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