pyscfad.pbc.df.fft.FFTDF.get_pp

FFTDF.get_pp(kpts=None)

Get the periodic pseudopotential nuc-el AO matrix, with G=0 removed.

The output of this function depends on the input kpts. Generally, the output is a (Nk, Nao, Nao) array, where Nk is the number of k-points in the provided kpts. If kpts is a (3,) array, corresponding to a single k-point, the output will be a (Nao, Nao) matrix. If the optional input kpts is not specified, this function will read the FFTDF.kpts for the k-mesh and return a (Nk, Nao, Nao) array.

Note: This API has changed since PySCF-2.10. In PySCF 2.9 (or older), if kpts is not specified, this funciton may return a (Nao, Nao) matrix for the gamma point and a (Nk, Nao, Nao) array for other k-points.