it knows how to call input, cints, cscf, and scf....but input is helpless without an IPV1 input
51d7d72 updates
fc6e3e9 updating driver
5fc60f5 add aug-cc-pVXZ dual basis sets
2cc6b6d modified to allow psi4 to compile
ff77bf7 Added argc to Process.arguments and removed argc and argv usage in the hardcoded optking
63c00e1 modified psi.dat for new MODE options for cints
2a447ae optking in psi::
587459f to block_matrix
ad16b1f removed argc and argv from modules that currently link into psi4, modules are only passed Options& options
cb9075c hard-wired scf optimization works!
f67b405 formatting style in python.cc, valgrind cleanup for mospace.cc
4dbd330 working on symmetry, clean up of libtrans
d5cc23f cleaned up the makefiles for libmints and libscf_solver
4832430 added CartesianIter, simpified libmints/Makefile.in, had to modify some files to make the makefile changes work
cc6496a typo in molecule.h, changed data type of ioff in wavefunction.h to size_t, more symmetry stuff
5ca225c formatting changes in input and unique atom details in Molecule
cee7f89 input3 start_io now uses Options
b8c354a cleaning up input some more
940a19b some header file cleanup, cleaning up input3
bea4b14 removed getenv call from input3, using Process::environment
4a74278 Minor dependency and bug fixes. -TDC
539e547 removed one 'using namespace std;' from a header and all these files had to be changed..don't use 'using namespace std;' in a header
f85a3ca realized psi3_simulator.cc is not used, renamed the file to indicate this, to ready to delete it just yet
1a1a676 working on build_ao_transformation_matrix
34c43ed Threaded Disk and Core DF-MP2 with stabilized J, faster DF-SCF
1550997 working on symmetry orbitals in libmints and cleanup form_G_from_PK openmp
5d35d2f added OpenMP directives to form_G_from_PK in RHF
967ac9b Updated in integral.h ShellCombinationsIter default constructor
bd01b47 Commented out MKL define, we need an autoconf for that stat!
30b2151 Threaded Disk-Based DF-SCF (good for >2300 NSO), SAD guess perfected
60c2ff6 Improved SAD Guess, Cholesky Win!
bc1affd lmp2 domains.cc was using an int for cartesian geometry vectors. Not cool
98daa52 local_polar.cc had terrible domain chekcing calls. fabs(double <= double) is fabs of an int!
b62e9cb local_magnetic.cc had terrible domain chekcing calls. fabs(double <= double) is fabs of an int!
9a2386e cleaned up fprintf in libparallel to not segfault if Communicator::world in 0
82f8dc6 still working on efi
3e38753 Changed fabs(int) to abs!
f22be8c Write checkpoint MOs correctly with canonical RHF
9fe7176 Patch for OpenMP 2.0, romoved dependence on 3.0
47ce762 Canonical Orthonormalization of SCF, OMP threaded DF-SCF, Some infrastructure changes. NOTE: I replaced the guts of sq_rsp, init_matrix, and free_matrix in libciomr with LAPACK/block_matrix. All test cases pass, let me know if you have problems
83155c4 the python test was resetting --with-incdirs
e3eb0b5 Minor additions to DF-SCF/SAD Guess. Switching to new version for threading
6782dbc needed to pass openmp flag to ldflags
5675fc5 Added OpenMP check to configure.ac, need to know the flag to pass to the compiler
3b08e37 stupid mistakes I was making with the EFI's
1f4a115 Polished DF-SCF, added partial cholesky improvement to SAD guess
1dbc286 Fixed a couple of debugging things
8b82146 Fixed KEEP_CHKPT option in input.
8b437cf Cholesky options
e293cb5 Cholesky integrals restart code
6da68e4 Some improvements to SCF
999def5 Add some notes
7120a85 Parallel DFMP2 Added
22bd7e3 Mea culpa
1220b72 Added hooked-up DFMP2 to PSI4
72063b1 debugging electric field integrals
458b4ca working on efi
9dc100e orbital extents are sorted by orbital energies
b745ed6 fixed blas interface to dswap
edb7466 Added BLAS' DSWAP (swaps a vector with another vector) to libqt
75e9b8c load functions for matrix
371d80e Some simple DCFT tests, which will help with development.  More to follow...
c3ad616 fixed double close bug in iwl
d20a948 working on the driver
1b66f09 corrected error message in Matrix::invert
fc0b047 added cholesky_factorize and invert to Matrix, thinking on reworking SimpleMatrix
3491c15 Density Cumulant Functional Theory (DCFT) added, at last.  This still needs some work, particularly spin adaptation, but is reasonably fast right now.  Test cases to follow...
15f8caa Added the ability to reset the DIIS subspace in case convergence is getting bad, or the quantities have changed fundamentally.
1f843ce Removed the timers from the transformation code, as they screw up any code that uses this library that times itself.
0ef224b New DF-SCF Algorithm (Disk is slightly broken), Canonical Orthogonalization for SCF
cd9cd98 Added Werner-style dual basis cast to SCF, not quite hooked up yet, but it works
ea6cd10 wrapper function for Matrix
77a1470 SAD Guess fixed, slow, but works for all C1 cases
7854766 Added overlap check to S matrix for SCF, F-mixing to SAD guess (still not quite right for high spin dichotomy)
25eb55f provided empty file for libsapt to keep ar from complaining
b6c972a updated programmers manual
80912b1 added Process class and code cleanup
74d92d4 Read options not working?
31ab74f RKS SCF Improvements, minor
cc47633 Forget cholesky .cc mea maxima culpa
0d96680 Some improvements to Cholesky Decomposition/DF SCF
57a319d fixed memory leak in libmints
f9e687a Added folders for SAPT
17679bf Removed a couple useless echos
2d91f40 Removed manual set_print() in /bin/scf
f6fe372 removed some printing in libmints
d389f82 Fixed SAPT output patch in SCF
c977389 modified add_atom
f4beb5c SAD Guess in RHF
8068a71 my stupid convience function required a modification of everything....stupid
4a57a2d adding virtual function for twobody.h
5e1b425 updated programmers documentation
bee6cc1 Added a hack at SCF output for SAPT parameters
e591593 Ed Hohenstein's Favorite aug-cc-pVDZp basis sets added
8fcbd74 Initial L-DF-SCF Algorithm Complete, Energy corrector and superdomans to be added
df177a8 Fixed some memory problems, no segfault through LMP2 (at least none observed), Pipek-Mezey is fixed (again)
1c466da Added Cholesky decomposition LAPACK wrappers for L-DF-SCF, about to try a fresh copy and look for the segfault bug all night-RMP
a84c747 Whoops, left the J/K matrices printing in SCF
d342932 added Serializable interface that classes can inherit from for transmitting their data using a Communicator (MPI)
41cf5e3 overloaded the () operator
d8354b2 debugging electric field integrals
74595be working on electric field integrals
3f75d33 refactored ROHF to be consistent with RHF/UHF, added initial electric field and electric field gradients...about to test
a5ae183 bjm: made only proc 0 call psiclean
522f24e Added Integrals evaluator/core Coulomb algorithm for L-DF-SCF
a3fd87f Removed annoying fprintfs all over DF-SCF
fe85274 Schwarz Sieve and overlap thresholds added to DF-SCF, Framework for Local-Exchange added-RMP
7fa7104 Removed double free in amplitudes.cc of DF-LMP2. Significant memory leaks remain
03beb8d Fixed allocation of local three index tensors which prevented DGEMM calls in DF-LMP2, amplitudes segfault remains-RMP
e6b3309 Fixed some book keeping and manually fixed tensor multiplication for DF-LMP2
187c973 Fixed some book keeping and manually fixed tensor multiplication for DF-LMP2
69effca Lowered scaling of localize for DF-LMP2 from O(N^5) to O(N^3) via givens rotations -RMP
80a7de6 Added overlap matrix sieve, iniital schwarz sieve to DF-HF
fcee1f0 upgraded boost and code cleanup
4308382 Added new options for DF-SCF sieves (sieves not implemented yet)
1a59866 memFree was not being set in size test
50475a4 code cleanup
f2f24bd removed unneeded "typedef"
a83698f fixed possible typo in libmints
3e2e5ea Density-Fitting is now fully BLAS based and blocked off disk, savings of 30-50% result
83ce483 Added Points testing for functionals to DFT. Run with TEST_FUNCTIONAL = TRUE
614cc0e Fixed small bug in DFT GGAs, one remains
6976a03 modified rhf.cc after rob's changes with initial_guess
bf11f7f refactoring SCF codes
618f9e5 Added framework to RHF/RKS for better SCF guesses. Naive (nonvariable GWH implmented, SAD option added but not implemented
0757c22 Rudimentary B88/B3 Functionals
ee68c32 Rudimentary B88/B3 Functionals
f838bf5 DFT Work: Split functionals into X and C parts, added NULL functional, and fixed infrastructure for GGAs. B3LYP tomorrow!
c2f0ff1 CCEOM update for finite difference optimization of excited states from Psi3
49ff440 removed unneeded inclusion of ref.h in libmints
615b051 fixed and added error checking in GridBlock::setGrid. (I dont think it is actually used anywhere)
120f41a Included moinfo in the psi4 Makefile.
6993584 Fixed test case directory name.
9e33ec5 Added MCSCF.
ee98702 Re-enabled integral derivatives to start debugging them.
020304f Blocked DFT Grid Working, slight cleanup needed
b15a0f5 Infrastructure changes for blocking numerical integration points for DFT, etc
32c9fab Mea culpa, forgot a cc file
8e99d50 New option for block size for DFT
2446606 GridBlock Object added for DFT
40afc6e code cleanup
79e4817 removed ref.h from mints.h
a8a6410 provide override of fprintf that checks Communicator::world->me() automatically for the programmer
73c37f1 code cleanup again, also "make clean" was not removing *.a files, this has been fixed
8dbebf3 code cleanup of libscf_solver, compiles cleanly --with-strict
741fe36 a little code cleanup, recoded the ->AO "transformation"
334003a Removed dynamic allocation of memory for basispoints for DFT, allocation is static and fast!
b79aef9 Bug fixes resulting in working Slater LDA DFT
51de240 Fixed AO-> AO (cartesian only) transform for basispoints.cc for DFT/OEPROP
01a8b3e append to output, not truncate
1de0039 close output file before running external tool
33de4bb IDE stuff.
7c65d14 attempt to run commands not found in exec list with system, if it fails then throw error
808918f Working on some refactoring of the DFT code.
12dcb7e Made xyz(int atom, int xyz) in Molecule an accessor function
1320ecb changed to df-ints.cc for now
b4939cf Documentation cleanup and typedef'd SharedMolecule
e2ed10f Replaced instances of PI with M_PI found in math.h
803b25c removed executable bit from files
e4e068b I like my spaces
406709c removed the saving of C each iteration, might have been causing segfaults....no idea why
c12e836 fixed bas DF-HF storage option
68070f8 Driver args parser segfault fixed
c148c18 New basis keys for df-hf test
7d2017b Added a View class for Matrix
fb567dd Fixed error in Lebedev grids
daa508a updated df-ints-2.cc
1c5be23 changed RI_BASIS option to complatible with DF-SCF & DF-MP2
1f14c72 DF-MP2 Basis-Key
763bbb8 Fixed a problem arising for the very special case of a single basis function, e.g. He STO-3G. -TDC
1cad915 New auxiliary basis keys: RI_BASIS_SCF/DF_BASIS_SCF and RI_BASIS_MP2/DF_BASIS_MP2
0e96b58 Changed RI basis keyword to RI_basis_scf
56b1ec7 Added some optimizations for DF iterations
9736628 fixed segfault that occured when computing DF integrals and then freeing the ERI object
75ff8aa fixed some memory leaks
3f293ea OK, fixed the writing C to checkpoint.
7cbca0b save C to checkpoint each iteration for restart
adf17fa Added a couple timers to df.cc for large timer check
970f11e df-ints-2.cc removed form Makefile
471e0bb Improved DF-HF Algorithm reducing disk times
a1686c4 updates for df-ints-2.cc
1cf9f0f Fixed a memory out-of-bounds (which sometimes caused a segfault) for basis sets with only s functions.
2c45b87 Dipole Check for RI-HF
3e544a0 Fixed a couple small things with DFT
4e15167 Initial DFT Framework Complete. -RMP
a387712 added gemv and dot to the vector class
eebef4c removed file left over from defunct ruby driver
a72b085 tweaked the communicator output
35a9f87 Adding some print commands to libparallel
c680b13 fixed bug in LocalCommunicator
90f45aa configure will now try to link against MPI, if successful PSI4 will be compiled for parallel, if not then will be compiled for serial
8ebd5b9 added 3 test cases for scf
fd17545 removed all explicit dependency to MPI, hopefully MPI compiler is no longer required
7d8a546 BJM: The overlap matrix is now read in by proc0 and broadcasted to the other procs.
d9e4a11 Optimized Disk/Transform for DF-HF
5ac1c10 BJM: I fixed an error in the communications step in amplitudes.
896a98f Use of DGEMV instead of DGEMV reduces runtime of some DF-HF methods by 50%
d98dd79 removed a file that was made by my IDE
fdccd4f Changed the namespace of libdiis, and fixed a bug in the out-of-core implementation.
18766c4 bjm: I changed some chkpt->rd to only be done by proc 0.  All chkpt reads need to be done by proc0
1a83a1c BJM: The old amplitudes needed for the amplitude update are now replicated before the new amplitudes are computed.  This removes the blocking calls that were taking place in the previous code.
a2cfbcd bjm: I added some timers in lmp2.cc.  I also added RILMP2=0 in get_params.cc
ea3a4f2 details regarding the use of a nonstandard python installation
aa90373 Read Options for DF-HF
38544d7 Added faster in-core transform to DF-HF
7926af2 finished parser for gaussian 94 basis sets; symmetry information is next
3049cff libdiis now defaults to disk
bd0b634 converted RHF DIIS to use libdiis, added DIIS to UHF, libdiis is now linked into psi4 by default
556eab7 replaced the Boys function implementation
587948c Code cleanup in libmints eri.[ch]. Removed code that was not being used.
8011ba6 forgot to count the number of cartesian functions in a shell
67139cd removed incomplete code that was to handle multiple contractions in a shell
0fbe312 Working on new basis set parser: adding new shells
d78a335 Small fixes to libdiis.  I just need to add a pointer to psio to get disk-based storage.
c4bdf41 update to ccdensity-oscillator_strength.cc and transdip.cc to make them work properly for bigger basis sets
a63c87e LibDIIS - a new class to manage DIIS extrapolations.  It will take care of disk-based storage automagically, and can handle a few variations of DIIS.  Vectors and error vectors can be constructed from dpdbuf4, dpdfile2, double*, Vector and Matrix objects, or any combination thereof.
8a71d68 Changed default tolerance to tighten things up a little
11d349b Minor change to occupation finding routine - it would have deleted the user-specified docc and socc before
7150f9d put in new Ktilde algorithm
3ded327 start setting up arrays new version df-ints
04bfb6f Add new version
e4d3596 jk-fit basis sets into pbasis.dat
b633af9 Add SCS-LMP2 correction to the code
e670257 BJM: I added code to LMP2 that will allow ij pairs to be distributed in a more general way
b283090 BJM: I added code to LMP2 that will allow ij pairs to be distributed in a more general way
c4ea91f don't make doxygen for boost
5fc54e0 Fixed a bug in Schwartz screening part - KST
f3ec6ee Fixed minor IO bug in disk-based RI-HF
f781c27 fixed scf header printing
3ee176e I think the ShellPairs is working
756a31f fixed const string warnings in read_options.cc
17fa95c almost done with "ShellPairs" precomputing
00fef36 bunch of things. 1st attempt to speed up the ERI code
9cb2e96 1) Fixed the DF-LMP2 that allows for distant pairs to be neglected. 2) cleanup, add comments to the df-ints.cc
f49275f Added an occupation finding routine, which is used for all flavors of SCF.  Also changed a lot of SharedMatrix objects over to Matrix objects to be consistent with RHF.  The SOCC, DOCC, CHARGE and MULTP keywords should be handled correctly now.
9bde71d git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@502 6a214465-e6f0-41bc-91e6-de896bb96b5e
0d5eb57 Removed obsolete option for ri_storage in /bin/psi4/read_options.cc
ffbeeff Optimized 3-index transformation for RI-HF
a8210c8 Added PSIMRCC to configure.ac and Makefiles.  Still working on the conversion.
baaf974 BJM: I added code to LMP2 that allows for distant pairs to be neglected.
16eb5d0 Molecule now reads from a standard xyz file.
00721e4 added boost::regex, to be used in basis set file parsing
7981ea3 Change default RI_HF to depend on value of RI_BASIS.  Use underscores consistently in keywords, not dashes.
46c23d4 added set_print statements into the scf module
a2b555b Make sure the scf module prints output
160faa2 testing symmetry
2e90bf1 I thought I delete libscript a long time ago.
f5ef5b9 working on molecular symmetry information
1f5cadf working on molecular symmetry information
12389f6 working on symmetry for basis sets
594f532 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@487 6a214465-e6f0-41bc-91e6-de896bb96b5e
ec98b4a git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@486 6a214465-e6f0-41bc-91e6-de896bb96b5e
2d4e934 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@485 6a214465-e6f0-41bc-91e6-de896bb96b5e
2571fe9 case N->n check
bb820aa Slight change in nomenclature for DPD labels
011f5ad Added DF-UHF to Psi4
63cfc50 some changes to df-ints.cc
fc3f7ce Adding Skeleton for RKS and UKS to Psi4
dd288db fixed ghost atom segfault in zero_basis_set
ea36af4 Changed DF-HF flag to RI_HF to reflect naming convention
dd7e698 Add note about Python to INSTALL
8cdfa2c configure now tries to compile a test program to make sure everything we need from Python is available.
b1c4d6a Added three header files to include in libutil (crashes make after make install otherwise)
61db7d7 Tweaked scf_solver a little to make it correctly handle an external potential.
a8ecf12 Removed the optimization flag from Makefile.in - this should be handled by configure
c98e6a9 symmetry.h was removed from lmp2/df-ints.cc
406fc6f Change DF option
6372f98 Add DF to LMP2 and change DF options
3fe34f2 Add density fitting capability
d74e068 changed python requirement to 2.4
8493ae1 added Python requirement to INSTALL
21a7da1 modified files so that an ipv1 or python input file can be used for a run
2569d9f forgot to add irrep.cc to the system, modified other codes to handle it
e7dc13d coded up finding molecular symmetry, not tested
ae8e6de okay, removed symmetry.* from repository
567bc56 Brought over symmetry from SCToolkit.
89b3283 working on symmetry
e4e0dfb working on symmetry
e7b7cc5 working on symmetry
9e1086b The following is now saved to the checkpoint file by Molecule:
827a3ed removed detection of boost from configure.ac and aclocal.m4, boost is included in the psi4 source
b11b504 boost.python imported into psi, configuring now only needs to find an external python binary
4327865 driver updates
29dfe79 removed ruby files from lib/ruby
ec47194 added Molecule::reorient to python
abd054c got psi4-python to compile again after rebasing to svn
9ef7c09 molecule stuff
164eed7 only working with python3.0+
69780fe python script runs and reports psi version information
b6ae509 python should now initialize itself
95f2077 libpython initial commit
fbb7f96 reworking molecular systems
7e7ec2f beginning work on input3
8a490c2 molecule and vector3 into python
74fc6a1 a lot of good stuff in here
6327f4b removed python interface that preceeded boost.python
8c279dd python finally working, but requires modification of makefiles to work
7126dac blah
9d1c442 blah
9405c76 blah
15c04f3 working on boost.python
b011e3e compiles just fine
736e0ad modified makefiles
a05a6c0 moved libscript into the driver
b25db8c only working with python3.0+
1fded5f python script runs and reports psi version information
a9a9475 python should now initialize itself
2b93d71 removed remaining references to ruby
101d3da libpython initial commit
e81d8fc Added some operator overloading to SimplayMatrix and added reorient to molecule
cb7b2d6 beginning to move input/reorient to libmints/molecule
b1452e6 added #include <cstring> to /libparallel/mpi.cc for use with memcpy
c6aa4c1 Removed reference to libpsiclean in /psi4/Makefile.in, as psiclean is gone and broken dependence breaks compile at link
d6a1323 Minor fixes for compilation
f1907e6 Copy over and update somewhat the install instructions
d2203ed renamed verbosity variable to "verbose"
5173a8c More changes to make libtrans and libscf_solver useful in dcft calculations.  The scf module will read orbitals from the checkpoint file by default.
e9a0f0b fixing some merge issues
02b03e5 More malloc->new and free->delete to keep everything consistent and valgrind happy.
fc66644 Block matrix used "new" to alloc, but "free" to dealloc - the deallocation is now done with "delete"
bdc168e A bit more libtrans cleaning
0debac9 Changed the way PK is zeroed, to allow repeated SCF computations.  Allowed the user to specify an external potential to mix into the Fock matrices - this does not affect the default behavior.  Removed more pesky tabs.
44ed62a Updated CC3 code from PSI3 mods. -TDC
63d5a7c Allowed update of orbitals for Brueckner-like calculations.
c0f1363 updated psi3 clean function to skip the checkpoint file. -TDC
9e1fa7e Got rid of some annoying tabs.  Allowed the user to control the amount of information printed.
0e8929b will do scf first derivatives by passing command-line like arguments like --deriv1 to cints
fdfdc05 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@410 6a214465-e6f0-41bc-91e6-de896bb96b5e
dbc4648 compiles optking too
cde850c changes for optking compilation
20fece2 added optking source
d5747d9 Those pesky trailing underscores....
ddad6f4 Updated the read_options file in the driver, and added a script to automagically update the manual from this, to provide a complete list of keywords known to each module.
5ca1b5b Corrected logic in transqt2 involving CCSD(T) wave functions.  Test case cc8 now runs correctly under Mac OS 10.6. -TDC
5af776a Minor changes to driver to prevent psi4 -w (cleaning) from deleting an existing output file.  Also fixed an error in transqt2 in which a file was not properly closed.  -TDC
53fb06a Changed the global PSIO and Chkpt objects, _default_psio_lib_ and _default_chkpt_lib_, to be shared pointers instead of standard pointers.  The corresponding delete calls simply decrement the reference count - I think this should be OK.
6bb9af2 added missing library to driver
40ca587 Corrected overflow errors for very large cases. -TDC
4188c98 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@399 6a214465-e6f0-41bc-91e6-de896bb96b5e
d765738 Packaged Jet's SCF objects into a library for easier access.  This will allow us to solve SCF equations from within other modules if necessary.  The SCF module itself simply links in the new library and creates SCF solver objects.
d8c83cf psi_start one of the checks for fprefix was incorrect
d6305fe git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@396 6a214465-e6f0-41bc-91e6-de896bb96b5e
96c3c10 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@395 6a214465-e6f0-41bc-91e6-de896bb96b5e
e614acb git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@394 6a214465-e6f0-41bc-91e6-de896bb96b5e
dbc2a61 libmints doxygen now shows up
021ec05 updated BasisSet Doxygen
4cca4ae working on doxygen
7a4cf65 removed references to psirb
d5d6557 configure now checks for python minimum of 2.4 required
b0caa33 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@388 6a214465-e6f0-41bc-91e6-de896bb96b5e
9e92e53 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@387 6a214465-e6f0-41bc-91e6-de896bb96b5e
628f1dc BJM: I took out the print and wrapped the wt_fock in an if statment.  I should only dump the fock matrix for rhf.
cd120f3 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@385 6a214465-e6f0-41bc-91e6-de896bb96b5e
5affdc2 Minor fixes related to new file-cleaning code.  tests/psitest.pl now uses psi4 -w rather than psiclean. -TDC
c31e43f Added a psiclean function to psi4 driver.  This should replace the old psiclean function/module. -TDC
d014e1c Some rearrangement of the driver, including shifting psi_start/psi_stop from libciomr into psi4 driver, modifying command-line argument code.  Also in the process of adding test cases from psi3. -TDC
e6c1e21 fixed compilation errors in detcas
0fbdf23 port of detcas to PSI4, Massimo MAlagoli
c93a366 changed namespace ccdensity to lower case
76e4434 changed namespace ccdensity to upper case
d29a7be changed namespace ccdensity to upper case
9d32878 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@376 6a214465-e6f0-41bc-91e6-de896bb96b5e
96c4fb6 Added #include <string.h> for strdup in /include/exeption.h, prevents compile error
4d8b354 tweaked MPICommunicator::sum to use MPI_Allreduce if target == -1
118ef58 BJM: changed all of the communication to use libparallel, except for diis.cc
5b7c0c7 BJM: I took out the include mpi.h that are no longer needed
2a48a11 BJM: I changed all of the communication to utilize libparallel
5491e8c possibly fixed bug in bcast(double&) and bcast(int&)
72b99b6 BJM: I took out #include "mpi.h".  libparallel now handles this
c51113a BJM: I changed mn_owner to mr_owner
66f2618 BJM: I changed eri_2_mn to be distributed over M and R for the integrals (MR|NS), which allows M>=R and N>=S. Also the communication uses libparallel.
cace6e7 tested 5 different mpi operations found in libparallel using lmp2 and lmp2 still gives correct answer
cb7f3d2 debugging libparallel with lmp2
7a80ba7 code cleanup
54006fe const_cast fixing
08d2184 Added initial version of libparallel (currently not usable), added --with-insanely-strict configure option, started modifying some code to compile cleanly with insanely-strict flags.
d4ec503 Starting to add test cases. -TDC
d5da209 Moved all -D's from the command line to psiconfig.h and modified all needed files. Also removed -DUSE_LIBCHKPT...who doesn't use libchkpt?
09b3e46 BJM: I added DIIS to print_iterations
52271af BJM: I removed any unnecessary include files
7eb7a32 BJM: I fixed the problem with rms_conv getting set improperly
1b256fd BJM: I removed the barriers inside of LMP2, but there is still a problem with the rms_conv not getting set properly
7c7b40b BJM: LMP2 is now running properly in parallel
b9c4b90 BJM: nothing was changed
87854e0 BJM: nothing was changed
eda86f8 BJM: psi4.cc now sets the global variables nprocs and myid.  Also, when running in parallel, all function calls are performed by process 0, except LMP2, which is already set up to run in parallel.
ac0b40b BJM: nothing was changed
7ecef56 BJM: nprocs and myid are now global variable determined in psi.cc
16c881f BJM: Added LMP2:ENERGY to the function map
fb188a4 added lmp2 to psi.dat, lmp2 prints number of processors it is running on, modified scf to recompute fock matrix before saving it to checkpoint
946a0d0 added lmp2 to psi.dat, lmp2 prints number of processors it is running on, modified scf to recompute fock matrix before saving it to checkpoint
1c5a280 added a write fock matrix to checkpoint file
6418477 SCF saves the Fock matrix for LMP2
5cb3ce7 lmp2 mods
5c59059 cleaned up printing
73eabbe const_castness stuff
5d59bd8 fixed the way exec overrides psi.dat
b08543a added lmp2 to the list of subdirs
5510dff added a read and write fock matrix function
5e2a4ad added LMP2 function
4490499 added LMP2 function
db09eb5 added LMP2 function
e847f26 added LMP2 function
ee5bbd6 Check the return code from a module.
72c16fc fixed getenv bug
8189981 ccsd(t) working....again.
533711a Couple of compilation bugs in the triples
98d2c1c Added cctriples to Makefile to be built automatically.
d2817b0 Added cctriples to the psi4 Makeifle
d38164d fixed a merged that I missed
755cd3e moved CCTRIPLES to cctriples
a8f6783 CCTRIPLES.
9301bba fix long-term hidden bug in libpsio
2d2e610 wasn't using PSIDATADIR
01224cf Minor changes.
5499d3c Simplified psi.dat format and introduced psiclean.
ae2625a Minor changes to MP2 to make it run and compile.  The driver now reads psi.dat, albeit in a slightly different format from PSI3.  Exec arrays in the input are supported.
a877000 added -DINSTALLEDPSIDATADIR into Makefile.in for psi4'
6fd788d More changes to implement custom MO spaces.  Is now decoupled from liboptions, so no setup is needed in advance.
0f7c404 removed Ruby
6ecdb70 cleaned up libmoinfo to compile cleanly with strict flags
2adbc20 code cleanup and removed Ruby search from configure.ac
7d45c25 Switched df.cc to use C++ psio library
f5f85c7 The semicanonical fock matrix labels are not really needed - the alpha and beta matrices can just go in the usual places.
10d3e99 Made everything const-safe.  Fixed a number of bugs in the semicanonicalization routine.
a38ba32 Added Schwarz Sieving to libmints
a040424 Fixed the execution functions to receive the dispatch table by reference, not by value.
9740ade Added the density fitting code the Makefile, because it wasn't being compiled which lead to undefinded references.
acef5d3 Re-ordered the entries numerically to make it easier to read.  Fixed an apparent typo that assigned the same number to PSIF_SO_D1OEI and PSIF_SO_D1ERI.  Added an entry for the DF-SCF three-center integrals, because I couldn't compile without it.  Changed a few file numbers to prevent duplicates, in case this becomes a problem in the future.
03a438a Fixed the const-ness of some IWL functions to get g++ off my back.  This could be done by adding const_cast around the names in psifiles.h, but making the functions accept a const char* instead of a char* is the more correct way, me thinks.
f94c71c Many changes to libtrans.  The first- and second-half transformations have been split into two seperate chunks to allow efficient partial transformations (for MCSCF).  The DPD_ID function allows the library to act as a convenient DPD manager.  The default PSIO and Chkpt objects are used, but this can be changed by the user.  Delayed initialization is now possible, in case some options are to be changed before the setup routines are called.  Examples will appear in the programmers' manual shortly...
c25045d More bug fixes and semicanonicalization for libtrans.  The Fock matrix is computed during the integral transform, essentially for free, and written to PSIF_OEI for later use.
7cf9152 Removed a schwarz call which would prevent compilation until libmints is updated
2ca325d Added Schwarz ID SCF
8dba4a8 Added dd.cc
733836e Added Disk Based DF-RHF (Exchange Tensor Still In Core. -RMP
f6b2fb0 Found a couple of bugs.  Still some features missing...
9a2acad fixed a couple of header includes to compile on Linux - Mac is case insensitive
f124c57 Shiny new integral transformation object.  This is built upon DPD and should create integrals for arbitrary MO spaces efficiently.  Still some features to implement and some bugs to fix - this commit is really to allow me to test it on Linux with Valgrind...
86df1fd Moved a couple of Psi file macros from transqt2/globals.h to psifiles.h to keep things together.
a7a9e40 Overloaded dpd_init to accept a vector of int* describing the spaces.  This is useful when the number of spaces is not known in advance.
4c51f7e New file types for disk-based DF-SCF
527d333 Removed Schwarz Sieve for directinclusion in libmints. Modified freeing of PK algorithm memory to prevent segfaults in DF-SCF. Let me know if I broke anything, I'll fix it! -RMP
e6e711b Save the effective F for ROHF
0dbe5cb Changes namespace CINTS to cints
dc9a6a2 generalize psi3 simulator; does SCF and CCSD now
4dee674 chkpt was being closed too early. ccenergy still segfaults in pair_energies
4831f34 liboptions prints options in two columns
a1987ef Modified Kinetic/Potential Code to work with ri_integrals_ if direct is turned off
b359069 Moved form_B and schwarz to class HF, changed free on desctruction to end of iterations for sieve_ind_ and B_ia_P_  to prevent memory leaks. -RMP
bd35947 Reset psi3 simulator to default
76a785a SCF compiles cleanly with --with-strict
0793deb Took out \t in the scf code replaced with 4 spaces. Enabled the DF-SCF code that Rob added. Added missing options to the driver. Fixed a couple of memory leaks, probably missed a couple.
9e476f3 fixes to scf
b252db8 Fixed ribasisset construction in form_B. -RMP
3eea42c Fixed DF basis constructor. DF and Schwarz C1 should work in RHF. -RMP
51d07c8 Schwarz Sieve and Density Fitting added, C1 only -RMP
48079e3 New integral iterator for arbitrary shell -RMP
2d46910 Put new (RI-including) PSI3 pbasis.dat into PSI4
b634ee6 Fixed a missed header in the fragments.cc that was preventing compile.- RMP
a2ec752 When liboptions is told to print the options out, those options that are set in your input file will be flagged with an !
21d4622 Fixed some of the makefile rules/variables so that the system builds and installs. -TDC
58a0d87 Some cleanup to the RHF and UHF code
3c328bf Preliminary working UHF code
18f82e2 ROHF seems to be working, but without DIIS
27fcf4a Modified the new scf code to be psi4 compatible, also added some helper functions to libmints
1ac0db3 Fixed transqt2 return type. -TDC
e403006 Removed psio_open/done calls from get_fzpi.c in libqt.  Correct datarootdir variable in a few Makefiles.  Added pthread to psi4. -TDC
be198c5 fixed typo in df-mp2.tex
7568d5f More changes to the programmers' manual.  There's a df-mp2 code example in there, although it probably needs some cleaning.  Moved the FILE *outfile in the Molecule class of libmints into the Psi namespace.
3de0573 Initial check in of the docs.  Example integrals code in the programmers' manual, but the rest is from the PSI3 docs.  More examples and conversion of PSI3 docs to PSI4 to follow.
2fe75a9 Code cleanup.
87cc54c cleanup of liboptions
e12c088 Fixed Matrix and SimpleMatrix to handle shared_ptr arguments correctly. Implemented exceptions.
af9f845 Added Chkpt(shared_ptr<PSIO> psio...) to Chkpt.
fa0c300 Took out extra printing information from liboptions.
cc8e12d Added psiopp_ipv1_config(shared_ptr<PSIO> psi_obj) to libpsio.
8b34a7e Fixed a few fprintfs that were printing a string without the .c_str() member
bcf2d1d Updated most of libmints to use shared_ptr. All that is left are the matrix classes.
b885b6b Added shared_array from BOOST.
8cdd8bb Added BOOST files needed for shared_ptr, and fixed libmints outfile linking problems.
980fbbd libmints is now compiled by default.
e8cf1cb git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@255 6a214465-e6f0-41bc-91e6-de896bb96b5e
8969f5a just changed print statements
7cad9cd fixed fine_structure default
8efa168 using long int for memory for now
111c02f updated computation of bytes from input
e6c3540 Added ccenergy and ccsort to the make list.
e227f29 Fixed makefile issues and header file include for case-sensitive filesystems.
23ac6fe fixed compiling errors in cclambda
a6e8785 ccsd works
dec6d73 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@246 6a214465-e6f0-41bc-91e6-de896bb96b5e
4952115 cclambda almost done
99d8c70 cchbar updated to psi4
bcd1883 Added ccsort.
998be9a small fixes, now ccdensity should compile
a0abadb ccresponse updated to psi4
f43f410 Added ccsort to psi4/Makefile.
37858f2 added set_memory
267e4c2 c_str for ptinting wfn
f9607b3 Added set_memory.cc -RAK
22e2aee adding cis module
97df286 add cis to configure.ac
ae182f4 ccsort compiles
d2beaa3 cctriples works --MK
7beef4e added set_memory function
06d8c4d transqt2 works for me
e8192e5 add_array added to liboptions
0714698 Added ccresponse, cctriples and cchbar to autoconf
157df2f CPHF update
251387e Fixes.
ea7000e Water DZ works!
7c66acb ccenergy
86a44bc ccenergy
8a48acb ccenergy
bd9fe13 more
383addd Updated makefile.
8a075fb fixed units
e06e3c0 removed duplicate enetry
767c72f remove unused args for iwl_buf_wrt
a75718b port of cclamba to psi4. Massimo Malagoli, psi workshop 2009
6a8257c adding cis options
34d76b9 more defaults
9c84b5f options for cclambda
f287d39 Fixed problems with global options object.
c2745c7 libdpd synchronized between psi3 and psi4. -TDC
88bb4fd git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@211 6a214465-e6f0-41bc-91e6-de896bb96b5e
d4ff530 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@210 6a214465-e6f0-41bc-91e6-de896bb96b5e
f788d6c Busted.
b173f9b git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@208 6a214465-e6f0-41bc-91e6-de896bb96b5e
781428e added oeprop - BJM
c297f9c converted oeprop to a function - BJM
a0eab50 added oeprop - BJM
d067a0a psi4 now goes to bin directory
a0d444c ccenergy
22c59b1 options for ccdensity
9a1345c debug printing
bafca8f geom update
b7301d2 Updated mcscf Makefile.
af1ee64 fixed liboptions
2cff395 Added catching PsiException in read_ipv1.
5708d49 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@196 6a214465-e6f0-41bc-91e6-de896bb96b5e
63ceb26 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@195 6a214465-e6f0-41bc-91e6-de896bb96b5e
31b4447 ccenergy
2252e58 Removed print_error from libutil.
1cd38d1 added input exception
8b6d727 Almost there
5734652 added rotconst functions
d58c94f git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@189 6a214465-e6f0-41bc-91e6-de896bb96b5e
44230d3 changed return values
e712785 changed return type
1afeba6 removed .1 file changed return type
174b9e8 Added options argument. -TDC
118e296 response done
2389ebf Updated psifiles.h. -TDC
d84693a moved the 'newer' ref class to libutil
22b4c25 libmints conversion
fa3eaaf Latest version of psimrcc.
7fb5246 Added MCSCF options.
61e925f Updated libutil.
a168460 closer to compilable
23d5574 Converted MCSCF.
824ae05 Partial conversion because stringblocks.cc is complicated and CDS told me to stop -- MK
b68540f Removed problematic typedef. -TDC
adf5504 MOINFO fix.
258b740 More fixes to ccsort. -TDC
f960497 formatting
e9411a6 a minimally converted port of psi3's input.dat
600cf72 libchkpt converion complete
7d2df0a partially completed extrema module
4cc5053 forgot to bring over libchkpt header files
024e4fb Brought libchkpt to psi4.
8ab24ca Changed old c strings to c++ strings, and strcmp to ==
c0e3e99 moved exception impl from header
2553207 fixed string to std::string in mvo
bd336ba read options CCHBAR
bed76ba read options CCHBAR
b962521 ccdensity perted to psi4. MAssimo Malagoli psi workshop 2009
9785e58 Added ccresponse options -- MK
b14a263 updated mvo
d6501f3 Cleaned up get_params.cc - BJM
bbd7a3a Added libmoinfo in Makefile.
c171e5f options for ccdensity
0a80e47 Libmoinfo now compiles.
7c5952d Removed cstr, char * for str, std::string...also changed strcmp to ==
f6f4196 modified liboptions
3770bba Added libmints
e18d511 Added to_upper to libutil.
9b2ea0d changed int size() to unsigned int size()
cfc59cd Added libmoinfo.
ccedca9 added cusp to configure.ac
edff166 added exception to libutil
61640a0 fixed syntax errors in stable
4457da3 changed default install location
55362f9 removed psio_init psio_done
13020c3 fixed syntax errors for clag
3ca1fb9 Added libmoinfo to configure.ac.
d6f1f25 modified exception.h
4133c20 has_changed() is now defined
3a9c0f2 liboptions ...
7e1e86b cusp done; working?
5ee750c exception uses strings... quit rushing me Jet
057e6f3 exception uses strings
0e882ff git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@134 6a214465-e6f0-41bc-91e6-de896bb96b5e
7c8d687 exception inherits form runtime error
f6eaa57 Added mp2 - BJM
4fa073b updated stable
d971e0a Cusp module fixed
79fb2c1 Duplicated cc_wfn, ci_wfn, and cc_excited to handle a std:: string input.
0f11491 Replaced options.get_cstr with options.get_str.
ed0702b Removed char from get_params.cc.
ea77c02 CPHF Convert
a61c826 Renamed cctriples namespace to CCTRIPLES -- MK
8ca4613 Changed char* to std::string - BJM
4b835ba Added ccsort options. -TDC
8553db2 Correction to omega keyword. -TDC
1f8961c Removed char from Params.h
dc74ef2 Removed char from get_moinfo.cc.
83d0b60 Added get_int_array and get_int_vector to liboptions
8b39a36 Initial conversion of ccsort module complete. -TDC
689316d What the heck...work!!!
a245056 Working on liboptions
bb03b9a Fixed tab
16f4d42 Minor updates. -TDC
351381c Added CCTriples Options and Defaults -- MK
b2b40c8 REmoved PsiException namespace from transqt2.
0cc07e1 Converted PSI3 module to PSI4 -- MK
71a08f8 Localize module converted
6632b93 fixed return(0) in clag
8852cfa added PsiReturnType
fb74731 Changed MP2 module to a function - BJM
7a7bd19 Moved PsiException in the psi namespace.
12ff9ec Blah.
6c6b62c Changed MP2 module to a function - BJM
da52249 Added MP2 options - BJM
0a20bbc Modified ipv1.cc changed liboptions.hpppp to liboptions.h
ce6ef39 only .h
d6b3b7b removed liboptions.hpp
85249dc fixed liboptions
c45225e changed type in read_options from get to add for CLAG
b4f045b compiles and runs to input
4b98744 psi_file_prefix in
722b476 some CPHF converts
83abfa6 clag update/convert
64dbcb4 Did a few things on thermo module
bae5195 reintroduced liboptions.hpp
2dd251a git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@91 6a214465-e6f0-41bc-91e6-de896bb96b5e
c410394 return enum type
afa52e6 new/old liboptions format
6635400 new liboptions format
f7a0522 new ip calls
c7a5878 Added exception.h and transqt2 module. -TDC
0268fca More changes.
33876bb Cleaned up options class.
a5db337 Copied current psi3 modules into psi4 space. -TDC
4b3c5f7 something close to compiling, though we need the old liboptions functions back
3787a59 removed optking from psi4 till we figure out what it will look like
8b2f6cd removed some experimental internal coordinate stuff
b3d5953 new headers
7767f27 moved headers to psi4/include
2c0a0d7 merging opt09 into psi4
1c70a75 Removed librubypp. Not ready for prime time yet.
2473bf2 merging opt.cc into psi4.cc main
11e6195 merging in new opt09
61bfece 1-file element_to_Z class
a6e1297 replacing
44b4758 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@71 6a214465-e6f0-41bc-91e6-de896bb96b5e
ca44d3f Bunch of things.
3649796 Ruby version decision and handling corrected.
52d1a0f Oops, didn't mean to hardcode that path.
22be1d7 Small fix
8c22ca6 This version should compile and run a simple Ruby script. Modules are not converted and linked in yet.
c47e456 More cleanup.
039c543 Modifying libraries to compile under strict standards complicance.
480e958 Removed the function parameters from tstart and tstop (unless someone sees reason for not always sending it to outfile).
e388fec Got over zealous deleting things.
01a9ac3 Bunch of new things.
cda7b07 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@60 6a214465-e6f0-41bc-91e6-de896bb96b5e
3f73bb9 Non-linking example of how to use Options class.
7522ab9 Cleaned up the some libraries (libchkpt, libciomr, libpsio) ensuring they compile under strict standards compliance. Added my Ref class to libutil (ref.h). And added a new liboptions header (liboptions.hpp) that will replace liboptions.h. Liboptions.hpp contains a new Options class that is more abstract in its storage of data. Current implementation allows arrays and maps to be storage in addition to ints, doubles, and strings (with choices).
08a70e8 just print format change
fd1e20e just print format change
1e97bb6 added Calculation class to psi4.h
f7749f8 starting to build energy function
f013880 * made sure variables in cscf got reset - can now do multiple RHF or UHF energies with different basis sets in the same run * added an early version of a new optking
9882d1b moved all psi::cscf variables into common.h made sure each variable gets reset at end of cscf() for the first time revision can run an RHF energy twice and get the same answer!
e058f9a making many changes to CSCF to try to get all variables restored for multiple reentry - it is not easy!
541aa05 trying to run more than one SCF energy in the same job - still more bugs to hunt
611bb41 Calling a function more than once fails because we check pointers == NULL frequently.  After the free calls for ptmp, gtmp, and inext variables I added assignment to NULL.
05b3a48 created a psi4-def.h so any stand-alone module can include that header created a util directory; made stand-alone utilities tocprint and psiclean this version can compute an SCF energy input only reads input file for basis set info right now half of cints arguments are now passed in as options
0caf5f4 will compute incorrect SCF energy at the moment i need to fix the geometry/fullgeometry translation input
cb6c76f working on headers to pass structure to input; still buggy
68c6963 Fragment.h and Molecule.h can read cartesian geometries added psi3/include files for atomic number <> element name conversions
658a4b6 added classes
f87aca6 *modified liboptions to keep track of which values have their value by default and which are ip_specified *modified liboptions to return C-style string or NULL, if desired also to take NULL as a default argument *psi4 now can read the basis-set labels; it passes the label for each atom as an argument to input *this revision will compute an SCF energy;  at this point input is still building the geometry from the input.dat file
77fd27e modified input and psi4 to send options via liboptions argument modified liboptions to receive NULL as a default and send a C-string if desired
6661caa imported libutil into psi4 put liboptions into psi:: started adding liboptions options for input module
2834f67 this checkin can complete (at least an RHF) SCF energy with a single-executable cscf was modified to avoid exit calls added psiclean function
f392c21 bringing up-to-date configure files over from psi3 nearly have SCF energy working except for PSIDATADIR has to be specified by environment
ce1ebc2 removed iomrparam.h
dbbb627 trying to get single-executable scf energy to run put infile,outfile,psi_file_prefix in psi4-dec.h
62642fb removed old libciomr files that CDS and TDC had purged from psi3
e31ffaa adding new functions from psi3
f6a1c95 added new spiffy covalent radii table
badc454 standard headers newer documentation fixed several memory leaks although it no longer uses uninitialized bytes, sortev() still looks like very strange (bad) code
26b6b76 brought up-to-date with psi3 with: standard header files dispersion code EFIELD code cca integral std stuff
049e8c8 brought up-to-date with psi3 a couple of casts to avoid warnings free(first_cart...) print statements about basis set code to read input fragments psi_start no longer called
2e1d6e9 brought up-to-date with psi3 added psi4 header files for preliminary single-executable containing: infile, outfile, psi_file_prefix and module.gprgid()
974dd9d standard C headers documenation slightly altered
e49a034 switched to current psi3 documentation/code switched to standard c headers ::psi
88a3706 put in ::psi switched to standard headers switched infile,outfile,psi_file_prefix to a master header file psi4.h switched gprgid for a module.gprgid() call
fc7cb63 brought over more current liboptions from psi3
e8143e8 includes changes previously made on psi3 trunk switched to ::psi switched to standard c headers
cdd3094 standard c header files ip functions still in :: using statements put them also in ::psi
d844bb1 git-svn-id: https://sirius.chem.vt.edu/svn/psi4/trunk@23 6a214465-e6f0-41bc-91e6-de896bb96b5e
44887e8 added a couple stdlib.h's; otherwise cosmetic
a0d76c4 moved into ::psi switched to C++ linkage switched to new standard header files added a few type casts to avoid warnings
7cb280d added stdlib.h in a couple files
d5ab43e library brought up to psi3 main trunk level (old i/o removed) all functions moved into ::psi all headers standard C++ headers
a5e2b11 switched to all C++ linkage; updated to main psi3 trunk status
7b89c82 moved into psi namespace and updated headers
c1d154c Brought over liboptions from psi3.
82f62ed Renamed libraries to conform the existing rules.
b168e59 Fixed some more dependencies and moved module libraries to objdir/lib directory.
d02a064 Changing the libraries triggers the dependency checking for psi4.
e30c374 Fixed the recursive make.
314fa58 Memory leak fixed.
4159cd7 Huh?
1f1fa9cf Fixed the seg fault in cints. Now there is another bug involving psi_file_prefix being changed when it is not supposed to me. See README for notes about both.
0295fe4 Modules converted to create libraries. Single-executable now links. Seg fault occurs in cints, still need to track down the reason why. Added README file to detail my changes. -Jet
1f8894a Changed version to 4.0.0-alpha
cc0a33b Added missing files needed for compilation. Libraries compile and modules currently create binaries. -Jet
ef18f85 Shifting to trunk+branches structure