PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
Public Attributes | List of all members
band Struct Reference

#include <utils.h>

Collaboration diagram for band:
Collaboration graph
[legend]

Public Attributes

int n
 band number More...
 
int num_waves
 number of plane waves More...
 
double occ
 occupancy of the band More...
 
double N
 
double energy
 energy of the band More...
 
float complex * Cs
 plane wave coefficients (normalized to 1) More...
 
double complex * CRs
 wavefunction in real space More...
 
projection_tprojections
 length==number of sites in structure More...
 
projection_tup_projections
 length==number of sites in structure More...
 
projection_tdown_projections
 length==number of sites in structure More...
 
projection_twave_projections
 used for offsite compensation terms More...
 

Detailed Description

Stores the data for a single band, or Kohn Sham single particle state, for a structure

Member Data Documentation

double complex* band::CRs

wavefunction in real space

float complex* band::Cs

plane wave coefficients (normalized to 1)

projection_t* band::down_projections

length==number of sites in structure

double band::energy

energy of the band

int band::n

band number

double band::N
int band::num_waves

number of plane waves

double band::occ

occupancy of the band

projection_t* band::projections

length==number of sites in structure

projection_t* band::up_projections

length==number of sites in structure

projection_t* band::wave_projections

used for offsite compensation terms


The documentation for this struct was generated from the following file: