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
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
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