def __init__(self, **kw):
""" Constructor a self-consistent field """
self.perform_scf = kw['perform_scf'] if 'perform_scf' in kw else False
for x in ['xc_code', 'dealloc_hsx', 'dtype']:
kw.pop(x, None)
tddft_iter.__init__(self,
dtype=np.float64,
xc_code='RPA',
dealloc_hsx=False,
**kw)
#print(__name__, ' dtype ', self.dtype)
self.xc_code_kernel = copy(self.xc_code)
self.xc_code = self.xc_code_mf
self.dm_mf = self.make_rdm1(
) # necessary to get_hcore(...) in case of pp starting point
self.hkernel_den = pack2den_l(self.kernel)
if self.nspin == 1:
self.pyscf_scf = hf.SCF(self)
else:
self.pyscf_scf = uhf.UHF(self)
self.pyscf_scf.direct_scf = False # overriding the attributes from hf.SCF ...
self.pyscf_scf.get_hcore = self.get_hcore
self.pyscf_scf.get_ovlp = self.get_ovlp
self.pyscf_scf.get_j = self.get_j
self.pyscf_scf.get_jk = self.get_jk
self.pyscf_scf.energy_nuc = self.energy_nuc
if self.perform_scf: self.kernel_scf(**kw)
def UHF(mol, *args):
'''This is a wrap function to decide which UHF class to use.
'''
if mol.nelectron == 1:
return RHF(mol)
elif not mol.symmetry or mol.groupname is 'C1':
return uhf.UHF(mol, *args)
else:
return uhf_symm.UHF(mol, *args)
def UHF(mol, *args):
if mol.nelectron == 1:
if not mol.symmetry or mol.groupname == 'C1':
return uhf.HF1e(mol, *args)
else:
return uhf_symm.HF1e(mol, *args)
elif not mol.symmetry or mol.groupname == 'C1':
return uhf.UHF(mol, *args)
else:
return uhf_symm.UHF(mol, *args)
def UHF(mol, *args):
__doc__ = '''This is a wrap function to decide which UHF class to use.\n
''' + uhf.UHF.__doc__
if mol.nelectron == 1:
if not mol.symmetry or mol.groupname == 'C1':
return uhf.HF1e(mol, *args)
else:
return uhf_symm.HF1e(mol, *args)
elif not mol.symmetry or mol.groupname == 'C1':
return uhf.UHF(mol, *args)
else:
return uhf_symm.UHF(mol, *args)
