PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
|
#include <utils.h>
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_t * | pps |
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... | |
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