potential_local.hpp File Reference

#include <cmath>
#include <complex>
#include <vector>
#include "layer_0_core/math/integration/simpson.hpp"
#include "layer_0_core/math/phase_factor.hpp"
#include "layer_0_core/math/tolerances.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::LocalPotentialTabulationResult
	Result of local potential tabulation: per-species V_loc(G) and total with structure factors. More...

Namespaces
namespace	q3

Functions
Real	q3::calculate_local_potential_at_q (const Pseudopotential &pseudopotential, int mesh_size, Real q_value, Real cell_volume)
Real	q3::calculate_local_potential_long_range_at_q (Real valence_charge, bool bare_coulomb_tail, Real q_value, Real cell_volume)
Real	q3::calculate_local_potential_long_range_derivative_at_q (Real valence_charge, bool bare_coulomb_tail, Real q_value, Real cell_volume)
Real	q3::calculate_local_potential_short_range_at_q (const Pseudopotential &pseudopotential, int mesh_size, Real q_value, Real cell_volume)
bool	q3::local_potential_is_tabulated_reciprocally (const Pseudopotential &pseudopotential)
LocalPotentialTabulationResult	q3::tabulate_local_potential_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)