pyscfad.pbc.gto.cell.get_Gv

pyscfad.pbc.gto.cell.get_Gv(cell, mesh=None)

Calculate three-dimensional G-vectors for the cell; see MH (3.8).

Indices along each direction go as [0…N-1, -N…-1] to follow FFT convention.

Args:

cell : instance of Cell

Returns:

Gv(ngrids, 3) ndarray of floats

The array of G-vectors.