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

#include <utils.h>

Public Attributes

int l
 l quantum number More...
 
double * proj
 projector function More...
 
double ** proj_spline
 projector function spline More...
 
double * aewave
 all electron partial wave More...
 
double ** aewave_spline
 ae partial wave spline coefficients More...
 
double * pswave
 pseudo partial wave More...
 
double ** pswave_spline
 ps partial wave spline coefficients More...
 
double * diffwave
 aewave-pswave More...
 
double ** diffwave_spline
 spline coefficients for diffwave More...
 
double * kwave
 Expansion of diffwave in spherical Bessel functions. More...
 
double ** kwave_spline
 spline coefficients for kwave More...
 
double * smooth_diffwave
 diffwave on linear grid with high-frequency components removed More...
 
double ** smooth_diffwave_spline
 spline coefficients for smooth_diffwave More...
 
double * dense_kwave
 
double ** dense_kwave_spline
 

Detailed Description

One set of augmentation region functions, i.e. p_i, phi_i, and phit_i (projector, all electron partial wave, and partial wave), as well as the difference of the partial waves, the difference expanded in spherical Bessel functions, and spline coefficients for each grid.

Member Data Documentation

double* funcset::aewave

all electron partial wave

double** funcset::aewave_spline

ae partial wave spline coefficients

double* funcset::dense_kwave
double** funcset::dense_kwave_spline
double* funcset::diffwave

aewave-pswave

double** funcset::diffwave_spline

spline coefficients for diffwave

double* funcset::kwave

Expansion of diffwave in spherical Bessel functions.

double** funcset::kwave_spline

spline coefficients for kwave

int funcset::l

l quantum number

double* funcset::proj

projector function

double** funcset::proj_spline

projector function spline

double* funcset::pswave

pseudo partial wave

double** funcset::pswave_spline

ps partial wave spline coefficients

double* funcset::smooth_diffwave

diffwave on linear grid with high-frequency components removed

double** funcset::smooth_diffwave_spline

spline coefficients for smooth_diffwave


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