pyscfad.pbc.gto.cell.Cell.get_SI#

Cell.get_SI(Gv=None, mesh=None, atmlst=None)[source]#

Calculate the structure factor (0D, 1D, 2D, 3D) for all atoms; see MH (3.34).

Parameters:

  • cell – instance of Cell

  • Gv – (N,3) array G vectors

  • atmlst – list of ints, optional Indices of atoms for which the structure factors are computed.

Returns:

(natm, ngrids) ndarray, dtype=np.complex128

The structure factor for each atom at each G-vector.

Return type:

SI