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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 | |
| int | num_projs |
| number of radial projector functions More... | |
| int | total_projs |
| number of projector functions More... | |
| int | lmax |
| maximum l-value of any projector More... | |
| funcset_t * | funcs |
| funcset for each projector, see funcset More... | |
| double | rmax |
| double | wave_rmax |
| maximum radius of the partial waves More... | |
| double * | pspw_overlap_matrix |
| overlap matrix for pseudo partial waves More... | |
| double * | aepw_overlap_matrix |
| overlap matrix for all electron partial waves More... | |
| double * | diff_overlap_matrix |
| overlap matrix of difference between all electron and partial waves More... | |
| int | proj_gridsize |
| number of points on projector radial grid More... | |
| int | wave_gridsize |
| number of points on partial wave radial grid More... | |
| int | num_cart_gridpts |
| number of real space grid points that can fit in the projector sphere More... | |
| double * | wave_grid |
| real radial grid for partial waves More... | |
| double * | kwave_grid |
| reciprocal radial grid for partial waves More... | |
| double * | proj_grid |
| real radial grid for projector functions More... | |
| double * | smooth_grid |
| double * | dense_kgrid |
| double* ppot::aepw_overlap_matrix |
overlap matrix for all electron partial waves
| double* ppot::dense_kgrid |
| double* ppot::diff_overlap_matrix |
overlap matrix of difference between all electron and partial waves
| funcset_t* ppot::funcs |
funcset for each projector, see funcset
| double* ppot::kwave_grid |
reciprocal radial grid for partial waves
| int ppot::lmax |
maximum l-value of any projector
| int ppot::num_cart_gridpts |
number of real space grid points that can fit in the projector sphere
| int ppot::num_projs |
number of radial projector functions
| double* ppot::proj_grid |
real radial grid for projector functions
| int ppot::proj_gridsize |
number of points on projector radial grid
| double* ppot::pspw_overlap_matrix |
overlap matrix for pseudo partial waves
| double ppot::rmax |
| double* ppot::smooth_grid |
| int ppot::total_projs |
number of projector functions
| double* ppot::wave_grid |
real radial grid for partial waves
| int ppot::wave_gridsize |
number of points on partial wave radial grid
| double ppot::wave_rmax |
maximum radius of the partial waves
1.8.11
