Here is the output,
tony@TONY-SKULL:~/psi4conda/share/psi4/samples/dftd3/energy$ cat test.out
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.0.54 Driver
Git: Rev {master} 8d4cec3 dirty
J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein,
F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke,
M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl,
W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill,
and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012)
(doi: 10.1002/wcms.93)
Additional Contributions by
A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio,
R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and
B. P. Pritchard
-----------------------------------------------------------------------
Psi4 started on: Thu Oct 20 00:28:13 2016
Process ID: 1753
PSI4DATADIR: /home/tony/psi4conda/share/psi4
Memory level set to 256.000 MB
==> Input File <==
--------------------------------------------------------------------------
#! Exercises the various DFT-D corrections, both through python directly and through c++
ref_d2 = [-0.00390110, -0.00165271, -0.00058118] #TEST
ref_d3zero = [-0.00285088, -0.00084340, -0.00031923] #TEST
ref_d3bj = [-0.00784595, -0.00394347, -0.00226683] #TEST
ref_pbe_d2 = [-0.00278650, -0.00118051, -0.00041513] #TEST
ref_pbe_d3zero = [-0.00175474, -0.00045421, -0.00016839] #TEST
ref_pbe_d3bj = [-0.00475937, -0.00235265, -0.00131239] #TEST
memory 200 mb
molecule eneyne {
C 0.000000 -0.667578 -2.124659
C 0.000000 0.667578 -2.124659
H 0.923621 -1.232253 -2.126185
H -0.923621 -1.232253 -2.126185
H -0.923621 1.232253 -2.126185
H 0.923621 1.232253 -2.126185
--
C 0.000000 0.000000 2.900503
C 0.000000 0.000000 1.693240
H 0.000000 0.000000 0.627352
H 0.000000 0.000000 3.963929
}
print_stdout(' -D correction from Py-side') #TEST
eneyne.update_geometry()
E, G = eneyne.run_dftd3('b3lyp', 'd2gr')
compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2') #TEST
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd2gr')
compare_values(ref_d2[1], E, 7, 'Ethene -D2') #TEST
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd2gr')
compare_values(ref_d2[2], E, 7, 'Ethyne -D2') #TEST
#mBcp = eneyne.extract_subsets(2,1) #TEST
#E, G = mBcp.run_dftd3('b3lyp', 'd2gr') #TEST
#compare_values(ref_d2[2], E, 7, 'Ethyne(CP) -D2') #TEST
E, G = eneyne.run_dftd3('b3lyp', 'd3zero')
compare_values(ref_d3zero[0], E, 7, 'Ethene-Ethyne -D3 (zero)') #TEST
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd3zero')
compare_values(ref_d3zero[1], E, 7, 'Ethene -D3 (zero)') #TEST
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd3zero')
compare_values(ref_d3zero[2], E, 7, 'Ethyne -D3 (zero)') #TEST
E, G = eneyne.run_dftd3('b3lyp', 'd3bj')
compare_values(ref_d3bj[0], E, 7, 'Ethene-Ethyne -D3 (bj)') #TEST
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd3bj')
compare_values(ref_d3bj[1], E, 7, 'Ethene -D3 (bj)') #TEST
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd3bj')
compare_values(ref_d3bj[2], E, 7, 'Ethyne -D3 (bj)') #TEST
E, G = eneyne.run_dftd3('b3lyp', 'd3')
compare_values(ref_d3zero[0], E, 7, 'Ethene-Ethyne -D3 (alias)') #TEST
E, G = eneyne.run_dftd3('b3lyp', 'd')
compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D (alias)') #TEST
E, G = eneyne.run_dftd3('b3lyp', 'd2')
compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2 (alias)') #TEST
set basis sto-3g
set scf_type df
set dft_radial_points 50 # use really bad grid for speed since all we want is the -D value
set dft_spherical_points 110
set scf print 3 # will print dftd3 program output to psi4 output file
print_stdout(' -D correction from C-side') #TES
T
activate(mA)
energy('b3lyp-d2p4')
compare_values(ref_d2[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)') #TES
T
energy('b3lyp-d2gr')
compare_values(ref_d2[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)') #TES
T
energy('b3lyp-d3zero')
compare_values(ref_d3zero[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)') #TES
T
energy('b3lyp-d3bj')
compare_values(ref_d3bj[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -bj)') #TES
T
energy('b3lyp-d2')
compare_values(ref_d2[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (alias)') #TES
T
energy('b3lyp-d3')
compare_values(ref_d3zero[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (alias)') #TES
T
energy('b3lyp-d')
compare_values(ref_d2[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D (alias)') #TES
T
energy('wb97x-d')
compare_values(-0.000834247063, get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene wb97x-d (chg)') #TES
T
print_stdout(' non-default -D correction from C-side')
#TEST
activate(mB)
set dft_dispersion_parameters [0.75]
energy('b3lyp-d2p4')
compare_values(ref_pbe_d2[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#TEST
set dft_dispersion_parameters [0.75, 20.0]
energy('b3lyp-d2gr')
compare_values(ref_pbe_d2[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#TEST
set dft_dispersion_parameters [1.0, 0.722, 1.217, 14.0]
energy('b3lyp-d3zero')
compare_values(ref_pbe_d3zero[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)')
#TEST
set dft_dispersion_parameters [1.000, 0.7875, 0.4289, 4.4407]
energy('b3lyp-d3bj')
compare_values(ref_pbe_d3bj[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -bj)')
#TEST
set dft_dispersion_parameters [0.75]
energy('b3lyp-d2')
compare_values(ref_pbe_d2[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (alias)')
#TEST
set dft_dispersion_parameters [1.0, 0.722, 1.217, 14.0]
energy('b3lyp-d3')
compare_values(ref_pbe_d3zero[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (alias)')
#TEST
set dft_dispersion_parameters [0.75]
energy('b3lyp-d')
compare_values(ref_pbe_d2[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D (alias)')
#TEST
activate(mA)
set dft_dispersion_parameters [1.0]
energy('wb97x-d')
compare_values(-0.000834247063, get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene wb97x-d (chg)')
#TEST
print_stdout(' non-default -D correction from Py-side') #TEST
eneyne.update_geometry()
eneyne.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
compare_values(ref_pbe_d2[0], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D2') #TEST
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
compare_values(ref_pbe_d2[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2') #TEST
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
compare_values(ref_pbe_d2[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D2') #TEST
eneyne.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
compare_values(ref_pbe_d3zero[0], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D3 (zero)') #TEST
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
compare_values(ref_pbe_d3zero[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (zero)') #TEST
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
compare_values(ref_pbe_d3zero[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D3 (zero)') #TEST
eneyne.run_dftd3('b3lyp', 'd3bj', {'s6': 1.000, 's8': 0.7875, 'a1': 0.4289, 'a2': 4.4407})
compare_values(ref_pbe_d3bj[0], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D3 (bj)') #TEST
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd3bj', {'s6': 1.000, 's8': 0.7875, 'a1': 0.4289, 'a2': 4.4407})
compare_values(ref_pbe_d3bj[1], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (bj)') #TEST
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd3bj', {'s6': 1.000, 's8': 0.7875, 'a1': 0.4289, 'a2': 4.4407})
compare_values(ref_pbe_d3bj[2], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D3 (bj)') #TEST
eneyne.run_dftd3('b3lyp', 'd3', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
compare_values(ref_pbe_d3zero[0], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D3 (alias)') #TEST
eneyne.run_dftd3('b3lyp', 'd', {'s6': 0.75})
compare_values(ref_pbe_d2[0], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D (alias)') #TEST
eneyne.run_dftd3('b3lyp', 'd2', {'s6': 0.75})
compare_values(ref_pbe_d2[0], get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D2 (alias)') #TEST
--------------------------------------------------------------------------
/home/tony/psi4conda/lib/python2.7/site-packages/v2rdm_casscf/v2rdm_casscf.so loaded.
Memory set to 200.000 MiB by Python script.
An error has occurred python-side. Traceback (most recent call last):
File "<string>", line 48, in <module>
File "/home/tony/psi4conda/share/psi4/python/qcdb/interface_dftd3.py", line 211, in run_dftd3
raise Dftd3Error("""Unsuccessful run. Possibly -D variant not available in dftd3 version.""")
Dftd3Error: Unsuccessful run. Possibly -D variant not available in dftd3 version.
Again, thanks for yout help.