def test_opt2_allene():
refnucenergy = 59.2532646680161 # TEST
refenergy = -115.8302823663 # TEST
# starting point is D2d/c2v
allene = psi4.geometry(
"""
H 0.0 -0.92 -1.8
H 0.0 0.92 -1.8
C 0.0 0.00 -1.3
C 0.0 0.00 0.0
C 0.0 0.00 1.3
H 0.92 0.00 1.8
H -0.92 0.00 1.8
"""
)
psi4.core.clean_options()
psi4_options = {
"basis": "DZ",
"e_convergence": 10,
"d_convergence": 10,
"scf_type": "pk",
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4("hf")
E = json_output["energies"][-1]
nucenergy = json_output["trajectory"][-1]["properties"]["nuclear_repulsion_energy"]
assert psi4.compare_values(refnucenergy, nucenergy, 2, "Nuclear repulsion energy") # TEST
assert psi4.compare_values(refenergy, E, 6, "Reference energy") # TEST
# central C-C-C bond angle starts around 170 degrees to test the dynamic addition
# of new linear bending coordinates, and the redefinition of dihedrals.
allene = psi4.geometry(
"""
H 0.0 -0.92 -1.8
H 0.0 0.92 -1.8
C 0.0 0.00 -1.3
C 0.0 0.10 0.0
C 0.0 0.00 1.3
H 0.92 0.00 1.8
H -0.92 0.00 1.8
"""
)
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4("hf")
E = json_output["energies"][-1]
nucenergy = json_output["trajectory"][-1]["properties"]["nuclear_repulsion_energy"]
assert psi4.compare_values(refnucenergy, nucenergy, 2, "Nuclear repulsion energy") # TEST
assert psi4.compare_values(refenergy, E, 6, "Reference energy") # TEST
def test_dcft_O2():
o2 = psi4.geometry("""
0 3
O
O 1 R
R = 1.230
""")
psi4.core.clean_options()
psi4_options = {
'r_convergence': 10,
'algorithm': 'twostep',
'response_algorithm': 'twostep',
'basis': 'dzp',
'max_disp_g_convergence': 1e-6,
'rms_force_g_convergence': 1e-6,
'max_energy_g_convergence': 1e-7,
'reference': 'uhf',
'dct_functional': 'dc-06'
}
psi4.set_options(psi4_options)
result = optking.optimize_psi4('dct')
this_uhf = result['trajectory'][-1]['properties'][
'scf_total_energy'] #TEST
this_mp2 = result['trajectory'][-1]['properties'][
'mp2_total_energy'] #TEST
this_dct = result['energies'][-1] #TEST
REF_uhf = -149.6520519320 #TEST
REF_mp2 = -150.0109986566 #TEST
REF_dct = -150.0227937862 #TEST
assert psi4.compare_values(REF_uhf, this_uhf, 6, "UHF Energy") #TEST
assert psi4.compare_values(REF_mp2, this_mp2, 6, "MP2 Energy") #TEST
assert psi4.compare_values(REF_dct, this_dct, 6,
"DC-06 Energy (two-step response)") #TEST
# Now try alternative response
psi4.set_options({'response_algorithm': 'simultaneous'})
o2.R = 1.232
result = optking.optimize_psi4('dct')
this_uhf = result['trajectory'][-1]['properties']['scf_total_energy']
this_mp2 = result['trajectory'][-1]['properties']['mp2_total_energy']
this_dct = result['energies'][-1]
assert psi4.compare_values(REF_uhf, this_uhf, 6, "UHF Energy")
assert psi4.compare_values(REF_mp2, this_mp2, 6, "MP2 Energy")
assert psi4.compare_values(REF_dct, this_dct, 6,
"DC-06 Energy (simultaneous response)")
def test_ccsd_h2o():
h2o = psi4.geometry("""
O
H 1 0.97
H 1 0.97 2 103.0
""")
psi4.core.clean_options()
psi4_options = {'basis': '6-31G**', 'scf_type': 'pk'}
psi4.set_options(psi4_options)
result = optking.optimize_psi4('ccsd')
this_scf = result['trajectory'][-1]['properties'][
'scf_total_energy'] #TEST
this_ccsd = result['trajectory'][-1]['properties'][
'ccsd_correlation_energy'] #TEST
this_total = result['trajectory'][-1]['properties']['return_energy'] #TEST
REF_scf = -76.0229406477 #TEST
REF_ccsd = -0.2082378354 #TEST
REF_total = -76.2311784830 #TEST
assert psi4.compare_values(REF_scf, this_scf, 4, "SCF energy") #TEST
assert psi4.compare_values(REF_ccsd, this_ccsd, 4,
"CCSD contribution") #TEST
assert psi4.compare_values(REF_total, this_total, 4, "Total energy") #TEST
def test_hooh_irc():
energy_5th_IRC_pt = -150.812913276783 # TEST
h2o2 = psi4.geometry("""
H 0.0000000000 0.9803530335 -0.8498671785
O 0.0000000000 0.6988545188 0.0536419016
O 0.0000000000 -0.6988545188 0.0536419016
H 0.0000000000 -0.9803530335 -0.8498671785
""")
# Necessary since IRC will break C2h.
h2o2.reset_point_group('c2')
psi4.core.clean_options()
psi4_options = {
'basis': 'dzp',
'scf_type': 'pk',
"g_convergence": "gau_verytight",
'opt_type': 'irc',
'geom_maxiter': 20}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4('hf')
print(json_output)
IRC = json_output['extras']['irc_rxn_path']
print("%15s%15s%20s%15s" % ('Step Number', 'Arc Distance', 'Energy', 'HOOH dihedral'))
for step in IRC:
print("%15d%15.5f%20.10f%15.5f" % (step['Step Number'], step['Arc Distance'],
step['Energy'], step['Intco Values'][5] ))
assert psi4.compare_values(energy_5th_IRC_pt, IRC[5]['Energy'], 6, "Energy of 5th IRC point.") #TEST
def test_ccsd_h2o():
h2o = psi4.geometry(
"""
O
H 1 0.97
H 1 0.97 2 103.0
"""
)
psi4.core.clean_options()
psi4_options = {"basis": "6-31G**", "scf_type": "pk"}
psi4.set_options(psi4_options)
result = optking.optimize_psi4("ccsd")
print(result["trajectory"][-1].keys())
this_scf = result["trajectory"][-1]["properties"]["scf_total_energy"] # TEST
this_ccsd = result["trajectory"][-1]["properties"]["ccsd_correlation_energy"] # TEST
this_total = result["trajectory"][-1]["properties"]["return_energy"] # TEST
REF_scf = -76.0229406477 # TEST
REF_ccsd = -0.2082378354 # TEST
REF_total = -76.2311784830 # TEST
assert psi4.compare_values(REF_scf, this_scf, 4, "SCF energy") # TEST
assert psi4.compare_values(REF_ccsd, this_ccsd, 4, "CCSD contribution") # TEST
assert psi4.compare_values(REF_total, this_total, 4, "Total energy") # TEST
def test_sosmp2_opt():
h2o = psi4.geometry(
"""
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
"""
)
psi4.core.clean_options()
psi4_options = {"basis": "cc-pvdz", "max_energy_g_convergence": 7}
psi4.set_options(psi4_options)
result = optking.optimize_psi4("sos-omp2")
this_nuc = result["trajectory"][-1]["properties"]["nuclear_repulsion_energy"] # TEST
this_scf = result["trajectory"][-1]["properties"]["scf_total_energy"] # TEST
this_energy = result["energies"][-1] # TEST
REF_nuc = 9.1236764248 # TEST
REF_scf = -76.0262152850 # TEST
REF_sosomp2 = -76.2106507336 # TEST
assert psi4.compare_values(REF_nuc, this_nuc, 3, "Nuclear Repulsion Energy (a.u.)")
# TEST
assert psi4.compare_values(REF_scf, this_scf, 6, "SCF Energy (a.u.)")
# TEST
assert psi4.compare_values(REF_sosomp2, this_energy, 6, "SOS-OMP2 Total Energy (a.u.)")
def test_maxiter_geom():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 104.5
""")
psi4.core.clean_options()
psi4options = {
'basis': 'cc-pvdz',
'e_convergence': 10,
'd_convergence': 10,
'scf_type': 'pk',
'geom_maxiter': 2
}
psi4.set_options(psi4options)
result = optking.optimize_psi4('hf')
nextStepSchema = result['final_molecule'] #TEST
nextStepMolecule = psi4.core.Molecule.from_schema(nextStepSchema) #TEST
psi4.core.set_active_molecule(nextStepMolecule) #TEST
nextStepEnergy = psi4.driver.energy('scf') #TEST
REF_energy = -76.0270381300 #TEST
assert psi4.compare_values(REF_energy, nextStepEnergy, 5,
'Energy of next-step molecule') #TEST
def test_maxiter():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 104.5
""")
psi4.core.clean_options()
psi4options = {
#Throw a bunch of options at psi4
'diis': 0,
'basis': 'STO-3G',
'e_convergence': 1e-10,
'd_convergence': 1e-10,
'scf_type': 'PK',
'geom_maxiter': 2,
}
psi4.set_options(psi4options)
json_output = optking.optimize_psi4('hf')
assert 'geom_maxiter' in json_output['keywords'] #TEST
assert "Maximum number of steps exceeded" in json_output['error'][
'error_message'] #TEST
assert "OptError" in json_output['error']['error_type'] #TEST
def test_scsmp2_opt():
h2o = psi4.geometry("""
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
""")
psi4.core.clean_options()
psi4_options = {
'basis': 'cc-pvdz',
'max_energy_g_convergence': 7
}
psi4.set_options(psi4_options)
result = optking.optimize_psi4('scs-omp2')
this_nuc = result['trajectory'][-1]['properties']['nuclear_repulsion_energy'] #TEST
this_scf = result['trajectory'][-1]['properties']['scf_total_energy'] #TEST
this_energy = result['energies'][-1] #TEST
REF_nuc = 9.1123208123
REF_scf = -76.0260868661
REF_scsomp2 = -76.2280452486
assert psi4.compare_values(REF_nuc, this_nuc, 3, "Nuclear Repulsion Energy (a.u.)"); #TEST
assert psi4.compare_values(REF_scf, this_scf, 6, "SCF Energy (a.u.)"); #TEST
assert psi4.compare_values(REF_scsomp2, this_energy, 6, "SCS-OMP2 Total Energy (a.u.)"); #TEST
def test_maxiter():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 104.5
""")
psi4.core.clean_options()
psi4options = {
# Throw a bunch of options at psi4
"diis": 0,
"basis": "STO-3G",
"e_convergence": 1e-10,
"d_convergence": 1e-10,
"scf_type": "PK",
"geom_maxiter": 2,
}
psi4.set_options(psi4options)
json_output = optking.optimize_psi4("hf")
assert "geom_maxiter" in json_output["keywords"] # TEST
assert "Maximum number of steps exceeded" in json_output["error"][
"error_message"] # TEST
assert "OptError" in json_output["error"]["error_type"] # TEST
def test_linesearch():
Ar2 = psi4.geometry("""
Ar
Ar 1 5.0
""")
psi4.core.clean_options()
psi4_options = {
'basis': 'cc-pvdz',
'd_convergence': 10,
'geom_maxiter': 20,
'g_convergence': 'gau_tight'
}
psi4.set_options(psi4_options)
# For some reason this works but setting it through set_options throws an error
psi4.set_module_options("OPTKING", {"step_type": "linesearch"})
json_output = optking.optimize_psi4('mp2')
E = json_output['energies'][-1]
nucenergy = json_output['trajectory'][-1]['properties'][
'nuclear_repulsion_energy']
assert psi4.compare_values(nucenergy, nucenergy, 3,
"Nuclear repulsion energy") #TEST
assert psi4.compare_values(refenergy, E, 1, "Reference energy") #TEST
def test_ch2_with_dummy_atoms():
ch2 = psi4.geometry("""
0 3
c
x 1 1.0
h 1 b1 2 a1
h 1 b1 2 a1 3 180.0
b1 = 1.0
a1 = 60.0
""")
psi4.core.clean_options()
psi4_options = {
'reference': 'uhf',
'basis': '6-31G(d,p)',
'docc': [2, 0, 0, 1],
'socc': [1, 0, 1, 0],
'scf_type': 'pk'
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4('hf')
thisenergy = json_output['energies'][-1]
nucenergy = json_output['trajectory'][-1]['properties'][
'nuclear_repulsion_energy']
assert psi4.compare_values(nucrefenergy, nucenergy, 3,
"Nuclear repulsion energy") #TEST
assert psi4.compare_values(refenergy, thisenergy, 6,
"Reference energy") #TEST
def test_frozen_cart_h2o():
h2o = psi4.geometry("""
O 1.000000 1.000000 1.000000
H 2.000000 1.000000 1.000000
H 1.000000 2.000000 1.000000
units angstrom
no_com
no_reorient
""")
psi4.core.clean_options()
psi4_options = {
'basis': 'cc-pvdz',
'reference': 'rhf',
'scf_type': 'df',
'max_energy_g_convergence': 7
}
psi4.set_options(psi4_options)
psi4.set_module_options("OPTKING", {'frozen_cartesian': '''1 xyz'''})
json_output = optking.optimize_psi4('hf')
thisenergy = json_output['energies'][-1]
assert psi4.compare_values(-76.0270327834836, thisenergy, 6, "RHF Energy")
assert psi4.compare_values(h2o.x(0), 1.88972613289, 6,
"X Frozen coordinate")
assert psi4.compare_values(h2o.y(0), 1.88972613289, 6,
"Y Frozen coordinate")
assert psi4.compare_values(h2o.z(0), 1.88972613289, 6,
"Z Frozen coordinate")
def test_hooh_freeze_xyz_Hs(options, expected):
hooh = psi4.geometry("""
H 0.90 0.80 0.5
O 0.00 0.70 0.0
O 0.00 -0.70 0.0
H -0.90 -0.80 0.5
""")
psi4.core.clean_options()
psi4_options = {
'basis': 'cc-pvdz',
'opt_coordinates': 'cartesian',
'g_convergence': 'gau_tight',
'geom_maxiter': 20,
'consecutive_backsteps': 1
}
psi4.set_options(psi4_options)
psi4.set_module_options("OPTKING", options)
json_output = optking.optimize_psi4('hf')
thisenergy = json_output['energies'][-1] #TEST
assert psi4.compare_values(expected, thisenergy, 6) #TEST
def test_hooh_TS():
# Optimization to 180 degree torsion from 120
hooh = psi4.geometry("""
0 1
H
O 1 0.95
O 2 1.40 1 105.0
H 3 0.95 2 105.0 1 120.0
""")
psi4.core.clean_options()
psi4options = {
'basis': 'cc-pvdz',
'geom_maxiter': 20,
'opt_type': 'TS',
'scf_type': 'pk',
'docc': [5, 4],
'intrafrag_step_limit': 0.1
}
psi4.set_options(psi4options)
json_output = optking.optimize_psi4('hf') # Uses default program (psi4)
E = json_output['energies'][-1]
assert psi4.compare_values(
TORS_ENERGY, E, 6,
"cc-pVDZ RHF transition-state opt. of HOOH (dihedral=180), energy"
) #TEST
def test_b3lyp_phenylacetylene():
phenylacetylene = psi4.geometry("""
0 1
C 0.50424 2.62143 -1.86897
C -0.79405 2.10443 -1.80601
C -1.78491 2.59819 -2.66154
C -1.47738 3.60745 -3.57782
C -0.17996 4.12418 -3.64086
C 0.81143 3.63137 -2.78697
H 1.27012 2.23852 -1.20693
H -2.24344 3.98980 -4.23978
H 0.05756 4.90505 -4.35040
H -1.03189 1.32372 -1.09717
H -2.78881 2.19838 -2.61341
C 2.14399 4.16411 -2.85667
C 3.26501 4.60083 -2.90366
H 4.24594 4.99166 -2.95361
""")
psi4.core.clean_options()
psi4_options = {
"guess": "sad",
"basis": "cc-pVDZ",
}
psi4.set_options(psi4_options)
result = optking.optimize_psi4("B3LYP")
REF_b3lyp_E = -308.413691796 # TEST
E = result["energies"][-1] # TEST
assert psi4.compare_values(REF_b3lyp_E, E, 5, "B3LYP energy") # TEST
def test_hf_g_h2o():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 104.5
""")
psi4.core.clean_options()
psi4_options = {
"diis": False,
"basis": "sto-3g",
"e_convergence": 10,
"d_convergence": 10,
"scf_type": "pk",
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4("hf")
E = json_output["energies"][-1] # TEST
nucenergy = json_output["trajectory"][-1]["properties"][
"nuclear_repulsion_energy"] # TEST
refnucenergy = 8.9064983474 # TEST
refenergy = -74.9659011923 # TEST
assert psi4.compare_values(refnucenergy, nucenergy, 3,
"Nuclear repulsion energy") # TEST
assert psi4.compare_values(refenergy, E, 6, "Reference energy") # TEST
def test_B_dB_matrices():
hooh = psi4.geometry("""
H
O 1 0.9
O 2 1.4 1 100.0
H 3 0.9 2 100.0 1 114.0
""")
psi4.core.clean_options()
psi4_options = {
"basis": "cc-pvdz",
"g_convergence": "gau_tight",
"scf_type": "pk",
"TEST_B": True,
"TEST_DERIVATIVE_B": True,
"G_CONVERGENCE": "gau_tight",
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4("hf") # Uses default program (psi4)
E = json_output["energies"][-1] # TEST
nucenergy = json_output["trajectory"][-1]["properties"][
"nuclear_repulsion_energy"] # TEST
refnucenergy = 38.06177 # TEST
refenergy = -150.786766850 # TEST
assert "test_b" in json_output["keywords"] # TEST
assert "test_derivative_b" in json_output["keywords"] # TEST
assert "g_convergence" in json_output["keywords"] # TEST
assert psi4.compare_values(refnucenergy, nucenergy, 3,
"Nuclear repulsion energy") # TEST
assert psi4.compare_values(refenergy, E, 8, "Reference energy") # TEST
def test_sosmp3_opt():
h2o = psi4.geometry("""
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
""")
psi4.core.clean_options()
psi4_options = {
'basis': 'cc-pvdz',
'max_energy_g_convergence': 7
}
psi4.set_options(psi4_options)
result = optking.optimize_psi4('sos-omp3')
this_nuc = result['trajectory'][-1]['properties']['nuclear_repulsion_energy'] #TEST
this_scf = result['trajectory'][-1]['properties']['scf_total_energy'] #TEST
this_energy = result['energies'][-1] #TEST
REF_nuc = 9.1134855397 #TEST
REF_scf = -76.0261191302 #TEST
REF_sosomp3 = -76.2277207554 #TEST
assert psi4.compare_values(REF_nuc, this_nuc, 3, "Nuclear Repulsion Energy (a.u.)"); #TEST
assert psi4.compare_values(REF_scf, this_scf, 6, "SCF Energy (a.u.)"); #TEST
assert psi4.compare_values(REF_sosomp3, this_energy, 6, "SOS-OMP3 Total Energy (a.u.)"); #TEST
def test_maxiter_geom():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 104.5
""")
psi4.core.clean_options()
psi4options = {
"basis": "cc-pvdz",
"e_convergence": 10,
"d_convergence": 10,
"scf_type": "pk",
"geom_maxiter": 2
}
psi4.set_options(psi4options)
result = optking.optimize_psi4("hf")
nextStepSchema = result["final_molecule"] # TEST
nextStepMolecule = psi4.core.Molecule.from_schema(nextStepSchema) # TEST
psi4.core.set_active_molecule(nextStepMolecule) # TEST
psi4.set_options(psi4options)
nextStepEnergy = psi4.driver.energy("scf/cc-pvdz") # TEST
REF_energy = -76.0270381300 # TEST
assert psi4.compare_values(REF_energy, nextStepEnergy, 5,
"Energy of next-step molecule")
def test_B_dB_matrices():
hooh = psi4.geometry("""
H
O 1 0.9
O 2 1.4 1 100.0
H 3 0.9 2 100.0 1 114.0
""")
psi4.core.clean_options()
psi4_options = {
'basis': 'cc-pvdz',
'g_convergence': 'gau_tight',
'scf_type': 'pk',
'TEST_B': True,
'TEST_DERIVATIVE_B': True,
"G_CONVERGENCE": "gau_tight"
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4('hf') # Uses default program (psi4)
E = json_output['energies'][-1] #TEST
nucenergy = json_output['trajectory'][-1]['properties'][
'nuclear_repulsion_energy'] #TEST
refnucenergy = 38.06177 #TEST
refenergy = -150.786766850 #TEST
assert 'test_b' in json_output['keywords'] #TEST
assert 'test_derivative_b' in json_output['keywords'] #TEST
assert "g_convergence" in json_output['keywords'] #TEST
assert psi4.compare_values(refnucenergy, nucenergy, 3,
"Nuclear repulsion energy") #TEST
assert psi4.compare_values(refenergy, E, 8, "Reference energy") #TEST
def test_hooh_irc():
energy_5th_IRC_pt = -150.812913276783 # TEST
h2o2 = psi4.geometry("""
H 0.0000000000 0.9803530335 -0.8498671785
O 0.0000000000 0.6988545188 0.0536419016
O 0.0000000000 -0.6988545188 0.0536419016
H 0.0000000000 -0.9803530335 -0.8498671785
""")
# Necessary since IRC will break C2h.
h2o2.reset_point_group("c2")
psi4.core.clean_options()
psi4_options = {
"basis": "dzp",
"scf_type": "pk",
"g_convergence": "gau_verytight",
"opt_type": "irc",
"geom_maxiter": 20,
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4("hf")
print(json_output)
IRC = json_output["extras"]["irc_rxn_path"]
print("%15s%15s%20s%15s" %
("Step Number", "Arc Distance", "Energy", "HOOH dihedral"))
for step in IRC:
print("%15d%15.5f%20.10f%15.5f" %
(step["Step Number"], step["Arc Distance"], step["Energy"],
step["Intco Values"][5]))
assert psi4.compare_values(energy_5th_IRC_pt, IRC[5]["Energy"], 6,
"Energy of 5th IRC point.") # TEST
def test_scsmp3_opt():
h2o = psi4.geometry(
"""
0 1
o
h 1 0.958
h 1 0.958 2 104.4776
"""
)
psi4.core.clean_options()
psi4_options = {"basis": "cc-pvdz", "max_energy_g_convergence": 7}
psi4.set_options(psi4_options)
result = optking.optimize_psi4("scs-omp3")
this_nuc = result["trajectory"][-1]["properties"]["nuclear_repulsion_energy"] # TEST
this_scf = result["trajectory"][-1]["properties"]["scf_total_energy"] # TEST
this_energy = result["energies"][-1] # TEST
REF_nuc = 9.1193753755 # TEST
REF_scf = -76.0261614278 # TEST
REF_scsomp3 = -76.2296260036 # TEST
assert psi4.compare_values(REF_nuc, this_nuc, 3, "Nuclear Repulsion Energy (a.u.)")
# TEST
assert psi4.compare_values(REF_scf, this_scf, 6, "SCF Energy (a.u.)")
# TEST
assert psi4.compare_values(REF_scsomp3, this_energy, 6, "SCS-OMP3 Total Energy (a.u.)")
def test_ch2_with_dummy_atoms():
ch2 = psi4.geometry("""
0 3
c
x 1 1.0
h 1 b1 2 a1
h 1 b1 2 a1 3 180.0
b1 = 1.0
a1 = 60.0
""")
psi4.core.clean_options()
psi4_options = {
"reference": "uhf",
"basis": "6-31G(d,p)",
"docc": [2, 0, 0, 1],
"socc": [1, 0, 1, 0],
"scf_type": "pk",
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4("hf")
thisenergy = json_output["energies"][-1]
nucenergy = json_output["trajectory"][-1]["properties"][
"nuclear_repulsion_energy"]
assert psi4.compare_values(nucrefenergy, nucenergy, 3,
"Nuclear repulsion energy") # TEST
assert psi4.compare_values(refenergy, thisenergy, 6,
"Reference energy") # TEST
def test_frozen_cart_h2o():
h2o = psi4.geometry("""
O 1.000000 1.000000 1.000000
H 2.000000 1.000000 1.000000
H 1.000000 2.000000 1.000000
units angstrom
no_com
no_reorient
""")
psi4.core.clean_options()
psi4_options = {
"basis": "cc-pvdz",
"reference": "rhf",
"scf_type": "df",
"max_energy_g_convergence": 7
}
psi4.set_options(psi4_options)
psi4.set_options({"optking__frozen_cartesian": """1 xyz"""})
json_output = optking.optimize_psi4("hf")
thisenergy = json_output["energies"][-1]
assert psi4.compare_values(-76.0270327834836, thisenergy, 6, "RHF Energy")
assert psi4.compare_values(h2o.x(0), 1.88972613289, 6,
"X Frozen coordinate")
assert psi4.compare_values(h2o.y(0), 1.88972613289, 6,
"Y Frozen coordinate")
assert psi4.compare_values(h2o.z(0), 1.88972613289, 6,
"Z Frozen coordinate")
def test_frozen_coords(option, expected):
# Constrained minimization with frozen bond, bend, and torsion
hooh = psi4.geometry("""
H
O 1 0.90
O 2 1.40 1 100.0
H 3 0.90 2 100.0 1 115.0
""")
psi4.core.clean_options()
psi4_options = {
"diis": "false",
"basis": "cc-PVDZ",
"scf_type": "pk",
"print": 4,
"g_convergence": "gau_tight"
}
psi4.set_options(psi4_options)
psi4.set_options(option)
json_output = optking.optimize_psi4("hf")
thisenergy = json_output["energies"][-1]
assert psi4.compare_values(expected, thisenergy, 6) # TEST
def test_uccsd_ch2():
ch2 = psi4.geometry(
"""
0 3
C
H 1 1.1
H 1 1.1 2 109.0
"""
)
psi4.core.clean_options()
psi4_options = {
"reference": "uhf",
"basis": "cc-pvdz",
"max_disp_g_convergence": 1e-6,
"max_force_g_convergence": 1.0e-6,
"max_energy_g_convergence": 7,
"e_convergence": 10,
"r_convergence": 10,
"scf_type": "pk",
}
psi4.set_options(psi4_options)
result = optking.optimize_psi4("CCSD")
this_scf = result["trajectory"][-1]["properties"]["scf_total_energy"] # TEST
this_ccsd = result["trajectory"][-1]["properties"]["ccsd_correlation_energy"] # TEST
this_total = result["trajectory"][-1]["properties"]["return_energy"] # TEST
REF_scf = -38.9265869596 # TEST
REF_ccsd = -0.1153361899 # TEST
REF_total = -39.0419231495 # TEST
assert psi4.compare_values(REF_scf, this_scf, 6, "UHF energy") # TEST
assert psi4.compare_values(REF_ccsd, this_ccsd, 6, "UHF CCSD contribution") # TEST
assert psi4.compare_values(REF_total, this_total, 6, "UCCSD Total energy") # TEST
def test_hooh_freeze_xyz_Hs(options, expected):
hooh = psi4.geometry("""
H 0.90 0.80 0.5
O 0.00 0.70 0.0
O 0.00 -0.70 0.0
H -0.90 -0.80 0.5
""")
psi4.core.clean_options()
psi4_options = {
"basis": "cc-pvdz",
"opt_coordinates": "cartesian",
"g_convergence": "gau_tight",
"geom_maxiter": 20,
"consecutive_backsteps": 1,
}
psi4.set_options(psi4_options)
psi4.set_module_options("OPTKING", options)
json_output = optking.optimize_psi4("hf")
thisenergy = json_output["energies"][-1] # TEST
assert psi4.compare_values(expected, thisenergy, 6) # TEST
def test_hf_g_h2o():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 104.5
""")
psi4.core.clean_options()
psi4_options = {
'diis': False,
'basis': 'sto-3g',
'e_convergence': 10,
'd_convergence': 10,
'scf_type': 'pk',
}
psi4.set_options(psi4_options)
json_output = optking.optimize_psi4('hf')
E = json_output['energies'][-1] #TEST
nucenergy = json_output['trajectory'][-1]['properties'][
'nuclear_repulsion_energy'] #TEST
refnucenergy = 8.9064983474 #TEST
refenergy = -74.9659011923 #TEST
assert psi4.compare_values(refnucenergy, nucenergy, 3,
"Nuclear repulsion energy") #TEST
assert psi4.compare_values(refenergy, E, 6, "Reference energy") #TEST
def test_mp2_h2o():
h2o = psi4.geometry("""
O
H 1 1.0
H 1 1.0 2 106.0
""")
psi4.core.clean_options()
psi4_options = {
"basis": "6-31G**",
"reference": "rhf",
"d_convergence": 9,
"e_convergence": 9,
"mp2_type": "conv",
"max_energy_g_convergence": 7,
}
psi4.set_options(psi4_options)
result = optking.optimize_psi4("mp2")
this_nucenergy = result["trajectory"][-1]["properties"][
"nuclear_repulsion_energy"] # TEST
this_mp2 = result["energies"][-1] # TEST
REF_nucenergy = 9.1622581908184 # TEST
REF_mp2 = -76.2224486598878 # TEST
assert psi4.compare_values(REF_nucenergy, this_nucenergy, 3,
"Nuclear repulsion energy") # TEST
assert psi4.compare_values(REF_mp2, this_mp2, 6, "CONV MP2 energy") # TEST
