densities.hpp File Reference

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

Go to the source code of this file.

Classes
struct	q3::paw_one_center::ChannelExpansion
struct	q3::paw_one_center::OneCenterDensities
	lm-decomposed one-center densities, r-weighted, for one spin channel. More...
struct	q3::paw_one_center::OnSiteOccupancies

Namespaces
namespace	q3
namespace	q3::paw_one_center

Functions
int	q3::paw_one_center::angular_momentum_of_lm (int lm_index)
	The L of a flat lm index.
OneCenterDensities	q3::paw_one_center::build_one_center_densities (const PawPseudopotential &pseudopotential, const ChannelExpansion &expansion, const OnSiteOccupancies &occupancies, const GauntCoefficientTable &gaunt, int spin)
Real	q3::paw_one_center::density_channel_moment (const std::vector< Real > &density_channel, int angular_momentum, const std::vector< Real > &radial_grid, const std::vector< Real > &radial_grid_derivative, int mesh_size)
int	q3::paw_one_center::density_lm_count (const PawPseudopotential &pseudopotential)
	Number of lm channels a density needs: products of two l_max harmonics.
ChannelExpansion	q3::paw_one_center::expand_channels (const PawPseudopotential &pseudopotential)