sirius::Energy Class Reference

Kohn-Sham energy. More...

#include <adaptor.hpp>

Inherits nlcglib::EnergyBase.

Public Member Functions
	Energy (K_point_set &kset, Density &density, Potential &potential)
int	nelectrons () override
int	occupancy () override
void	compute () override
double	get_total_energy () override
std::map< std::string, double >	get_energy_components () override
std::shared_ptr< nlcglib::MatrixBaseZ >	get_hphi (nlcglib::memory_type) override
std::shared_ptr< nlcglib::MatrixBaseZ >	get_sphi (nlcglib::memory_type) override
std::shared_ptr< nlcglib::MatrixBaseZ >	get_C (nlcglib::memory_type) override
std::shared_ptr< nlcglib::VectorBaseZ >	get_fn () override
void	set_fn (const std::vector< std::pair< int, int > > &keys, const std::vector< std::vector< double > > &fn) override
std::shared_ptr< nlcglib::VectorBaseZ >	get_ek () override
std::shared_ptr< nlcglib::VectorBaseZ >	get_gkvec_ekin () override
std::shared_ptr< nlcglib::ScalarBaseZ >	get_kpoint_weights () override
void	set_chemical_potential (double) override
double	get_chemical_potential () override
void	print_info () const override

Private Attributes
K_point_set &	kset_
Density &	density_
Potential &	potential_
std::vector< std::shared_ptr< wf::Wave_functions< double > > >	hphis_
	H*psi. More...
std::vector< std::shared_ptr< wf::Wave_functions< double > > >	sphis_
	S*spi. More...
std::vector< wf::Wave_functions< double > * >	cphis_
	original wfct More...
double	etot_ {std::nan("1")}
std::map< std::string, double >	energy_components_

Detailed Description

Kohn-Sham energy.

Definition at line 191 of file adaptor.hpp.

Member Data Documentation

kset_

K_point_set& sirius::Energy::kset_

private

Definition at line 213 of file adaptor.hpp.

density_

Density& sirius::Energy::density_

private

Definition at line 214 of file adaptor.hpp.

potential_

Potential& sirius::Energy::potential_

private

Definition at line 215 of file adaptor.hpp.

hphis_

std::vector<std::shared_ptr<wf::Wave_functions<double> > > sirius::Energy::hphis_

private

H*psi.

Definition at line 217 of file adaptor.hpp.

sphis_

std::vector<std::shared_ptr<wf::Wave_functions<double> > > sirius::Energy::sphis_

private

S*spi.

Definition at line 219 of file adaptor.hpp.

cphis_

std::vector<wf::Wave_functions<double>*> sirius::Energy::cphis_

private

original wfct

Definition at line 221 of file adaptor.hpp.

etot_

double sirius::Energy::etot_ {std::nan("1")}

private

Definition at line 222 of file adaptor.hpp.

energy_components_

std::map<std::string, double> sirius::Energy::energy_components_

private

Definition at line 223 of file adaptor.hpp.

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The documentation for this class was generated from the following file:

• adaptor.hpp