energy.hpp File Reference

#include <array>
#include <cmath>
#include <vector>
#include "layer_0_core/math/spherical/harmonics.hpp"
#include "layer_0_core/types/constants.hpp"
#include "layer_0_core/types/init.hpp"
#include "layer_4_computation/effective_potential/internal/exchange_correlation/init.hpp"
#include "layer_4_computation/paw/one_center/angular_grid.hpp"
#include "layer_4_computation/paw/one_center/densities.hpp"
#include "layer_4_computation/paw/one_center/gradient.hpp"
#include "layer_4_computation/paw/one_center/radial_poisson.hpp"

Go to the source code of this file.

Classes
struct	q3::paw_one_center::OneCenterBranch
	One branch (all-electron or pseudo) of the one-center terms. More...
struct	q3::paw_one_center::OneCenterEnergy
	Both branches, kept separate so a gate failure can be localized. More...
struct	q3::paw_one_center::OneCenterOptions

Namespaces
namespace	q3
namespace	q3::paw_one_center

Functions
OneCenterEnergy	q3::paw_one_center::compute_one_center_energy (const PawPseudopotential &pseudopotential, const OneCenterDensities &densities, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const XCFunctional &functional, const std::vector< std::vector< std::array< Real, 3 > > > *harmonic_gradients=nullptr, const OneCenterOptions &options={})
OneCenterEnergy	q3::paw_one_center::compute_one_center_energy_either_mode (const PawPseudopotential &pseudopotential, const OneCenterDensities &densities, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const XCFunctional &functional, const std::vector< std::vector< std::array< Real, 3 > > > *harmonic_gradients=nullptr, const OneCenterOptions &options={})
std::vector< OneCenterEnergy >	q3::paw_one_center::compute_one_center_energy_spin (const PawPseudopotential &pseudopotential, const std::vector< OneCenterDensities > &densities_by_spin, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const XCFunctional &functional, const std::vector< std::vector< std::array< Real, 3 > > > *harmonic_gradients=nullptr, const OneCenterOptions &options={})
void	q3::paw_one_center::compute_one_center_xc (const std::vector< std::vector< Real > > &density_channels, const std::vector< Real > &core_density, const std::vector< Real > &radial_grid, const std::vector< Real > &radial_grid_derivative, int mesh_size, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const XCFunctional &functional, Real &energy, std::vector< std::vector< Real > > &potential_lm)
void	q3::paw_one_center::compute_one_center_xc_gradient_corrected (const std::vector< std::vector< Real > > &density_channels, const std::vector< Real > &core_density, const std::vector< Real > &radial_grid, const std::vector< Real > &radial_grid_derivative, int mesh_size, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const std::vector< std::vector< std::array< Real, 3 > > > &harmonic_gradients, const XCFunctional &functional, Real &energy, std::vector< std::vector< Real > > &potential_lm, std::vector< std::vector< Real > > &radial_weight_lm, std::vector< std::vector< Real > > &angular_weight_lm)
void	q3::paw_one_center::compute_one_center_xc_gradient_corrected_spin (const std::vector< std::vector< std::vector< Real > > > &density_channels_by_spin, const std::vector< Real > &core_density, const std::vector< Real > &radial_grid, const std::vector< Real > &radial_grid_derivative, int mesh_size, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const std::vector< std::vector< std::array< Real, 3 > > > &harmonic_gradients, const XCFunctional &functional, Real &energy, std::vector< std::vector< std::vector< Real > > > &potential_lm_by_spin, std::vector< std::vector< std::vector< Real > > > &radial_weight_lm_by_spin, std::vector< std::vector< std::vector< Real > > > &angular_weight_lm_by_spin)
void	q3::paw_one_center::compute_one_center_xc_spin (const std::vector< std::vector< std::vector< Real > > > &density_channels_by_spin, const std::vector< Real > &core_density, const std::vector< Real > &radial_grid, const std::vector< Real > &radial_grid_derivative, int mesh_size, const std::vector< AngularPoint > &angular_grid, const std::vector< std::vector< Real > > &harmonics, const XCFunctional &functional, Real &energy, std::vector< std::vector< std::vector< Real > > > &potential_lm_by_spin)
std::vector< std::vector< Real > >	q3::paw_one_center::tabulate_harmonics (const std::vector< AngularPoint > &angular_grid, int number_of_lm)
	Real spherical harmonics at every angular grid point, [point][lm].