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Atomic-orbital Based Ab-initio Computation at UStc
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elecstate_tools.h
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1#ifndef ELECSTATE_TOOLS_H
2#define ELECSTATE_TOOLS_H
3#include "elecstate.h"
5
6namespace elecstate
7{
8void calEBand(const ModuleBase::matrix& ekb, const ModuleBase::matrix& wg, fenergy& f_en);
9
12 const K_Vectors* klist,
13 efermi& eferm,
14 fenergy& f_en,
15 std::vector<double>& nelec_spin,
16 const bool skip_weights);
17
18void fixed_weights(const std::vector<double>& ocp_kb,
19 const int& nbands,
20 const double& nelec,
21 const K_Vectors* klist,
23 bool& skip_weights);
24} // namespace elecstate
25
26#endif
Definition klist.h:13
Definition matrix.h:19
Definition elecstate_fp_energy_test.cpp:21
Definition cal_dm.h:10
void calEBand(const ModuleBase::matrix &ekb, const ModuleBase::matrix &wg, fenergy &f_en)
Definition elecstate_tools.cpp:5
void fixed_weights(const std::vector< double > &ocp_kb, const int &nbands, const double &nelec, const K_Vectors *klist, ModuleBase::matrix &wg, bool &skip_weights)
Definition elecstate_tools.cpp:141
void calculate_weights(const ModuleBase::matrix &ekb, ModuleBase::matrix &wg, const K_Vectors *klist, efermi &eferm, fenergy &f_en, std::vector< double > &nelec_spin, const bool skip_weights=false)
Definition elecstate_tools.cpp:29