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:

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)
 

Detailed Description

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

Function Documentation

double* pseudoprojection ( 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. 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

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

DEPRECATED, DO NOT USE