def DFCASSCF(mf, ncas, nelecas, auxbasis=None, **kwargs):
mf = _convert_to_rhf(mf, False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, **kwargs)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASSCF(mf, ncas, nelecas, auxbasis=None, **kwargs):
from pyscf import scf
mf = scf.addons.convert_to_rhf(mf, convert_df=False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, **kwargs)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASSCF(mf, ncas, nelecas, auxbasis=None, ncore=None, frozen=None):
from pyscf import scf
mf = scf.addons.convert_to_rhf(mf, remove_df=False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return df.density_fit(mc, auxbasis)
def DFCASSCF(mf_or_mol, ncas, nelecas, auxbasis=None, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf_or_mol, gto.Mole):
mf = scf.RHF(mf_or_mol).density_fit()
else:
mf = mf_or_mol
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_rhf(mf, remove_df=False)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return df.density_fit(mc, auxbasis)
def CASSCF(mf, ncas, nelecas, **kwargs):
from pyscf import gto
if isinstance(mf, gto.Mole):
raise RuntimeError('''
You see this error message because of the API updates in pyscf v0.10.
In the new API, the first argument of CASSCF/CASCI class is HF objects. e.g.
mc = mcscf.CASSCF(mf, norb, nelec)
Please see http://sunqm.net/pyscf/code-rule.html#api-rules for the details
of API conventions''')
mf = _convert_to_rhf(mf)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, **kwargs)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, **kwargs)
return mc
def make_fcasscf(self, casscf_attr={}, fcisolver_attr={}):
''' Make a fake CASSCF object for ostensible single-state calculations '''
if isinstance(self.base, mc1step_symm.CASSCF):
fcasscf = mc1step_symm.CASSCF(self.base._scf, self.base.ncas,
self.base.nelecas)
else:
fcasscf = mc1step.CASSCF(self.base._scf, self.base.ncas,
self.base.nelecas)
fcasscf.__dict__.update(self.base.__dict__)
if hasattr(self.base, 'weights'):
fcasscf.fcisolver = self.base.fcisolver._base_class(self.base.mol)
fcasscf.nroots = 1
fcasscf.fcisolver.__dict__.update(self.base.fcisolver.__dict__)
fcasscf.__dict__.update(casscf_attr)
fcasscf.fcisolver.__dict__.update(fcisolver_attr)
fcasscf.verbose, fcasscf.stdout = self.verbose, self.stdout
return fcasscf
def CASSCF(mf_or_mol, ncas, nelecas, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf_or_mol, gto.Mole):
mf = scf.RHF(mf_or_mol)
else:
mf = mf_or_mol
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_rhf(mf)
if getattr(mf, 'with_df', None):
return DFCASSCF(mf, ncas, nelecas, ncore, frozen)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return mc
def CASSCF(mf, ncas, nelecas, ncore=None, frozen=None):
from pyscf import gto
from pyscf import scf
if isinstance(mf, gto.Mole):
raise RuntimeError('''
You see this error message because of the API updates in pyscf v0.10.
In the new API, the first argument of CASSCF/CASCI class is HF objects. e.g.
mc = mcscf.CASSCF(mf, norb, nelec)
Please see http://sunqm.net/pyscf/code-rule.html#api-rules for the details
of API conventions''')
mf = scf.addons.convert_to_rhf(mf)
if hasattr(mf, 'with_df') and mf.with_df:
return DFCASSCF(mf, ncas, nelecas, ncore, frozen)
if mf.mol.symmetry:
mc = mc1step_symm.CASSCF(mf, ncas, nelecas, ncore, frozen)
else:
mc = mc1step.CASSCF(mf, ncas, nelecas, ncore, frozen)
return mc
