def test_json():
"""json/energy"""
import numpy as np
# Generate JSON data
json_data = {}
json_data["molecule"] = """He 0 0 0\n--\nHe 0 0 1"""
json_data["driver"] = "gradient"
json_data["method"] = 'SCF'
json_data["kwargs"] = {}
json_data["options"] = {"BASIS": "STO-3G"}
json_data["return_output"] = True
psi4.json_wrapper.run_json(json_data)
assert psi4.compare_strings("STO-3G", json_data["options"]["BASIS"],
"Options test")
assert psi4.compare_integers(True, json_data["success"], "Success")
bench_energy = -5.433191881443323
cenergy = json_data["variables"]["CURRENT ENERGY"]
bench_gradient = np.array([[0.0, 0.0, 0.4206844], [0.0, 0.0, -0.4206844]])
cgradient = psi4.core.Matrix.from_serial(json_data["return_value"])
assert psi4.compare_arrays(bench_gradient, cgradient.np, 4,
"SCF RETURN_VALUE")
return_wfn = "return_wfn" not in json_data["kwargs"]
assert psi4.compare_integers(True, return_wfn, "Immutable input")
with open("pytest_output.dat", "w") as f:
f.write(json_data["raw_output"])
def test_json():
"""json/energy"""
import numpy as np
# Generate JSON data
json_data = {}
json_data["molecule"] = """He 0 0 0\n--\nHe 0 0 1"""
json_data["driver"] = "gradient"
json_data["method"] = 'SCF'
json_data["kwargs"] = {}
json_data["options"] = {"BASIS": "STO-3G"}
json_data["return_output"] = True
psi4.json_wrapper.run_json(json_data)
assert psi4.compare_strings("STO-3G", json_data["options"]["BASIS"], "Options test")
assert psi4.compare_integers(True, json_data["success"], "Success")
bench_energy = -5.433191881443323
cenergy = json_data["variables"]["CURRENT ENERGY"]
bench_gradient = np.array([[ 0.0 , 0.0 , 0.4206844],
[ 0.0 , 0.0 , -0.4206844]])
cgradient = psi4.core.Matrix.from_serial(json_data["return_value"])
assert psi4.compare_arrays(bench_gradient, cgradient.np, 4, "SCF RETURN_VALUE")
return_wfn = "return_wfn" not in json_data["kwargs"]
assert psi4.compare_integers(True, return_wfn, "Immutable input")
with open("pytest_output.dat", "w") as f:
f.write(json_data["raw_output"])
expected_properties = {
"calcinfo_nbasis": 13,
"calcinfo_nmo": 13,
"calcinfo_nalpha": 5,
"calcinfo_nbeta": 5,
"calcinfo_natom": 3,
"scf_one_electron_energy": -122.27509111304202,
"scf_two_electron_energy": 37.49348718008625,
"nuclear_repulsion_energy": 8.80146206062943,
"scf_total_energy": -75.98014187232634,
"return_energy": -75.98014187232634
}
json_ret = psi4.json_wrapper.run_json(json_data)
with open("output.json", "w") as ofile: #TEST
json.dump(json_ret, ofile, indent=2) #TEST
psi4.compare_integers(True, json_ret["success"], "JSON Success") #TEST
psi4.compare_strings("qc_schema_output", json_ret["schema_name"],
"Schema Name") #TEST
for k in expected_return_result.keys(): #TEST
psi4.compare_arrays(expected_return_result[k],
json_ret["return_result"][k], 5,
"Result: " + k.upper()) #TEST
for k in expected_properties.keys(): #TEST
psi4.compare_values(expected_properties[k], json_ret["properties"][k], 5,
k.upper()) #TEST
}
expected_properties = {
"calcinfo_nbasis": 13,
"calcinfo_nmo": 13,
"calcinfo_nalpha": 5,
"calcinfo_nbeta": 5,
"calcinfo_natom": 3,
"scf_one_electron_energy": -122.27509111304202,
"scf_two_electron_energy": 37.49348718008625,
"nuclear_repulsion_energy": 8.80146206062943,
"scf_total_energy": -75.98014187232634,
"return_energy": -75.98014187232634
}
json_ret = psi4.json_wrapper.run_json(json_data)
with open("output.json", "w") as ofile: #TEST
json.dump(json_ret, ofile, indent=2) #TEST
psi4.compare_integers(True, json_ret["success"], "JSON Success") #TEST
psi4.compare_strings("qc_schema_output", json_ret["schema_name"], "Schema Name") #TEST
for k in expected_return_result.keys(): #TEST
psi4.compare_arrays(expected_return_result[k], json_ret["return_result"][k], 5, "Result: " + k.upper()) #TEST
for k in expected_properties.keys(): #TEST
psi4.compare_values(expected_properties[k], json_ret["properties"][k], 5, k.upper()) #TEST
import numpy as np
import psi4
# Generate JSON data
json_data = {}
json_data["molecule"] = """He 0 0 0\n--\nHe 0 0 1"""
json_data["memory"] = "5GB"
json_data["driver"] = "energy"
json_data["method"] = 'SCF'
json_data["kwargs"] = {"bsse_type": "cp"}
json_data["options"] = {"BASIS": "STO-3G"}
json_data["return_output"] = True
psi4.json_wrapper.run_json(json_data)
psi4.compare_strings("STO-3G", json_data["options"]["BASIS"],
"Options test") #TEST
psi4.compare_integers(True,
len(json_data["raw_output"]) > 5000,
"Output returned") #TEST
psi4.compare_integers(True, json_data["success"], "Success") #TEST
bench_cp_energy = 0.183936053861 #TEST
cenergy = json_data["variables"]["CURRENT ENERGY"] #TEST
psi4.compare_values(bench_cp_energy, cenergy, 5, "SCF CURRENT ENERGY") #TEST
cenergy = json_data["return_value"] #TEST
psi4.compare_values(bench_cp_energy, cenergy, 5, "SCF RETURN_VALUE") #TEST
return_wfn = "return_wfn" not in json_data["kwargs"] #TEST
psi4.compare_integers(True, return_wfn, "Immutable input") #TEST
172.2560000 0.0617669
25.9109000 0.3587940
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
[DZ]
spherical
****
H 0
S 3 1.00
19.2406000 0.0328280
2.8992000 0.2312080
0.6534000 0.8172380
S 1 1.00
0.1776000 1.0000000
****
""")
psi4.set_options({'d_convergence': 11, 'e_convergence': 11, 'scf_type': 'pk'})
scfenergy = psi4.energy('scf')
psi4.compare_strings("c2v", bz.schoenflies_symbol(), "Point group") #TEST
psi4.compare_values(refnuc, bz.nuclear_repulsion_energy(), 10,
"Nuclear repulsion energy") #TEST
psi4.compare_values(refscf, scfenergy, 10, "SCF Energy") #TEST
# RIFIT H 14/15 C 56/66 H +9/10 C +16/20
# JKFIT H 23/25 C 70/81 H +9/10 C +16/20
mymol = psi4.geometry("""
C 0.0 0.0 0.0
O 1.4 0.0 0.0
H_r -0.5 -0.7 0.0
H_l -0.5 0.7 0.0
""")
psi4.set_options({'basis': 'cc-pvdz'})
print('[1] <<< uniform cc-pVDZ >>>')
wert, ecp = psi4.core.BasisSet.build(mymol, 'BASIS',
psi4.core.get_global_option('BASIS'))
psi4.compare_strings('CC-PVDZ', psi4.core.get_global_option('BASIS'),
'name') #TEST
psi4.compare_integers(38, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(40, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('CC-PVDZ', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[2] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT',
psi4.core.get_global_option('BASIS'))
psi4.compare_integers(140, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(162, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('(CC-PVDZ AUX)', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PVDZ-RI', wert.blend(), 'blend') #TEST
# RIFIT H 14/15 C 56/66 H +9/10 C +16/20
# JKFIT H 23/25 C 70/81 H +9/10 C +16/20
mymol = psi4.geometry("""
C 0.0 0.0 0.0
O 1.4 0.0 0.0
H_r -0.5 -0.7 0.0
H_l -0.5 0.7 0.0
""")
psi4.set_options({'basis': 'cc-pvdz'})
print('[1] <<< uniform cc-pVDZ >>>')
wert,ecp = psi4.core.BasisSet.build(mymol, 'BASIS', psi4.core.get_global_option('BASIS'))
psi4.compare_strings('CC-PVDZ', psi4.core.get_global_option('BASIS'), 'name') #TEST
psi4.compare_integers(38, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(40, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('CC-PVDZ', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PVDZ', wert.blend(), 'blend') #TEST
mymol.print_out()
print('[2] <<< RIFIT (default) >>>')
wert = psi4.core.BasisSet.build(mymol, 'DF_BASIS_MP2', '', 'RIFIT', psi4.core.get_global_option('BASIS'))
psi4.compare_integers(140, wert.nbf(), 'nbf()') #TEST
psi4.compare_integers(162, wert.nao(), 'nao()') #TEST
psi4.compare_strings('c2v', mymol.schoenflies_symbol(), 'symm') #TEST
psi4.compare_strings('(CC-PVDZ AUX)', wert.name(), 'callby') #TEST
psi4.compare_strings('CC-PVDZ-RI', wert.blend(), 'blend') #TEST
import psi4
psi4.set_output_file("output.dat", False)
# Generate JSON data
json_data = {}
json_data["molecule"] = """He 0 0 0\n--\nHe 0 0 1"""
json_data["driver"] = "gradient"
json_data["method"] = 'SCF'
json_data["kwargs"] = {}
json_data["options"] = {"BASIS": "STO-3G"}
json_data["return_output"] = True
psi4.json_wrapper.run_json(json_data)
psi4.compare_strings("STO-3G", json_data["options"]["BASIS"], "Options test") #TEST
psi4.compare_integers(True, json_data["success"], "Success") #TEST
bench_energy = -5.433191881443323 #TEST
cenergy = json_data["variables"]["CURRENT ENERGY"] #TEST
psi4.compare_values(bench_energy, cenergy, 5, "SCF CURRENT ENERGY") #TEST
bench_gradient = np.array([[ 0.0 , 0.0 , 0.4206844],
[ 0.0 , 0.0 , -0.4206844]])
cgradient = psi4.core.Matrix.from_serial(json_data["return_value"]) #TEST
psi4.compare_arrays(bench_gradient, cgradient.np, 4, "SCF RETURN_VALUE") #TEST
return_wfn = "return_wfn" not in json_data["kwargs"] #TEST
psi4.compare_integers(True, return_wfn, "Immutable input") #TEST
5.5333500 0.7007130
SP 2 1.00
3.6649800 -0.3958970 0.2364600
0.7705450 1.2158400 0.8606190
SP 1 1.00
0.1958570 1.0000000 1.0000000
****
[DZ]
spherical
****
H 0
S 3 1.00
19.2406000 0.0328280
2.8992000 0.2312080
0.6534000 0.8172380
S 1 1.00
0.1776000 1.0000000
****
""")
psi4.set_options({
'd_convergence': 11,
'e_convergence': 11,
'scf_type': 'pk'})
scfenergy = psi4.energy('scf')
psi4.compare_strings("c2v", bz.schoenflies_symbol(), "Point group") #TEST
psi4.compare_values(refnuc, bz.nuclear_repulsion_energy(), 10, "Nuclear repulsion energy") #TEST
psi4.compare_values(refscf, scfenergy, 10, "SCF Energy") #TEST
