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Atomic-orbital Based Ab-initio Computation at UStc
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deltaspin_pw.h
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1#ifndef DELTASPIN_PW_H
2#define DELTASPIN_PW_H
3
4
5class Charge_Mixing;
6struct Input_para;
7
8namespace pw
9{
10
23bool run_deltaspin_lambda_loop(const int iter,
24 const double drho,
25 const Input_para& inp);
26
39void check_deltaspin_oscillation(const int iter,
40 const double drho,
41 Charge_Mixing* p_chgmix,
42 const Input_para& inp);
43
44}
45
46#endif
Definition charge_mixing.h:9
Definition deltaspin_pw.cpp:7
bool run_deltaspin_lambda_loop(const int iter, const double drho, const Input_para &inp)
Run the inner lambda loop for DeltaSpin method to constrain atomic magnetic moments.
Definition deltaspin_pw.cpp:9
void check_deltaspin_oscillation(const int iter, const double drho, Charge_Mixing *p_chgmix, const Input_para &inp)
Check if SCF oscillation occurs for DeltaSpin method.
Definition deltaspin_pw.cpp:44
Definition input_parameter.h:12