validation.hpp File Reference

#include <cmath>
#include <vector>
#include "layer_0_core/math/integration/simpson.hpp"
#include "layer_3_representation/pseudopotential/paw/init.hpp"

Go to the source code of this file.

Namespaces
namespace	q3
namespace	q3::paw_validation

Functions
Real	q3::paw_validation::integrated_all_electron_core_charge (const PawPseudopotential &pseudopotential)
bool	q3::paw_validation::is_allowed_augmentation_channel (int angular_momentum_1, int angular_momentum_2, int total_angular_momentum)
Real	q3::paw_validation::nuclear_charge_from_all_electron_potential (const PawPseudopotential &pseudopotential)
Real	q3::paw_validation::worst_augmentation_charge_deviation (const PawPseudopotential &pseudopotential)
Real	q3::paw_validation::worst_multipole_moment_deviation (const PawPseudopotential &pseudopotential)
Real	q3::paw_validation::worst_projector_duality_deviation (const PawPseudopotential &pseudopotential)