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

#include <utils.h>

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Public Attributes

double encut
 
int num_elems
 number of elements in the structure More...
 
int * num_projs
 number of projectors for each element More...
 
int num_sites
 number of sites in the structure More...
 
ppot_tpps
 list of ppot_t objects, one for each element More...
 
int * G_bounds
 highest-frequency plane-waves in basis set (xmin, xmax, ymin, ymax, zmin, zmax) More...
 
kpoint_t ** kpts
 list of kpoint_t objects for the structure More...
 
int nspin
 1 for non-spin-polarized/noncollinear, 2 for spin-polarized More...
 
int nband
 number of bands More...
 
int nwk
 number of kpoints More...
 
double * lattice
 lattice (length 9, each row is a lattice, vector, row major) More...
 
double * reclattice
 reciprocal lattice (with 2pi factor!), formatted like lattice More...
 
int * fftg
 FFT grid dimensions. More...
 
int is_ncl
 1 if noncollinear, 0 otherwise More...
 
int wp_num
 length==size of wave_projections in each band More...
 
int num_aug_overlap_sites
 used for Projector operations More...
 
double * dcoords
 used for Projector operations More...
 
double complex ** overlaps
 used for Projector operations More...
 

Member Data Documentation

double* pswf::dcoords

used for Projector operations

double pswf::encut
int* pswf::fftg

FFT grid dimensions.

int* pswf::G_bounds

highest-frequency plane-waves in basis set (xmin, xmax, ymin, ymax, zmin, zmax)

int pswf::is_ncl

1 if noncollinear, 0 otherwise

kpoint_t** pswf::kpts

list of kpoint_t objects for the structure

double* pswf::lattice

lattice (length 9, each row is a lattice, vector, row major)

int pswf::nband

number of bands

int pswf::nspin

1 for non-spin-polarized/noncollinear, 2 for spin-polarized

int pswf::num_aug_overlap_sites

used for Projector operations

int pswf::num_elems

number of elements in the structure

int* pswf::num_projs

number of projectors for each element

int pswf::num_sites

number of sites in the structure

int pswf::nwk

number of kpoints

double complex** pswf::overlaps

used for Projector operations

ppot_t* pswf::pps

list of ppot_t objects, one for each element

double* pswf::reclattice

reciprocal lattice (with 2pi factor!), formatted like lattice

int pswf::wp_num

length==size of wave_projections in each band


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