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Atomic-orbital Based Ab-initio Computation at UStc
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lattice_change_methods.h
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1#ifndef LATTICE_CHANGE_METHODS_H
2#define LATTICE_CHANGE_METHODS_H
3
5#include "lattice_change_cg.h"
6
8{
9 public:
11
13
14 void allocate(void);
15
16 void cal_lattice_change(const int &istep,
17 const int &stress_step,
18 const ModuleBase::matrix &stress,
19 const double &etot,
20 UnitCell &ucell);
21
22 bool get_converged(void) const
23 {
25 }
26
27 double get_ediff(void) const
28 {
30 }
31
32 double get_largest_grad(void) const
33 {
35 }
36
37 private:
39};
40#endif
Definition lattice_change_cg.h:7
Definition lattice_change_methods.h:8
bool get_converged(void) const
Definition lattice_change_methods.h:22
void allocate(void)
Definition lattice_change_methods.cpp:12
void cal_lattice_change(const int &istep, const int &stress_step, const ModuleBase::matrix &stress, const double &etot, UnitCell &ucell)
Definition lattice_change_methods.cpp:20
~Lattice_Change_Methods()
Definition lattice_change_methods.cpp:8
Lattice_Change_CG lccg
Definition lattice_change_methods.h:38
double get_largest_grad(void) const
Definition lattice_change_methods.h:32
double get_ediff(void) const
Definition lattice_change_methods.h:27
Lattice_Change_Methods()
Definition lattice_change_methods.cpp:5
Definition matrix.h:19
Definition unitcell.h:16
bool converged
Definition lattice_change_basic.cpp:9
double ediff
Definition lattice_change_basic.cpp:15
double largest_grad
Definition lattice_change_basic.cpp:10