pyscfad.pbc.gto.cell.Cell.get_SI

Cell.get_SI(Gv=None, mesh=None, atmlst=None)

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

Args:

cell : instance of Cell

Gv(N,3) array

G vectors

atmlstlist of ints, optional

Indices of atoms for which the structure factors are computed.

Returns:

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

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