def ddPCM(method_or_mol, solvent_obj=None, dm=None):
'''Initialize ddPCM model.
Examples:
>>> mf = ddPCM(scf.RHF(mol))
>>> mf.kernel()
>>> sol = ddPCM(mol)
>>> mc = ddPCM(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
from pyscf import gto
from pyscf import scf, mcscf
from pyscf import tdscf
if isinstance(method_or_mol, gto.mole.Mole):
return ddpcm.DDPCM(method_or_mol)
elif isinstance(method_or_mol, scf.hf.SCF):
return ddpcm.ddpcm_for_scf(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, mcscf.mc1step.CASSCF):
return ddpcm.ddpcm_for_casscf(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, mcscf.casci.CASCI):
return ddpcm.ddpcm_for_casci(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
return ddpcm.ddpcm_for_tdscf(method_or_mol, solvent_obj, dm)
else:
return ddpcm.ddpcm_for_post_scf(method_or_mol, solvent_obj, dm)
def ddPCM(method_or_mol, solvent_obj=None, dm=None):
'''Initialize ddPCM model.
Examples::
>>> mf = ddPCM(scf.RHF(mol))
>>> mf.kernel()
>>> sol = ddPCM(mol)
>>> mc = ddPCM(CASCI(mf, 6, 6), sol)
>>> mc.kernel()
'''
from pyscf import gto
from pyscf import scf, mcscf
from pyscf import tdscf
if isinstance(method_or_mol, gto.mole.Mole):
return DDPCM(mol)
elif isinstance(method_or_mol, scf.hf.SCF):
return ddpcm.ddpcm_for_scf(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, mcscf.mc1step.CASSCF):
return ddpcm.ddpcm_for_casscf(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, mcscf.casci.CASCI):
return ddpcm.ddpcm_for_casci(method_or_mol, solvent_obj, dm)
elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
raise NotImplementedError('Solvent model for %s' % method_or_mol)
else:
return ddpcm.ddpcm_for_post_scf(method_or_mol, solvent_obj, dm)