PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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#include "utils.h"
Go to the source code of this file.
Functions | |
void | vc_pseudoprojection (pswf_t *wf_ref, pswf_t *wf_proj, int BAND_NUM, double *results) |
double * | pseudoprojection (pswf_t *wf_ref, pswf_t *wf_proj, int BAND_NUM) |
Routines for calculating the overlaps of pseudowavefunctions (i.e. sums of plane-wave coefficients).
Takes two pswf_t objects and a band number BAND_NUM. For each kpoint and spin, the band BAND_NUM of wf_proj will be projected onto all bands of wf_ref at that kpoint and spin, i.e. th overlap operators are calculated and returned as a double* res, where if I is the imaginary unit and j is an index, res[2*j] + I*res[2*j+1] is the value of an overlap operator.
The format of the returned array is as follows: loop over bands loops over spins loop over kpoints