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SIRIUS 7.5.0
Electronic structure library and applications
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Total energy terms. More...
Go to the source code of this file.
Namespaces | |
| module | sirius |
| Namespace of the SIRIUS library. | |
Functions | |
| double | sirius::ewald_energy (const Simulation_context &ctx, const fft::Gvec &gvec, const Unit_cell &unit_cell) |
| Compute the ion-ion electrostatic energy using Ewald method. More... | |
| double | sirius::energy_vxc (Density const &density, Potential const &potential) |
| Returns exchange correlation potential. More... | |
| double | sirius::energy_exc (Density const &density, Potential const &potential) |
| Returns exchange correlation energy. More... | |
| double | sirius::energy_vha (Potential const &potential) |
| Returns Hatree potential. More... | |
| double | sirius::energy_bxc (const Density &density, const Potential &potential) |
| TODO doc. More... | |
| double | sirius::energy_enuc (Simulation_context const &ctx, Potential const &potential) |
| Return nucleus energy in the electrostatic field. More... | |
| double | sirius::energy_vloc (Density const &density, Potential const &potential) |
| TODO doc. More... | |
| double | sirius::core_eval_sum (Unit_cell const &unit_cell) |
| Return eigen-value sum of core states. More... | |
| double | sirius::eval_sum (Unit_cell const &unit_cell, K_point_set const &kset) |
| TODO doc. More... | |
| double | sirius::energy_veff (Density const &density, Potential const &potential) |
| TODO doc. More... | |
| double | sirius::energy_kin (Simulation_context const &ctx, K_point_set const &kset, Density const &density, Potential const &potential) |
| Return kinetic energy. More... | |
| double | sirius::ks_energy (Simulation_context const &ctx, const std::map< std::string, double > &energies) |
| double | sirius::ks_energy (Simulation_context const &ctx, K_point_set const &kset, Density const &density, Potential const &potential, double ewald_energy) |
| double | sirius::total_energy (Simulation_context const &ctx, K_point_set const &kset, Density const &density, Potential const &potential, double ewald_energy) |
| Total energy of the electronic subsystem. More... | |
| std::map< std::string, double > | sirius::total_energy_components (Simulation_context const &ctx, const K_point_set &kset, Density const &density, Potential const &potential, double ewald_energy) |
| double | sirius::hubbard_energy (Density const &density) |
| double | sirius::one_electron_energy (Density const &density, Potential const &potential) |
| double | sirius::one_electron_energy_hubbard (Density const &density, Potential const &potential) |
| double | sirius::energy_potential (Density const &density, Potential const &potential) |
Total energy terms.
Definition in file energy.cpp.
1.9.3