Пример #1
0
def get_eri(mydf, kpts=None, compact=True):
    if mydf._cderi is None or mydf.auxcell is None:
        mydf.build()

    kptijkl = _format_kpts(kpts)
    eri = aft_ao2mo.get_eri(mydf, kptijkl, compact=compact)
    eri += df_ao2mo.get_eri(mydf, kptijkl, compact=compact)
    return eri
Пример #2
0
def get_eri(mydf, kpts=None,
            compact=getattr(__config__, 'pbc_df_ao2mo_get_eri_compact', True)):
    if mydf._cderi is None:
        mydf.build()

    kptijkl = _format_kpts(kpts)
    eri = aft_ao2mo.get_eri(mydf, kptijkl, compact=compact)
    eri += df_ao2mo.get_eri(mydf, kptijkl, compact=compact)
    return eri
Пример #3
0
def get_eri(mydf, kpts=None,
            compact=getattr(__config__, 'pbc_df_ao2mo_get_eri_compact', True)):
    if mydf._cderi is None:
        mydf.build()

    kptijkl = _format_kpts(kpts)
    eri = aft_ao2mo.get_eri(mydf, kptijkl, compact=compact)
    eri += df_ao2mo.get_eri(mydf, kptijkl, compact=compact)
    return eri