def DFCASCI(mf, ncas, nelecas, auxbasis=None, **kwargs):
mf = _convert_to_rhf(mf, False)
if mf.mol.symmetry:
mc = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASCI(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 = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return df.density_fit(mc, auxbasis)
def DFCASCI(mf_or_mol, ncas, nelecas, auxbasis=None, ncore=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 = casci_symm.CASCI(mf, ncas, nelecas, ncore)
else:
mc = casci.CASCI(mf, ncas, nelecas, ncore)
return df.density_fit(mc, auxbasis)
def CASCI(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.CASCI(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 = casci_symm.CASCI(mf, ncas, nelecas, **kwargs)
else:
mc = casci.CASCI(mf, ncas, nelecas, **kwargs)
return mc
def CASCI(mf_or_mol, ncas, nelecas, ncore=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 DFCASCI(mf, ncas, nelecas, ncore)
if mf.mol.symmetry:
mc = casci_symm.CASCI(mf, ncas, nelecas, ncore)
else:
mc = casci.CASCI(mf, ncas, nelecas, ncore)
return mc