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input.py
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/
input.py
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#! test QCSchema with ghost atoms
import numpy as np
import psi4
import json
# Generate JSON data
json_data = {
"schema_name": "qc_schema_input",
"schema_version": 1,
"molecule": {
"geometry": [
0.0,
0.0,
-5.0,
0.0,
0.0,
5.0,
],
"symbols": ["He", "He"],
"real": [True, False]
},
"driver": "energy",
"model": {
"method": "SCF",
"basis": "cc-pVDZ"
},
"keywords": {
"scf_type": "df"
},
}
psi4.set_num_threads(1)
psi4.set_memory(1024 * 1024 * 1024)
# Write expected output
expected_return_result = -2.85518836280515
expected_properties = {
'calcinfo_nbasis': 10,
'calcinfo_nmo': 10,
'calcinfo_nalpha': 1,
'calcinfo_nbeta': 1,
'calcinfo_natom': 2,
'scf_one_electron_energy': -3.8820496359492576,
'scf_two_electron_energy': 1.0268612731441076,
'nuclear_repulsion_energy': 0.0,
'scf_total_energy': -2.85518836280515,
'return_energy': -2.85518836280515
}
json_ret = psi4.schema_wrapper.run_qcschema(json_data)