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PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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PAWpySeed
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
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#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
1.8.11
