#include <init.hpp>
Inheritance diagram for q3::KohnShamEnergies:
Public Member Functions | |
| Real | total () const override |
| Return the total energy as the sum of all component fields. | |
| Public Member Functions inherited from q3::SCFEnergies | |
| virtual | ~SCFEnergies ()=default |
Public Attributes | |
| Real | band_energy = 0.0 |
| Real | double_counting_correction = 0.0 |
| Real | exchange_correlation_energy = 0.0 |
| Real | exchange_correlation_potential_energy = 0.0 |
| Real | hartree_energy = 0.0 |
Detailed Description
Kohn-Sham energy components in Rydberg.
Adds the standard DFT energy terms that arise from solving the Kohn-Sham equations: band energy (sum of eigenvalues), double-counting correction, Hartree energy, and exchange-correlation energy.
Member Function Documentation
◆ total()
|
inlineoverridevirtual |
Return the total energy as the sum of all component fields.
Implements q3::SCFEnergies.
Reimplemented in q3::PlanewaveKohnShamEnergies, and q3::NormConservingPlanewaveKohnShamEnergies.
Definition at line 21 of file init.hpp.
References band_energy, double_counting_correction, exchange_correlation_energy, and hartree_energy.
Referenced by q3::KohnShamSCFIterator::log_iteration_energy(), q3::KohnShamSCFIterator::report_convergence(), q3::KohnShamSCFIterator::report_iteration(), q3::PlanewaveKohnShamEnergies::total(), and q3::KohnShamSCFIterator::total_energy().
Member Data Documentation
◆ band_energy
| Real q3::KohnShamEnergies::band_energy = 0.0 |
Definition at line 15 of file init.hpp.
Referenced by q3::PlanewaveKohnShamSCFIterator::compute_energy_components(), q3::PlanewaveKohnShamSCFReporter::report_first_iteration(), q3::set_energy_records(), and total().
◆ double_counting_correction
| Real q3::KohnShamEnergies::double_counting_correction = 0.0 |
Definition at line 16 of file init.hpp.
Referenced by q3::KohnShamSCFIterator::perform_iteration(), q3::PlanewaveKohnShamSCFReporter::report_first_iteration(), q3::set_energy_records(), and total().
◆ exchange_correlation_energy
| Real q3::KohnShamEnergies::exchange_correlation_energy = 0.0 |
Definition at line 18 of file init.hpp.
Referenced by q3::ExchangeCorrelationStressTensorCalculator::compute(), q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density(), q3::PlanewaveKohnShamSCFReporter::report_first_iteration(), q3::set_energy_records(), and total().
◆ exchange_correlation_potential_energy
| Real q3::KohnShamEnergies::exchange_correlation_potential_energy = 0.0 |
Definition at line 19 of file init.hpp.
Referenced by q3::ExchangeCorrelationStressTensorCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().
◆ hartree_energy
| Real q3::KohnShamEnergies::hartree_energy = 0.0 |
The documentation for this struct was generated from the following file:
- src/layer_4_computation/state/internal/energies/kohn_sham/init.hpp
