Python ddcosmo_for_casscf 예제들

예제 #1

파일: __init__.py 프로젝트: chrinide/pyscf

def ddCOSMO(method_or_mol, solvent_obj=None, dm=None):
    '''Initialize ddCOSMO model.

    Examples::

    >>> mf = ddCOSMO(scf.RHF(mol))
    >>> mf.kernel()
    >>> sol = ddCOSMO(mol)
    >>> mc = ddCOSMO(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 DDCOSMO(mol)

    elif isinstance(method_or_mol, scf.hf.SCF):
        return ddcosmo.ddcosmo_for_scf(method_or_mol, solvent_obj, dm)
    elif isinstance(method_or_mol, mcscf.mc1step.CASSCF):
        return ddcosmo.ddcosmo_for_casscf(method_or_mol, solvent_obj, dm)
    elif isinstance(method_or_mol, mcscf.casci.CASCI):
        return ddcosmo.ddcosmo_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 ddcosmo.ddcosmo_for_post_scf(method_or_mol, solvent_obj, dm)

예제 #2

def ddCOSMO(method_or_mol, solvent_obj=None, dm=None):
    '''Initialize ddCOSMO model.

    Examples:

    >>> mf = ddCOSMO(scf.RHF(mol))
    >>> mf.kernel()
    >>> sol = ddCOSMO(mol)
    >>> mc = ddCOSMO(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 ddcosmo.DDCOSMO(method_or_mol)

    elif isinstance(method_or_mol, scf.hf.SCF):
        return ddcosmo.ddcosmo_for_scf(method_or_mol, solvent_obj, dm)
    elif isinstance(method_or_mol, mcscf.mc1step.CASSCF):
        return ddcosmo.ddcosmo_for_casscf(method_or_mol, solvent_obj, dm)
    elif isinstance(method_or_mol, mcscf.casci.CASCI):
        return ddcosmo.ddcosmo_for_casci(method_or_mol, solvent_obj, dm)
    elif isinstance(method_or_mol, (tdscf.rhf.TDA, tdscf.rhf.TDHF)):
        return ddcosmo.ddcosmo_for_tdscf(method_or_mol, solvent_obj, dm)
    else:
        return ddcosmo.ddcosmo_for_post_scf(method_or_mol, solvent_obj, dm)

예제 #3

파일: ddpcm.py 프로젝트: zwgsyntax/pyscf

def ddpcm_for_casscf(mc, solvent_obj, dm=None):
    if solvent_obj is None:
        solvent_obj = DDPCM(mc.mol)
    return ddcosmo.ddcosmo_for_casscf(mc, solvent_obj, dm)

예제 #4

파일: ddpcm.py 프로젝트: chrinide/pyscf

def ddpcm_for_casscf(mc, solvent_obj, dm=None):
    if solvent_obj is None:
        solvent_obj = DDPCM(mc.mol)
    return ddcosmo.ddcosmo_for_casscf(mc, solvent_obj, dm)