File: tran_variables.h

package info (click to toggle)
openmx 3.7.6-1
  • links: PTS, VCS
  • area: main
  • in suites: jessie-kfreebsd, stretch
  • size: 325,856 kB
  • ctags: 3,575
  • sloc: ansic: 152,655; f90: 2,080; python: 876; makefile: 675; sh: 25; perl: 18
file content (183 lines) | stat: -rw-r--r-- 3,785 bytes parent folder | download
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
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183

#ifndef ___dcomplex_definition___
typedef struct { double r,i; } dcomplex;
#define ___dcomplex_definition___ 
#endif


#ifndef YOUSO10
#define YOUSO10 100
#endif

#ifndef PI
#define PI    3.1415926535897932384626
#endif


int  TRAN_output_hks; 
int  TRAN_output_TranMain;
char TRAN_hksoutfilename[YOUSO10];
char TRAN_hksfilename[2][YOUSO10];


int *TRAN_region;
int *TRAN_Original_Id; 



/* [0] for L,  [1] for R  */

int Order_Lead_Side[2];
int TRAN_grid_bound[2];

int TRAN_grid_bound_e[2];       /* not used */
double TRAN_grid_bound_diff[2]; /* not used */
int TRAN_Kspace_grid2;
int TRAN_Kspace_grid3; 
int TRAN_TKspace_grid2;
int TRAN_TKspace_grid3;
int TRAN_integration;
int TRAN_Poisson_flag;
int TRAN_FFTE_CpyNum;
int TRAN_SCF_Iter_Band;
double TRAN_Poisson_Gpara_Scaling;
 
double ScaleSize_e[2];
int SpinP_switch_e[2], atomnum_e[2], SpeciesNum_e[2], Max_FSNAN_e[2];
int TCpyCell_e[2], Matomnum_e[2], MatomnumF_e[2], MatomnumS_e[2];
int Latomnum,Ratomnum,Catomnum;
int *WhatSpecies_e[2];
int *Spe_Total_CNO_e[2];
int *Spe_Total_NO_e[2];
int *FNAN_e[2];
int **natn_e[2];
int **ncn_e[2];
int **atv_ijk_e[2];
double Grid_Origin_e[2][4];
double **Gxyz_e[2];

double *****OLP_e[2];
double *****H_e[2];
double ******DM_e[2]; 

double *dDen_Grid_e[2];
double *dVHart_Grid_e[2];

int IntNgrid1_e[2];
int Ngrid1_e[2], Ngrid2_e[2], Ngrid3_e[2];
int Num_Cells0_e[2];

double tv_e[2][4][4]; /* = Left_tv and Right_tv, merge them ! */
double gtv_e[2][4][4];

double ChemP_e[2];


double **ElectrodeDensity_Grid[2];
double *ElectrodeADensity_Grid[2];
double *ElectrodedVHart_Grid[2];
dcomplex ***VHart_Boundary[2];
dcomplex ***dDen_IntBoundary[2];

dcomplex **S00_e;
dcomplex **S01_e;
dcomplex ***H00_e;
dcomplex ***H01_e;

int NUM_e[2];


int **iLB_AN_e;  /* not used ? */



dcomplex *SCC;
dcomplex *SCL;
dcomplex *SCR;

dcomplex **HCC;
dcomplex **HCL;
dcomplex **HCR;

int NUM_c;



int tran_omega_n_scf; /* # of freq. to calculate density */
dcomplex *tran_omega_scf;
dcomplex *tran_omega_weight_scf;
int *tran_integ_method_scf; 

int tran_surfgreen_iteration_max;
double tran_surfgreen_eps; 

int tran_num_poles;


/* square path */
double tran_square_path_ene[4];
int tran_square_path_ene_fix[4]; 
int tran_square_path_div[4];
double tran_square_path_bias_expandenergy; /* for NEGF */
int tran_square_path_bias_div;    /* for NEGF */

double tran_thermalarc_path_ene[5];
int tran_thermalarc_path_ene_fix[5];
int tran_thermalarc_path_div[3];
double tran_thermalarc_path_bias_expandenergy; /* for NEGF */
int tran_thermalarc_path_bias_div;    /* for NEGF */



int tran_line_path_div;
char **tran_line_path_string; 

int    tran_transmission_on;
double tran_transmission_energyrange[3];
int    tran_transmission_energydiv;

int    tran_transmission_iv_on;
double tran_transmission_iv_energyrange[3];
int tran_transmission_iv_energydiv; 

double tran_dos_energyrange[3];
int    tran_dos_energydiv;
int    TRAN_dos_Kspace_grid2,TRAN_dos_Kspace_grid3;




dcomplex **tran_transmission;
dcomplex **tran_transmission_iv; 


int tran_bias_apply;      /* =1:NEGF  =0:no bias voltage */
double tran_biasvoltage_e[2];   /* bias voltage 0:left and 1:right */
double tran_gate_voltage;
double Tran_bias_neq_im_energy;
double Tran_bias_neq_energy_step;
double Tran_bias_neq_cutoff;
double Tran_bias_neq_lower_bound;
double Tran_bias_neq_upper_bound;
int Tran_bias_neq_num_energy_step;


/* for the contour integrals */
double *TRAN_GL_Abs,*TRAN_GL_Wgt;

/* revised by Y. Xiao for Noncollinear NEGF calculations */
double *****iHNL_e[2];

dcomplex **S00_nc_e;
dcomplex **S01_nc_e;
dcomplex **H00_nc_e;
dcomplex **H01_nc_e;

dcomplex *SCC_nc;
dcomplex *SCL_nc;
dcomplex *SCR_nc;
dcomplex *HCC_nc;
dcomplex *HCL_nc;
dcomplex *HCR_nc;
/* until here by Y. Xiao for Noncollinear NEGF calculations */