atomic_orbital_builder.hpp File Reference

#include <cmath>
#include <complex>
#include <string>
#include <vector>
#include "layer_0_core/math/interpolation/lagrange.hpp"
#include "layer_0_core/math/phase_factor.hpp"
#include "layer_0_core/math/spherical/harmonics.hpp"
#include "layer_0_core/types/init.hpp"
#include "layer_1_structure/crystal/crystal.hpp"
#include "layer_1_structure/reciprocal_space/kpoints_grid.hpp"
#include "layer_3_representation/basis/planewave/init.hpp"
#include "layer_3_representation/pseudopotential/set.hpp"

Go to the source code of this file.

Classes
struct	q3::AtomicOrbitalLabel
	Identifies one atomic orbital in the ordering produced by build_atomic_orbitals_g_space(). More...

Namespaces
namespace	q3

Functions
void	q3::build_atomic_orbitals_g_space (int kpoint_index, int number_of_plane_waves, const std::vector< int > &g_vector_indices, const Crystal &crystal_structure, const KPointsGrid &kpoint_grid, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set, const std::vector< std::vector< std::vector< Real > > > &atomic_wavefunction_table, Real q_spacing, int number_of_q_points, std::vector< std::vector< Complex > > &orbitals)
int	q3::count_atomic_orbitals (const Crystal &crystal_structure, const PseudopotentialSet &pseudopotential_set)
std::vector< AtomicOrbitalLabel >	q3::enumerate_atomic_orbitals (const Crystal &crystal_structure, const PseudopotentialSet &pseudopotential_set)