def ROHF(mol, *args):
if mol.nelectron == 1:
if not mol.symmetry or mol.groupname == 'C1':
return rohf.HF1e(mol)
else:
return hf_symm.HF1e(mol, *args)
elif not mol.symmetry or mol.groupname == 'C1':
return rohf.ROHF(mol, *args)
else:
return hf_symm.ROHF(mol, *args)
def RHF(mol, *args):
__doc__ = '''This is a wrap function to decide which SCF class to use, RHF or ROHF\n
''' + hf.RHF.__doc__
if mol.nelectron == 1:
if mol.symmetry:
return rhf_symm.HF1e(mol)
else:
return rohf.HF1e(mol)
elif not mol.symmetry or mol.groupname == 'C1':
if mol.spin > 0:
return rohf.ROHF(mol, *args)
else:
return rhf.RHF(mol, *args)
else:
if mol.spin > 0:
return rhf_symm.ROHF(mol, *args)
else:
return rhf_symm.RHF(mol, *args)
def get_atm_nrhf(mol, atomic_configuration=elements.NRSRHF_CONFIGURATION):
atm_scf_result = {}
atm_template = copy.copy(mol)
atm_template.charge = 0
atm_template.symmetry = False # TODO: enable SO3 symmetry here
atm_template.atom = atm_template._atom = []
atm_template.cart = False # AtomSphericAverageRHF does not support cartensian basis
for ia, a in enumerate(mol._atom):
element = a[0]
if element in atm_scf_result:
continue
atm = atm_template
atm._atom = [a]
atm._atm = mol._atm[ia:ia + 1]
atm._bas = mol._bas[mol._bas[:, 0] == ia].copy()
atm._bas[:, 0] = 0 # Point to the only atom
atm._ecpbas = mol._ecpbas[mol._ecpbas[:, 0] == ia]
if element in mol._pseudo:
atm._pseudo = {element: mol._pseudo.get(element)}
atm.spin = atm.nelectron % 2
nao = atm.nao
# nao == 0 for the case that no basis was assigned to an atom
if nao == 0 or atm.nelectron == 0: # GHOST
mo_occ = mo_energy = numpy.zeros(nao)
mo_coeff = numpy.zeros((nao, nao))
atm_scf_result[element] = (0, mo_energy, mo_coeff, mo_occ)
else:
if atm.nelectron == 1:
atm_hf = rohf.HF1e(atm)
else:
atm_hf = AtomSphericAverageRHF(atm)
atm_hf.atomic_configuration = atomic_configuration
atm_hf.verbose = 4
atm_hf.run()
atm_scf_result[element] = (atm_hf.e_tot, atm_hf.mo_energy,
atm_hf.mo_coeff, atm_hf.mo_occ)
return atm_scf_result