#include <chrono>#include <string>#include <utility>#include "io/logger.hpp"#include "layer_0_core/types/init.hpp"#include "layer_0_core/types/matrix.hpp"#include "layer_1_structure/crystal/crystal.hpp"#include "layer_1_structure/reciprocal_space/kpoints_grid.hpp"#include "layer_1_structure/symmetry/symmetry.hpp"#include "layer_3_representation/basis/planewave/init.hpp"#include "layer_3_representation/quantum_system/kohn_sham/planewave/norm_conserving/init.hpp"#include "layer_4_computation/effective_potential/internal/dispersion/factory.hpp"#include "layer_4_computation/state/kohn_sham/planewave/norm_conserving/init.hpp"#include "layer_5_properties/stress_tensor/planewave/contributions.hpp"#include "layer_5_properties/stress_tensor/planewave/internal/ewald.hpp"#include "layer_5_properties/stress_tensor/planewave/internal/hartree.hpp"#include "layer_5_properties/stress_tensor/planewave/internal/kinetic.hpp"#include "layer_5_properties/stress_tensor/planewave/pseudopotential/init.hpp"Go to the source code of this file.
Namespaces | |
| namespace | q3 |
Functions | |
| static StressTensorTotal | q3::assemble_total_stress_and_log (bool has_ultrasoft, bool has_dispersion, bool has_hubbard, StressTensorContributions &contributions) |
| std::pair< StressTensorTotal, StressTensorContributions > | q3::compute_stress (const NormConservingPlanewaveKohnShamSCFState &scf_state, const std::string &nonlocal_stress_derivative_method="analytical", const std::string &dispersion_correction="none", bool disable_symmetry=false) |
| static void | q3::merge_augmentation_into_nonlocal (bool has_ultrasoft, StressTensorContributions &contributions) |
| Merge US-PP augmentation stress into nonlocal contribution (zero for norm-conserving). | |
| static void | q3::symmetrize_stress_contributions (const Crystal &crystal_structure, StressTensorContributions &contributions) |
| Apply crystal symmetry operations to all stress tensor contributions. | |
1.9.8