forked from abacusmodeling/abacus-develop
-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy pathesolver.cpp
More file actions
102 lines (95 loc) · 2.56 KB
/
esolver.cpp
File metadata and controls
102 lines (95 loc) · 2.56 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
#include "esolver.h"
#include "esolver_ks_pw.h"
#include "esolver_sdft_pw.h"
#ifdef __LCAO
#include "esolver_ks_lcao.h"
#include "esolver_ks_lcao_tddft.h"
#endif
#include "esolver_of.h"
#include "esolver_lj.h"
#include "esolver_dp.h"
#include "module_md/MD_parameters.h"
namespace ModuleESolver
{
void ESolver::printname()
{
std::cout << classname << std::endl;
}
string determine_type()
{
string esolver_type;
if (GlobalV::BASIS_TYPE == "pw")
{
if (GlobalV::CALCULATION.substr(0, 3) == "sto")
esolver_type = "sdft_pw";
else
esolver_type = "ksdft_pw";
}
#ifdef __LCAO
else if (GlobalV::BASIS_TYPE == "lcao_in_pw")
{
if (GlobalV::CALCULATION.substr(0, 3) == "sto")
esolver_type = "sdft_pw";
else
esolver_type = "ksdft_pw";
}
else if (GlobalV::BASIS_TYPE == "lcao")
{
esolver_type = "ksdft_lcao";
if (INPUT.tddft == 1)
esolver_type = "ksdft_lcao_tddft";
}
#endif
if(INPUT.mdp.md_ensolver == "LJ")
{
esolver_type = "lj_pot";
}
if(INPUT.mdp.md_ensolver == "DP")
{
esolver_type = "dp_pot";
}
GlobalV::ofs_running << " The esolver type has been set to : " << esolver_type << std::endl;
return esolver_type;
}
//Some API to operate E_Solver
void init_esolver(ESolver*& p_esolver)
{
//determine type of esolver based on INPUT information
string esolver_type = determine_type();
//initialize the corresponding Esolver child class
if (esolver_type == "ksdft_pw")
{
p_esolver = new ESolver_KS_PW();
}
#ifdef __LCAO
else if (esolver_type == "ksdft_lcao")
{
p_esolver = new ESolver_KS_LCAO();
}
else if (esolver_type == "ksdft_lcao_tddft")
{
p_esolver = new ESolver_KS_LCAO_TDDFT();
}
#endif
else if (esolver_type == "sdft_pw")
{
p_esolver = new ESolver_SDFT_PW();
}
// else if(esolver_type == "ofdft")
// {
// p_esolver = new OFDFT();
// }
else if (esolver_type == "lj_pot")
{
p_esolver = new ESolver_LJ();
}
else if (esolver_type == "dp_pot")
{
p_esolver = new ESolver_DP();
}
}
void clean_esolver(ESolver*& pesolver)
{
delete pesolver;
}
}