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

#include <utils.h>

Collaboration diagram for ppot:
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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_tfuncs
 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
 

Member Data Documentation

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


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