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Atomic-orbital Based Ab-initio Computation at UStc
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esolver_dm2rho.h
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1#ifndef ESOLVER_DM2RHO_H
2#define ESOLVER_DM2RHO_H
3
5
6#include <memory>
7
8namespace ModuleESolver
9{
10
11template <typename TK, typename TR>
12class ESolver_DM2rho : public ESolver_KS_LCAO<TK, TR>
13{
14 public:
17
18 void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
19
20 void after_all_runners(UnitCell& ucell) override;
21
22 void runner(UnitCell& ucell, const int istep) override;
23};
24} // namespace ModuleESolver
25#endif
Definition esolver_dm2rho.h:13
void after_all_runners(UnitCell &ucell) override
perform post processing calculations
Definition esolver_dm2rho.cpp:87
void runner(UnitCell &ucell, const int istep) override
run energy solver
Definition esolver_dm2rho.cpp:41
void before_all_runners(UnitCell &ucell, const Input_para &inp) override
Initialize of the first-principels energy solver.
Definition esolver_dm2rho.cpp:30
ESolver_DM2rho()
Definition esolver_dm2rho.cpp:18
~ESolver_DM2rho()
Definition esolver_dm2rho.cpp:25
Definition esolver_ks_lcao.h:50
Definition unitcell.h:16
plane wave basis
Definition opt_test_tools.cpp:93
Definition input_parameter.h:12