Python RCCSD Examples

Example #1

File: __init__.py Project: pulkin/pyscf

def KRCCSD(mf, frozen=[], mo_coeff=None, mo_occ=None):
    from pyscf.pbc.cc import kccsd_rhf
    return kccsd_rhf.RCCSD(mf, frozen, mo_coeff, mo_occ)

Example #2

def KRCCSD(mf, frozen=0, mo_coeff=None, mo_occ=None):
    from pyscf.pbc.cc import kccsd_rhf
    mf = scf.addons.convert_to_rhf(mf)
    return kccsd_rhf.RCCSD(mf, frozen, mo_coeff, mo_occ)

Example #3

def KRCCSD(mf, frozen=None, mo_coeff=None, mo_occ=None):
    from pyscf.pbc.cc import kccsd_rhf
    if not isinstance(mf, scf.khf.KRHF):
        mf = scf.addons.convert_to_rhf(mf)
    return kccsd_rhf.RCCSD(mf, frozen, mo_coeff, mo_occ)

Example #4

def KRCCSD(mf, frozen=[]):
    from pyscf.pbc.cc import kccsd_rhf
    return kccsd_rhf.RCCSD(mf, frozen)