pyscfad.pbc.gto.cell_lite.Cell.lattice_intor#

Cell.lattice_intor(intor_name, comp=None, hermi=0, Ls=None, shls_slice=None, cuint_plan=None)[source]#

Lattice one-electron integrals.

Notes

When hermi=1, the CPU backend will output the lower triangle (including the diagonal); the cuint backend will output irregular blocks with the diagonal blocks halved, which should be used as follows

s1e = einsum('kl,lpq->kpq', expkL, s1e_lat)
s1e = s1e + s1e.transpose(0,2,1).conj()
Parameters:

  • intor_name (str)

  • comp (int | None)

  • hermi (int)

  • Ls (ArrayLike | None)

  • shls_slice (tuple[int, ...] | None)

  • cuint_plan (CuintPlan | None)

Return type:

Array