PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Functions
pseudoprojector.h File Reference
#include "utils.h"
Include dependency graph for pseudoprojector.h:

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Functions

void vc_pseudoprojection (pswf_t *wf_ref, pswf_t *wf_proj, int BAND_NUM, double *results)
 
void pseudoprojection (double complex *projections, pswf_t *wf_ref, pswf_t *wf_proj, int BAND_NUM)
 

Detailed Description

Routines for calculating the overlaps of pseudowavefunctions (i.e. sums of plane-wave coefficients).

Function Documentation

void pseudoprojection ( double complex *  projections,
pswf_t wf_ref,
pswf_t wf_proj,
int  BAND_NUM 
)

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. the overlap operators are calculated and returned as a double complex* res.

The format of the returned array is as follows: loop over bands loops over spins loop over kpoints

void vc_pseudoprojection ( pswf_t wf_ref,
pswf_t wf_proj,
int  BAND_NUM,
double *  results 
)

DEPRECATED, DO NOT USE