compensation_charge.hpp File Reference

#include <cmath>
#include <vector>
#include "layer_0_core/math/integration/simpson.hpp"
#include "layer_0_core/math/spherical/bessel.hpp"
#include "layer_0_core/types/init.hpp"
#include "layer_3_representation/pseudopotential/paw/init.hpp"

Go to the source code of this file.

Namespaces
namespace	q3
namespace	q3::paw_compensation

Functions
std::vector< Real >	q3::paw_compensation::build_compensation_shape (int angular_momentum, Real augmentation_radius, const std::vector< Real > &radial_grid, int mesh_size)
Real	q3::paw_compensation::partial_wave_moment (const PawPseudopotential &pseudopotential, int first_channel, int second_channel, int angular_momentum)
Real	q3::paw_compensation::spherical_bessel_derivative (int degree, Real argument)
	d/dx j_L(x), from the standard recurrence.
std::vector< Real >	q3::paw_compensation::spherical_bessel_zeros (int degree, int count)
void	q3::paw_compensation::synthesize_augmentation_functions (PawPseudopotential &pseudopotential)