radial_poisson.hpp File Reference

#include <cmath>
#include <vector>
#include "layer_0_core/types/constants.hpp"
#include "layer_0_core/types/init.hpp"

Go to the source code of this file.

Namespaces
namespace	q3
namespace	q3::paw_one_center

Functions
std::vector< Real >	q3::paw_one_center::cumulative_integral (const std::vector< Real > &values, const std::vector< Real > &measures, int mesh_size)
Real	q3::paw_one_center::radial_hartree_energy (const std::vector< std::vector< Real > > &potential_channels, const std::vector< std::vector< Real > > &density_channels, const std::vector< Real > &radial_grid_derivative, int mesh_size)
void	q3::paw_one_center::solve_radial_hartree (int angular_momentum, const std::vector< Real > &radial_grid, const std::vector< Real > &radial_grid_derivative, const std::vector< Real > &density_r_squared, int mesh_size, std::vector< Real > &potential)