Good night, apparently something went well in the installation of Psi4, I’ll paste here what I got after the test, some passed others, now how do I run a molecule to input?
mike@u1:~/psi4conda> psi4 --test
/home/mike/psi4conda/lib/python3.5/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
============================= test session starts ==============================
platform linux – Python 3.5.3, pytest-3.0.7, py-1.4.33, pluggy-0.4.0 – /home/mike/psi4conda/bin/python
cachedir: .cache
rootdir: /home/mike/psi4conda, inifile:
collected 19 items
lib/python3.5/site-packages/psi4/tests/test_aaa_profiling.py::test_threaded_blas xfail
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_gdma PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_mrcc SKIPPED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_chemps2 PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_dftd3 PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_libefp PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_pcmsolver PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_erd PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_simint PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_json PASSED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_cfour SKIPPED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_v2rdm_casscf FAILED
lib/python3.5/site-packages/psi4/tests/test_addons.py::test_grimme_3c PASSED
lib/python3.5/site-packages/psi4/tests/test_psi4.py::test_psi4_basic PASSED
lib/python3.5/site-packages/psi4/tests/test_psi4.py::test_psi4_cas PASSED
lib/python3.5/site-packages/psi4/tests/test_psi4.py::test_psi4_cc PASSED
lib/python3.5/site-packages/psi4/tests/test_psi4.py::test_psi4_dfmp2 PASSED
lib/python3.5/site-packages/psi4/tests/test_psi4.py::test_psi4_sapt PASSED
lib/python3.5/site-packages/psi4/tests/test_psi4.py::test_psi4_scfproperty PASSED
=================================== FAILURES ===================================
______________________________ test_v2rdm_casscf _______________________________
@using_v2rdm_casscf
def test_v2rdm_casscf():
"""v2rdm_casscf/tests/v2rdm1"""
#! cc-pvdz N2 (6,6) active space Test DQG
print(' N2 / cc-pVDZ / DQG(6,6), scf_type = CD / 1e-12, rNN = 0.5 A')
import v2rdm_casscf
n2 = psi4.geometry("""
0 1
n
n 1 r
""")
interloper = psi4.geometry("""
0 1
O
H 1 1.0
H 1 1.0 2 90.0
""")
psi4.set_options({
'basis': 'cc-pvdz',
'scf_type': 'cd',
'cholesky_tolerance': 1e-12,
'd_convergence': 1e-10,
'maxiter': 500,
'restricted_docc': [ 2, 0, 0, 0, 0, 2, 0, 0 ],
'active': [ 1, 0, 1, 1, 0, 1, 1, 1 ],
})
##psi4.set_module_options('v2rdm_casscf', {
psi4.set_options({
# 'positivity': 'dqg',
'r_convergence': 1e-5,
'e_convergence': 1e-6,
'maxiter': 20000,
# #'orbopt_frequency': 1000,
# #'mu_update_frequency': 1000,
})
psi4.activate(n2)
n2.r = 0.5
refscf = -103.04337420425350
refv2rdm = -103.086205379481
psi4.energy('v2rdm-casscf', molecule=n2)
/home/mike/psi4conda/lib/python3.5/site-packages/psi4/tests/test_addons.py:741:
/home/mike/psi4conda/lib/python3.5/site-packages/psi4/driver/driver.py:454: in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
name = ‘v2rdm-casscf’
kwargs = {‘molecule’: <psi4.core.Molecule object at 0x7fc707a5d688>}
lowername = ‘v2rdm-casscf’
optstash = <psi4.driver.p4util.optproc.OptionsState object at 0x7fc707cbfda0>
ref_wfn = <psi4.core.RHF object at 0x7fc707b58a40>, filename = ‘’
scf_type = ‘CD’
def run_v2rdm_casscf(name, **kwargs):
r"""Function encoding sequence of PSI module and plugin calls so that
v2rdm_casscf can be called via :py:func:`~driver.energy`. For post-scf plugins.
>>> energy('v2rdm_casscf')
"""
lowername = name.lower()
kwargs = p4util.kwargs_lower(kwargs)
optstash = p4util.OptionsState(
['SCF', 'DF_INTS_IO'])
core.set_local_option('SCF', 'DF_INTS_IO', 'SAVE')
# Your plugin's psi4 run sequence goes here
ref_wfn = kwargs.get('ref_wfn', None)
if ref_wfn is None:
ref_wfn = psi4.driver.scf_helper(name, **kwargs)
# if restarting from a checkpoint file, this file
# needs to be in scratch with the correct name
filename = core.get_option("V2RDM_CASSCF","RESTART_FROM_CHECKPOINT_FILE")
# todo PSIF_V2RDM_CHECKPOINT should be definied in psifiles.h
if ( filename != "" ):
molname = ref_wfn.molecule().name()
p4util.copy_file_to_scratch(filename,'psi',molname,269,False)
# Ensure IWL files have been written when not using DF/CD
scf_type = core.get_option('SCF', 'SCF_TYPE')
if ( scf_type == 'PK' or scf_type == 'DIRECT' ):
proc_util.check_iwl_file_from_scf_type(core.get_option('SCF', 'SCF_TYPE'), ref_wfn)
returnvalue = core.plugin('v2rdm_casscf.so', ref_wfn)
E RuntimeError:
E Fatal Error: v2RDM did not converge.
E Error occurred in file: /scratch/psilocaluser/conda-builds/v2rdm_casscf_1491348825317/work/v2rdm_solver.cc on line: 1799
E The most recent 5 function calls were:
E
E psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
E psi::v2rdm_casscf::v2RDMSolver::compute_energy()
E py_psi_plugin(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, std::shared_ptrpsi::Wavefunction)
/home/mike/psi4conda/lib/python3.5/site-packages/v2rdm_casscf/pymodule.py:66: RuntimeError
----------------------------- Captured stdout call -----------------------------
N2 / cc-pVDZ / DQG(6,6), scf_type = CD / 1e-12, rNN = 0.5 A
========= 1 failed, 15 passed, 2 skipped, 1 xfailed in 188.21 seconds ==========
