hubbard.hpp File Reference

#include <cctype>
#include <complex>
#include <stdexcept>
#include <string>
#include <vector>
#include "layer_0_core/math/linear_algebra/blas.hpp"
#include "layer_0_core/math/tolerances.hpp"
#include "layer_0_core/types/init.hpp"
#include "layer_0_core/types/matrix.hpp"
#include "layer_1_structure/crystal/crystal.hpp"
#include "layer_3_representation/basis/planewave/init.hpp"
#include "layer_3_representation/basis/planewave/pseudopotential/ultrasoft/init.hpp"
#include "layer_3_representation/pseudopotential/planewave/internal/atomic_orbital_builder.hpp"

Go to the source code of this file.

Classes
struct	q3::HubbardEnergyAndPotential
	Result of the Dudarev energy/potential formula for one manifold, one spin channel. More...
struct	q3::HubbardManifold
struct	q3::HubbardSpecification
	One user-specified Hubbard-active shell (input.hubbard[i]). More...
struct	q3::HubbardStartingEigenvalue

Namespaces
namespace	q3

Functions
Real	q3::accumulate_hubbard_force_gradient (int number_of_bands, int manifold_size, const Matrix< Complex > &overlaps, const Matrix< Complex > &direction_derivative_overlaps, const std::vector< Real > &band_occupations, Real kpoint_weight, const std::vector< Complex > &d_matrix)
void	q3::accumulate_hubbard_occupation_matrix (int number_of_bands, int manifold_size, const Matrix< Complex > &overlaps, const std::vector< Real > &band_occupations, Real kpoint_weight, std::vector< Complex > &occupation_matrix)
HubbardEnergyAndPotential	q3::compute_hubbard_energy_and_potential (int manifold_size, Real u_rydberg, const std::vector< Complex > &occupation_matrix)
void	q3::compute_hubbard_projector_overlaps (int number_of_plane_waves, int total_hubbard_orbitals, int number_of_bands, const Complex *packed_orbitals, const Complex *band_functions, std::vector< Complex > &overlaps)
void	q3::convert_gamma_only_projector_overlaps_to_full_sphere (int number_of_plane_waves, int total_hubbard_orbitals, int number_of_bands, const Complex *packed_orbitals, const Complex *band_functions, int g_zero_index, bool band_functions_carry_g_component, std::vector< Complex > &overlaps)
int	q3::find_g_zero_plane_wave_index (const PlanewaveBasis &planewave_basis, const std::vector< int > &plane_wave_indices, int number_of_plane_waves)
Complex	q3::gamma_only_full_sphere_overlap (Complex half_sphere_sum, Real g_zero_product)
Real	q3::hubbard_augmentation_overlap (const UltrasoftPlanewaveBasis &ultrasoft_basis, const NormConservingPlanewaveBasis &pseudopotential_basis, int species_index, int channel_row, int channel_column)
HubbardStartingEigenvalue	q3::make_hubbard_starting_eigenvalue (const std::string &species_symbol, int one_based_eigenvalue_index, int one_based_spin_index, Real target_occupation, const std::string &context)
std::vector< HubbardManifold >	q3::resolve_hubbard_manifolds (const Crystal &crystal_structure, const std::vector< AtomicOrbitalLabel > &orbital_labels, const std::vector< HubbardSpecification > &specifications)
bool	q3::shell_specification_matches (const std::string &specification, const AtomicOrbitalLabel &label)