pyscfad.pbc.gto.cell.get_Gv#
- pyscfad.pbc.gto.cell.get_Gv(cell, mesh=None)[source]#
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.
- Parameters:
cell – instance of
Cell- Returns:
- (ngrids, 3) ndarray of floats
The array of G-vectors.
- Return type:
Gv