pyscfad.pbc.gto.cell.get_uniform_grids#

pyscfad.pbc.gto.cell.get_uniform_grids(cell, mesh=None, wrap_around=True)[source]#

Generate a uniform real-space grid consistent w/ samp thm; see MH (3.19).

Parameters:

cell – instance of Cell

Returns:

(ngx*ngy*ngz, 3) ndarray

The real-space grid point coordinates.

Return type:

coords