def _test_scf5():
"""scf5"""
#! Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using ERD integrals.
psi4.print_stdout(
' Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-Triplet O2'
)
psi4.print_stdout(' -Integral package: {}'.format(
psi4.core.get_global_option('integral_package')))
#Ensure that the checkpoint file is always nuked
psi4.core.IOManager.shared_object().set_specific_retention(32, False)
Eref_nuc = 30.78849213614545
Eref_sing_can = -149.58723684929720
Eref_sing_df = -149.58715054487624
Eref_uhf_can = -149.67135517240553
Eref_uhf_df = -149.67125624291961
Eref_rohf_can = -149.65170765757173
Eref_rohf_df = -149.65160796208073
singlet_o2 = psi4.geometry("""
0 1
O
O 1 1.1
units angstrom
""")
triplet_o2 = psi4.geometry("""
0 3
O
O 1 1.1
units angstrom
""")
singlet_o2.update_geometry()
triplet_o2.update_geometry()
psi4.print_stdout(' -Nuclear Repulsion:')
assert psi4.compare_values(Eref_nuc, triplet_o2.nuclear_repulsion_energy(),
9, "Triplet nuclear repulsion energy")
assert psi4.compare_values(Eref_nuc, singlet_o2.nuclear_repulsion_energy(),
9, "Singlet nuclear repulsion energy")
psi4.set_options({
'basis': 'cc-pvtz',
'df_basis_scf': 'cc-pvtz-jkfit',
'print': 2
})
print(' -Singlet RHF:')
psi4.set_module_options('scf', {'reference': 'rhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet PK RHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6,
'Singlet Direct RHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Disk RHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_df, E, 6, 'Singlet DF RHF energy')
print(' -Singlet UHF:')
psi4.set_module_options('scf', {'reference': 'uhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet PK UHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6,
'Singlet Direct UHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Disk UHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_df, E, 6, 'Singlet DF UHF energy')
print(' -Singlet CUHF:')
psi4.set_module_options('scf', {'reference': 'cuhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet PK CUHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6,
'Singlet Direct CUHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Disk CUHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_df, E, 6, 'Singlet DF CUHF energy')
psi4.set_options({
'basis': 'cc-pvtz',
'df_basis_scf': 'cc-pvtz-jkfit',
'guess': 'core',
'print': 2
})
print(' -Triplet UHF:')
psi4.set_module_options('scf', {'reference': 'uhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_can, E, 6, 'Triplet PK UHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_can, E, 6, 'Triplet Direct UHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_can, E, 6, 'Triplet Disk UHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_df, E, 6, 'Triplet DF UHF energy')
psi4.core.clean()
print(' -Triplet ROHF:')
psi4.set_module_options('scf', {'reference': 'rohf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet PK ROHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6,
'Triplet Direct ROHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet Disk ROHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_df, E, 6, 'Triplet DF ROHF energy')
psi4.core.clean()
print(' -Triplet CUHF:')
psi4.set_module_options('scf', {'reference': 'cuhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet PK CUHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6,
'Triplet Direct CUHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet Disk CUHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_df, E, 6, 'Triplet DF CUHF energy')
def _test_scf5():
"""scf5"""
#! Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set and using ERD integrals.
psi4.print_stdout(' Case Study Test of all SCF algorithms/spin-degeneracies: Singlet-Triplet O2')
psi4.print_stdout(' -Integral package: {}'.format(psi4.core.get_global_option('integral_package')))
#Ensure that the checkpoint file is always nuked
psi4.core.IOManager.shared_object().set_specific_retention(32,False)
Eref_nuc = 30.78849213614545
Eref_sing_can = -149.58723684929720
Eref_sing_df = -149.58715054487624
Eref_uhf_can = -149.67135517240553
Eref_uhf_df = -149.67125624291961
Eref_rohf_can = -149.65170765757173
Eref_rohf_df = -149.65160796208073
singlet_o2 = psi4.geometry("""
0 1
O
O 1 1.1
units angstrom
""")
triplet_o2 = psi4.geometry("""
0 3
O
O 1 1.1
units angstrom
""")
singlet_o2.update_geometry()
triplet_o2.update_geometry()
psi4.print_stdout(' -Nuclear Repulsion:')
assert psi4.compare_values(Eref_nuc, triplet_o2.nuclear_repulsion_energy(), 9, "Triplet nuclear repulsion energy")
assert psi4.compare_values(Eref_nuc, singlet_o2.nuclear_repulsion_energy(), 9, "Singlet nuclear repulsion energy")
psi4.set_options({
'basis': 'cc-pvtz',
'df_basis_scf': 'cc-pvtz-jkfit',
'print': 2})
print(' -Singlet RHF:')
psi4.set_module_options('scf', {'reference': 'rhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet PK RHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Direct RHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Disk RHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_df, E, 6, 'Singlet DF RHF energy')
print(' -Singlet UHF:')
psi4.set_module_options('scf', {'reference': 'uhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet PK UHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Direct UHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Disk UHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_df, E, 6, 'Singlet DF UHF energy')
print(' -Singlet CUHF:')
psi4.set_module_options('scf', {'reference': 'cuhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet PK CUHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Direct CUHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_can, E, 6, 'Singlet Disk CUHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=singlet_o2)
assert psi4.compare_values(Eref_sing_df, E, 6, 'Singlet DF CUHF energy')
psi4.set_options({
'basis': 'cc-pvtz',
'df_basis_scf': 'cc-pvtz-jkfit',
'guess': 'core',
'print': 2})
print(' -Triplet UHF:')
psi4.set_module_options('scf', {'reference': 'uhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_can, E, 6, 'Triplet PK UHF energy')
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_can, E, 6, 'Triplet Direct UHF energy')
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_can, E, 6, 'Triplet Disk UHF energy')
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_uhf_df, E, 6, 'Triplet DF UHF energy')
psi4.core.clean()
print(' -Triplet ROHF:')
psi4.set_module_options('scf', {'reference': 'rohf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet PK ROHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet Direct ROHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet Disk ROHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_df, E, 6, 'Triplet DF ROHF energy')
psi4.core.clean()
print(' -Triplet CUHF:')
psi4.set_module_options('scf', {'reference': 'cuhf'})
psi4.set_module_options('scf', {'scf_type': 'pk'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet PK CUHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'direct'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet Direct CUHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'out_of_core'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_can, E, 6, 'Triplet Disk CUHF energy')
psi4.core.clean()
psi4.set_module_options('scf', {'scf_type': 'df'})
E = psi4.energy('scf', molecule=triplet_o2)
assert psi4.compare_values(Eref_rohf_df, E, 6, 'Triplet DF CUHF energy')
def test_dftd3():
"""dftd3/energy"""
#! Exercises the various DFT-D corrections, both through python directly and through c++
ref_d2 = [-0.00390110, -0.00165271, -0.00058118]
ref_d3zero = [-0.00285088, -0.00084340, -0.00031923]
ref_d3bj = [-0.00784595, -0.00394347, -0.00226683]
ref_pbe_d2 = [-0.00278650, -0.00118051, -0.00041513]
ref_pbe_d3zero = [-0.00175474, -0.00045421, -0.00016839]
ref_pbe_d3bj = [-0.00475937, -0.00235265, -0.00131239]
eneyne = psi4.geometry("""
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
""")
psi4.print_stdout(' -D correction from Py-side')
eneyne.update_geometry()
E, G = eneyne.run_dftd3('b3lyp', 'd2gr')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd2gr')
assert psi4.compare_values(ref_d2[1], E, 7, 'Ethene -D2')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd2gr')
assert psi4.compare_values(ref_d2[2], E, 7, 'Ethyne -D2')
#mBcp = eneyne.extract_subsets(2,1)
#E, G = mBcp.run_dftd3('b3lyp', 'd2gr')
#compare_values(ref_d2[2], E, 7, 'Ethyne(CP) -D2')
E, G = eneyne.run_dftd3('b3lyp', 'd3zero')
assert psi4.compare_values(ref_d3zero[0], E, 7, 'Ethene-Ethyne -D3 (zero)')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd3zero')
assert psi4.compare_values(ref_d3zero[1], E, 7, 'Ethene -D3 (zero)')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd3zero')
assert psi4.compare_values(ref_d3zero[2], E, 7, 'Ethyne -D3 (zero)')
E, G = eneyne.run_dftd3('b3lyp', 'd3bj')
assert psi4.compare_values(ref_d3bj[0], E, 7, 'Ethene-Ethyne -D3 (bj)')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd3bj')
assert psi4.compare_values(ref_d3bj[1], E, 7, 'Ethene -D3 (bj)')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd3bj')
assert psi4.compare_values(ref_d3bj[2], E, 7, 'Ethyne -D3 (bj)')
E, G = eneyne.run_dftd3('b3lyp', 'd3')
assert psi4.compare_values(ref_d3zero[0], E, 7,
'Ethene-Ethyne -D3 (alias)')
E, G = eneyne.run_dftd3('b3lyp', 'd')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D (alias)')
E, G = eneyne.run_dftd3('b3lyp', 'd2')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2 (alias)')
psi4.set_options({
'basis': 'sto-3g',
'scf_type': 'df',
'dft_radial_points':
50, # use really bad grid for speed since all we want is the -D value
'dft_spherical_points': 110,
#'scf print': 3, # will print dftd3 program output to psi4 output file
})
psi4.print_stdout(' -D correction from C-side')
psi4.activate(mA)
#psi4.energy('b3lyp-d2p4')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#psi4.energy('b3lyp-d2gr')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#psi4.energy('b3lyp-d3zero')
#assert psi4.compare_values(ref_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)')
psi4.energy('b3lyp-d3bj')
assert psi4.compare_values(
ref_d3bj[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D3 (calling dftd3 -bj)')
psi4.energy('b3lyp-d2')
assert psi4.compare_values(
ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D2 (alias)')
#psi4.energy('b3lyp-d3')
#assert psi4.compare_values(ref_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (alias)')
#psi4.energy('b3lyp-d')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D (alias)')
psi4.energy('wb97x-d')
assert psi4.compare_values(
-0.000834247063, psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene wb97x-d (chg)')
psi4.print_stdout(' non-default -D correction from C-side')
psi4.activate(mB)
#psi4.set_options({'dft_dispersion_parameters': [0.75]})
#psi4.energy('b3lyp-d2p4')
#assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#psi4.set_options({'dft_dispersion_parameters': [0.75, 20.0]})
#psi4.energy('b3lyp-d2gr')
#assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#psi4.set_options({'dft_dispersion_parameters': [1.0, 0.722, 1.217, 14.0]})
#psi4.energy('b3lyp-d3zero')
#assert psi4.compare_values(ref_pbe_d3zero[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)')
psi4.set_options(
{'dft_dispersion_parameters': [1.000, 0.7875, 0.4289, 4.4407]})
psi4.energy('b3lyp-d3bj')
assert psi4.compare_values(
ref_pbe_d3bj[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D3 (calling dftd3 -bj)')
psi4.set_options({'dft_dispersion_parameters': [0.75]})
psi4.energy('b3lyp-d2')
assert psi4.compare_values(
ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D2 (alias)')
psi4.set_options({'dft_dispersion_parameters': [1.0, 0.722, 1.217, 14.0]})
psi4.energy('b3lyp-d3')
assert psi4.compare_values(
ref_pbe_d3zero[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'),
7, 'Ethene -D3 (alias)')
psi4.set_options({'dft_dispersion_parameters': [0.75]})
psi4.energy('b3lyp-d')
assert psi4.compare_values(
ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D (alias)')
psi4.activate(mA)
psi4.set_options({'dft_dispersion_parameters': [1.0]})
psi4.energy('wb97x-d')
assert psi4.compare_values(
-0.000834247063, psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene wb97x-d (chg)')
psi4.print_stdout(' non-default -D correction from Py-side')
eneyne.update_geometry()
eneyne.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
assert psi4.compare_values(
ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene-Ethyne -D2')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
assert psi4.compare_values(
ref_pbe_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D2')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
assert psi4.compare_values(
ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethyne -D2')
eneyne.run_dftd3('b3lyp', 'd3zero', {
's6': 1.0,
's8': 0.722,
'sr6': 1.217,
'alpha6': 14.0
})
assert psi4.compare_values(
ref_pbe_d3zero[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'),
7, 'Ethene-Ethyne -D3 (zero)')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd3zero', {
's6': 1.0,
's8': 0.722,
'sr6': 1.217,
'alpha6': 14.0
})
assert psi4.compare_values(
ref_pbe_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'),
7, 'Ethene -D3 (zero)')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd3zero', {
's6': 1.0,
's8': 0.722,
'sr6': 1.217,
'alpha6': 14.0
})
assert psi4.compare_values(
ref_pbe_d3zero[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'),
7, 'Ethyne -D3 (zero)')
eneyne.run_dftd3('b3lyp', 'd3bj', {
's6': 1.000,
's8': 0.7875,
'a1': 0.4289,
'a2': 4.4407
})
assert psi4.compare_values(
ref_pbe_d3bj[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene-Ethyne -D3 (bj)')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd3bj', {
's6': 1.000,
's8': 0.7875,
'a1': 0.4289,
'a2': 4.4407
})
assert psi4.compare_values(
ref_pbe_d3bj[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene -D3 (bj)')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd3bj', {
's6': 1.000,
's8': 0.7875,
'a1': 0.4289,
'a2': 4.4407
})
assert psi4.compare_values(
ref_pbe_d3bj[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethyne -D3 (bj)')
eneyne.run_dftd3('b3lyp', 'd3', {
's6': 1.0,
's8': 0.722,
'sr6': 1.217,
'alpha6': 14.0
})
assert psi4.compare_values(
ref_pbe_d3zero[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'),
7, 'Ethene-Ethyne -D3 (alias)')
eneyne.run_dftd3('b3lyp', 'd', {'s6': 0.75})
assert psi4.compare_values(
ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene-Ethyne -D (alias)')
eneyne.run_dftd3('b3lyp', 'd2', {'s6': 0.75})
assert psi4.compare_values(
ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7,
'Ethene-Ethyne -D2 (alias)')
def test_dftd3():
"""dftd3/energy"""
#! Exercises the various DFT-D corrections, both through python directly and through c++
ref_d2 = [-0.00390110, -0.00165271, -0.00058118]
ref_d3zero = [-0.00285088, -0.00084340, -0.00031923]
ref_d3bj = [-0.00784595, -0.00394347, -0.00226683]
ref_pbe_d2 = [-0.00278650, -0.00118051, -0.00041513]
ref_pbe_d3zero = [-0.00175474, -0.00045421, -0.00016839]
ref_pbe_d3bj = [-0.00475937, -0.00235265, -0.00131239]
eneyne = psi4.geometry("""
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
""")
psi4.print_stdout(' -D correction from Py-side')
eneyne.update_geometry()
E, G = eneyne.run_dftd3('b3lyp', 'd2gr')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd2gr')
assert psi4.compare_values(ref_d2[1], E, 7, 'Ethene -D2')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd2gr')
assert psi4.compare_values(ref_d2[2], E, 7, 'Ethyne -D2')
#mBcp = eneyne.extract_subsets(2,1)
#E, G = mBcp.run_dftd3('b3lyp', 'd2gr')
#compare_values(ref_d2[2], E, 7, 'Ethyne(CP) -D2')
E, G = eneyne.run_dftd3('b3lyp', 'd3zero')
assert psi4.compare_values(ref_d3zero[0], E, 7, 'Ethene-Ethyne -D3 (zero)')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd3zero')
assert psi4.compare_values(ref_d3zero[1], E, 7, 'Ethene -D3 (zero)')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd3zero')
assert psi4.compare_values(ref_d3zero[2], E, 7, 'Ethyne -D3 (zero)')
E, G = eneyne.run_dftd3('b3lyp', 'd3bj')
assert psi4.compare_values(ref_d3bj[0], E, 7, 'Ethene-Ethyne -D3 (bj)')
mA = eneyne.extract_subsets(1)
E, G = mA.run_dftd3('b3lyp', 'd3bj')
assert psi4.compare_values(ref_d3bj[1], E, 7, 'Ethene -D3 (bj)')
mB = eneyne.extract_subsets(2)
E, G = mB.run_dftd3('b3lyp', 'd3bj')
assert psi4.compare_values(ref_d3bj[2], E, 7, 'Ethyne -D3 (bj)')
E, G = eneyne.run_dftd3('b3lyp', 'd3')
assert psi4.compare_values(ref_d3zero[0], E, 7, 'Ethene-Ethyne -D3 (alias)')
E, G = eneyne.run_dftd3('b3lyp', 'd')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D (alias)')
E, G = eneyne.run_dftd3('b3lyp', 'd2')
assert psi4.compare_values(ref_d2[0], E, 7, 'Ethene-Ethyne -D2 (alias)')
psi4.set_options({'basis': 'sto-3g',
'scf_type': 'df',
'dft_radial_points': 50, # use really bad grid for speed since all we want is the -D value
'dft_spherical_points': 110,
#'scf print': 3, # will print dftd3 program output to psi4 output file
})
psi4.print_stdout(' -D correction from C-side')
psi4.activate(mA)
#psi4.energy('b3lyp-d2p4')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#psi4.energy('b3lyp-d2gr')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#psi4.energy('b3lyp-d3zero')
#assert psi4.compare_values(ref_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)')
psi4.energy('b3lyp-d3bj')
assert psi4.compare_values(ref_d3bj[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -bj)')
psi4.energy('b3lyp-d2')
assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (alias)')
#psi4.energy('b3lyp-d3')
#assert psi4.compare_values(ref_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (alias)')
#psi4.energy('b3lyp-d')
#assert psi4.compare_values(ref_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D (alias)')
psi4.energy('wb97x-d')
assert psi4.compare_values(-0.000834247063, psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene wb97x-d (chg)')
psi4.print_stdout(' non-default -D correction from C-side')
psi4.activate(mB)
#psi4.set_options({'dft_dispersion_parameters': [0.75]})
#psi4.energy('b3lyp-d2p4')
#assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling psi4 Disp class)')
#psi4.set_options({'dft_dispersion_parameters': [0.75, 20.0]})
#psi4.energy('b3lyp-d2gr')
#assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (calling dftd3 -old)')
#psi4.set_options({'dft_dispersion_parameters': [1.0, 0.722, 1.217, 14.0]})
#psi4.energy('b3lyp-d3zero')
#assert psi4.compare_values(ref_pbe_d3zero[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -zero)')
psi4.set_options({'dft_dispersion_parameters': [1.000, 0.7875, 0.4289, 4.4407]})
psi4.energy('b3lyp-d3bj')
assert psi4.compare_values(ref_pbe_d3bj[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (calling dftd3 -bj)')
psi4.set_options({'dft_dispersion_parameters': [0.75]})
psi4.energy('b3lyp-d2')
assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2 (alias)')
psi4.set_options({'dft_dispersion_parameters': [1.0, 0.722, 1.217, 14.0]})
psi4.energy('b3lyp-d3')
assert psi4.compare_values(ref_pbe_d3zero[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (alias)')
psi4.set_options({'dft_dispersion_parameters': [0.75]})
psi4.energy('b3lyp-d')
assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D (alias)')
psi4.activate(mA)
psi4.set_options({'dft_dispersion_parameters': [1.0]})
psi4.energy('wb97x-d')
assert psi4.compare_values(-0.000834247063, psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene wb97x-d (chg)')
psi4.print_stdout(' non-default -D correction from Py-side')
eneyne.update_geometry()
eneyne.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D2')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D2')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd2gr', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D2')
eneyne.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
assert psi4.compare_values(ref_pbe_d3zero[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D3 (zero)')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
assert psi4.compare_values(ref_pbe_d3zero[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (zero)')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd3zero', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
assert psi4.compare_values(ref_pbe_d3zero[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D3 (zero)')
eneyne.run_dftd3('b3lyp', 'd3bj', {'s6': 1.000, 's8': 0.7875, 'a1': 0.4289, 'a2': 4.4407})
assert psi4.compare_values(ref_pbe_d3bj[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D3 (bj)')
mA = eneyne.extract_subsets(1)
mA.run_dftd3('b3lyp', 'd3bj', {'s6': 1.000, 's8': 0.7875, 'a1': 0.4289, 'a2': 4.4407})
assert psi4.compare_values(ref_pbe_d3bj[1], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene -D3 (bj)')
mB = eneyne.extract_subsets(2)
mB.run_dftd3('b3lyp', 'd3bj', {'s6': 1.000, 's8': 0.7875, 'a1': 0.4289, 'a2': 4.4407})
assert psi4.compare_values(ref_pbe_d3bj[2], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethyne -D3 (bj)')
eneyne.run_dftd3('b3lyp', 'd3', {'s6': 1.0, 's8': 0.722, 'sr6': 1.217, 'alpha6': 14.0})
assert psi4.compare_values(ref_pbe_d3zero[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D3 (alias)')
eneyne.run_dftd3('b3lyp', 'd', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D (alias)')
eneyne.run_dftd3('b3lyp', 'd2', {'s6': 0.75})
assert psi4.compare_values(ref_pbe_d2[0], psi4.get_variable('DISPERSION CORRECTION ENERGY'), 7, 'Ethene-Ethyne -D2 (alias)')
