def test_rhf_fchk(inp, datadir):
""" FCHK RHF """
mol = psi4.geometry("""
no_reorient
0 1
O
H 1 1.01
H 1 1.0 2 104.5
""")
psi4.set_options({
"BASIS": "pcseg-0",
'd_convergence': 1e-12,
})
FCHK_file = f"rhf-{inp['name']}.fchk"
reference_file = datadir.join(f"rhf-{inp['name']}.ref")
psi4.set_options(inp['options'])
e, wfn = psi4.gradient(inp['name'], return_wfn=True, molecule=mol)
ret = psi4.driver.fchk(wfn, FCHK_file, debug=True)
if inp['name'] in ['mp2', 'dct', 'omp2']:
refwfn = wfn.reference_wavefunction()
expected = calcD(refwfn)
else:
expected = calcD(wfn)
assert psi4.compare_arrays(ret["Total SCF Density"], expected, 9, "FCHK RHF Density")
assert psi4.compare_fchkfiles(reference_file, FCHK_file, 1.e-8, f" File comparison: {FCHK_file}")
def test_uhf_fchk(inp2, datadir):
""" FCHK UHF """
mol = psi4.geometry("""
no_reorient
0 2
O
O 1 1.46
H 2 0.97 1 104.6
""")
psi4.set_options({
"BASIS": "pcseg-0",
'reference': 'uhf',
'e_convergence': 1e-12,
'd_convergence': 1e-12,
'r_convergence': 1e-10,
'pcg_convergence': 1e-10,
})
FCHK_file = f"uhf-{inp2['name']}.fchk"
reference_file = datadir.join(f"uhf-{inp2['name']}.ref")
psi4.set_options(inp2['options'])
e, wfn = psi4.gradient(inp2['name'], return_wfn=True, molecule=mol)
ret = psi4.driver.fchk(wfn, FCHK_file, debug=True)
assert psi4.compare_arrays(ret["Total SCF Density"], calcD(wfn), 9,
"FCHK UHF Density")
assert psi4.compare_fchkfiles(reference_file, FCHK_file, 1.e-8,
f" File comparison: {FCHK_file}")