PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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#include <utils.h>
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 complex | 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_t * | projections |
length==number of sites in structure More... | |
projection_t * | wave_projections |
length==number of sites in structure More... | |
Stores the data for a single band, or Kohn Sham single particle state, for a structure
double complex* band::CRs |
wavefunction in real space
float complex* band::Cs |
plane wave coefficients (normalized to 1)
double complex 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::wave_projections |
length==number of sites in structure