#include <cmath>#include <complex>#include <vector>#include "layer_0_core/math/differentiation/gradient.hpp"#include "layer_0_core/math/integration/simpson.hpp"#include "layer_0_core/math/phase_factor.hpp"#include "layer_0_core/math/spherical/bessel.hpp"#include "layer_0_core/math/spherical/harmonics.hpp"#include "layer_0_core/math/tolerances.hpp"#include "layer_0_core/math/transform/spherical_bessel.hpp"#include "layer_0_core/types/init.hpp"#include "layer_1_structure/crystal/crystal.hpp"#include "layer_3_representation/basis/planewave/init.hpp"#include "layer_3_representation/basis/planewave/pseudopotential/internal/reciprocal_projector_resampling.hpp"#include "layer_3_representation/pseudopotential/paw/init.hpp"#include "layer_3_representation/pseudopotential/set.hpp"Go to the source code of this file.
Classes | |
| struct | q3::CoreChargeTabulationResult |
| Result of core charge density tabulation. More... | |
Namespaces | |
| namespace | q3 |
Functions | |
| Real | q3::calculate_core_charge_density_at_q (const Pseudopotential &pseudopotential, int mesh_size, Real q_value) |
| void | q3::calculate_core_charge_density_derivative (const Pseudopotential &pseudopotential, int mesh_size, std::vector< Real > &core_charge_derivative) |
| CoreChargeTabulationResult | q3::tabulate_core_charge_density_in_g_space (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set, const std::vector< int > &mesh_sizes, const std::vector< Real > &g_vector_magnitudes, Real cell_volume, Real q_spacing, int number_of_q_points) |
1.9.8