Python general 예제들

예제 #1

def general(mydf, mo_coeffs, kpts=None, compact=True):
    if mydf._cderi is None or mydf.auxcell is None:
        mydf.build()

    kptijkl = _format_kpts(kpts)
    if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
        mo_coeffs = (mo_coeffs, ) * 4
    eri_mo = aft_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
    eri_mo += df_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
    return eri_mo

예제 #2

파일: mdf_ao2mo.py 프로젝트: wmizukami/pyscf

def general(mydf, mo_coeffs, kpts=None,
            compact=getattr(__config__, 'pbc_df_ao2mo_general_compact', True)):
    if mydf._cderi is None:
        mydf.build()

    kptijkl = _format_kpts(kpts)
    if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
        mo_coeffs = (mo_coeffs,) * 4
    eri_mo = aft_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
    eri_mo += df_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
    return eri_mo

예제 #3

파일: mdf_ao2mo.py 프로젝트: chrinide/pyscf

def general(mydf, mo_coeffs, kpts=None,
            compact=getattr(__config__, 'pbc_df_ao2mo_general_compact', True)):
    if mydf._cderi is None:
        mydf.build()

    kptijkl = _format_kpts(kpts)
    if isinstance(mo_coeffs, numpy.ndarray) and mo_coeffs.ndim == 2:
        mo_coeffs = (mo_coeffs,) * 4
    eri_mo = aft_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
    eri_mo += df_ao2mo.general(mydf, mo_coeffs, kptijkl, compact=compact)
    return eri_mo