def test_scf():
bas_list = ['STO-3G','DZ','DZP']
mol_list = ['H2O', 'CO2', 'C2H4']
for name in mol_list:
geom = mesp.mollib[name]
geom += '\nsymmetry c1'
for bas in bas_list:
psi4.core.clean()
mol = mesp.Molecule(name,geom,bas)
psi4.set_options({
'basis':bas,
'scf_type':'pk',
'freeze_core':'false',
'e_convergence':1e-12,
'd_convergence':1e-12})
psi4.set_module_options('SCF',
{'e_convergence': 1e-12, 'd_convergence': 1e-12,
'DIIS': True, 'scf_type':'pk'})
print("Results for {}/SCF/{}".format(name,bas))
mesp.scf.do_scf(mol)
E_mesp = mol.E_SCF
E_psi4 = psi4.energy('SCF',molecule=mol.p4mol)
print("mesp energy: {}".format(E_mesp))
print("Psi4 energy: {}\n\n".format(E_psi4))
psi4.compare_values(E_psi4,E_mesp,11,"RHF Energy")
def test_mp2():
bas_list = ['STO-3G','DZ']
mol_list = ['H2O']
for name in mol_list:
geom = mesp.mollib[name]
geom += '\nsymmetry c1'
for bas in bas_list:
psi4.core.clean()
mol = mesp.Molecule(name,geom,bas)
psi4.set_options({
'basis':bas,
'scf_type':'pk',
'mp2_type':'conv',
'freeze_core':'false',
'e_convergence':1e-12,
'd_convergence':1e-12})
psi4.set_module_options('SCF',
{'e_convergence': 1e-12, 'd_convergence': 1e-12,
'DIIS': True, 'scf_type':'pk'})
print("Results for {}/MP2/{}".format(name,bas))
mesp.mp2.do_mp2(mol)
E_mesp = mol.E_MP2
E_psi4 = psi4.energy('MP2')
print("mesp energy: {}".format(E_mesp))
print("Psi4 energy: {}".format(E_psi4))
psi4.compare_values(E_psi4,E_mesp,11,"MP2 Energy")