def test_scf():
for mol_str in quest.mollib:
basis = 'sto-3g'
molecule = quest.Molecule(mol_str, basis)
wfn = quest.Wavefunction(molecule, {})
# Compute RHF
scf_energy = quest.scf_module.compute_rhf(wfn)
psi4.set_options({"scf_type": "pk"})
ref_energy = psi4.energy("SCF" + "/" + basis, molecule=molecule.mol)
assert np.allclose(ref_energy, scf_energy)
def test_mp2():
geometry = psi4.geometry("""
O
H 1 1.1
H 1 1.1 2 104
""")
basis = "STO-3G"
mol = quest.Molecule(geometry, basis)
wafu = quest.Wavefunction(mol, {})
scf_energy = quest.scf_module.compute_rhf(wafu, diis=False)
mp2_energy = quest.mp2.mp2(wafu)
psi4.set_options({"scf_type": "pk", "mp2_type": "conv"})
psi4_scf_energy = psi4.energy('scf/' + basis, molecule=geometry)
psi4_mp2_energy = psi4.energy('mp2/' + basis, molecule=geometry)
assert np.allclose(scf_energy, psi4_scf_energy)
assert np.allclose(mp2_energy, psi4_mp2_energy, 1e-4)
def test_df_mp2(mol_str):
geometry = psi4.geometry(quest.mollib[mol_str])
basis = "STO-3G"
rhf_options = \
{
'e_conv': 1.e-8,
'd_conv': 1.e-8,
'diis': True,
'max_diis': 7,
'max_iter': 100,
}
mol = quest.Molecule(geometry, basis)
wafu = quest.Wavefunction(mol, rhf_options)
scf_energy = quest.scf_module.compute_rhf(wafu)
mp2_energy = quest.mp2.df_mp2(wafu)
psi4.set_options({"scf_type": "df"})
psi4_mp2_energy = psi4.energy('mp2/' + basis, molecule=geometry)
def test_scf(mol_str):
basis = 'sto-3g'
molecule = quest.Molecule(quest.mollib[mol_str], basis)
rhf_options = \
{
'e_conv': 1.e-8,
'd_conv': 1.e-8,
'diis': True,
'max_diis': 7,
'max_iter': 100,
}
wfn = quest.Wavefunction(molecule, rhf_options)
# Compute RHF
scf_energy = quest.scf_module.compute_rhf(wfn)
psi4.set_options({"scf_type": "pk"})
ref_energy = psi4.energy("SCF" + "/" + basis, molecule=molecule.mol)
assert np.allclose(ref_energy, scf_energy)
def test_mp2(mol_str):
mol_str = quest.mollib[mol_str]
basis = "sto-3g"
rhf_options = \
{
'e_conv': 1.e-8,
'd_conv': 1.e-8,
'diis': True,
'max_diis': 7,
'max_iter': 100,
}
molecule = quest.Molecule(mol_str, basis)
wfn = quest.Wavefunction(molecule, rhf_options)
scf_energy = quest.scf_module.compute_rhf(wfn)
mp2_energy = quest.mp2.mp2(wfn)
psi4.set_options({"scf_type": "pk", "mp2_type": "conv"})
ref_energy = psi4.energy("MP2" + "/" + basis, molecule=molecule.mol)
assert np.allclose(mp2_energy, ref_energy)