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
184
185
186
187
188
189
|
/* Produce output in the style of
* https://www.andrew.cmu.edu/user/feenstra/wavetrans/
*
* (c) 2020 MJ Rutter
*/
#include<stdio.h>
#include<stdlib.h>
#include<unistd.h>
#include<string.h>
#include "c2xsf.h"
static int gcmp(const void *a, const void *b){
struct gcoeff { double g2; int gpt[3]; double psi_r; double psi_i;} *x,*y;
x=(struct gcoeff*)a;
y=(struct gcoeff*)b;
if (x->g2>y->g2) return 1;
if (x->g2<y->g2) return -1;
return 0;
}
void gcoeff_write(double *psi, int *pwgrid, int nplwv, int fft[3],
int gamma, int goff[3],
struct unit_cell *c, struct contents *m, struct kpts *kp,
int ikpt, int isppol, int nb,
double *eval, double occ, struct es *e){
int i,j,ii,nkpt,nspins,gpt[3],gpt2[3],sort,okay;
FILE *outfile;
double *kpt,gvec[3];
char *order,required_order[5];
static int firstcall=1;
struct gcoeff { double g2; int gpt[3]; double psi_r; double psi_i;} *band;
kpt=kp->kpts[ikpt].frac;
outfile=dict_get(m->dict,"out_file_handle");
sort=0;
if (dict_get(m->dict,"gcoeff_sort")) sort=1;
if (!outfile) error_exit("No output file in gcoeff_write");
if (firstcall==1){ /* write header */
firstcall=0;
/* count spins */
nspins=0;
for(i=0;i<e->nspins;i++)
if (inrange(i,e->spin_range)) nspins++;
/* Count kpoints */
nkpt=0;
for(i=0;i<kp->n;i++)
if (inrange(i+1,e->kpt_range)) nkpt++;
/* Check input will be in correct order */
if ((order=dict_get(m->dict,"band_read_order"))){
required_order[0]=0;
if (nspins>1)
strcat(required_order,"s");
if (nkpt>1)
strcat(required_order,"k");
strcat(required_order,"b");
okay=1;
for(i=0;i<strlen(required_order)-1;i++){
if (strchr(order,required_order[i])==NULL) okay=0;
for(j=i+1;j<strlen(required_order);j++){
if(strchr(order,required_order[i])>strchr(order,required_order[j]))
okay=0;
}
}
if (!okay){
fprintf(stderr,"Need input in order %s, have %s, exiting\n",
required_order,order);
exit(1);
}
}
fprintf(outfile," %d\n",nspins);
fprintf(outfile," %6d\n",nkpt);
fprintf(outfile," %6d",e->nbands);
if (e->cut_off){
fprintf(outfile," %14.8f",e->cut_off);
if (e->e_fermi)
fprintf(outfile," %14.8f",*(e->e_fermi));
}
fprintf(outfile,"\n");
for(i=0;i<3;i++)
fprintf(outfile,"%14.8f %14.8f %14.8f\n",c->basis[i][0],
c->basis[i][1],c->basis[i][2]);
for(i=0;i<3;i++)
fprintf(outfile,"%14.8f %14.8f %14.8f\n",2*M_PI*c->recip[i][0],
2*M_PI*c->recip[i][1],2*M_PI*c->recip[i][2]);
}
if (nb==1)
fprintf(outfile,"%14.8f %14.8f %14.8f\n",kpt[0],kpt[1],kpt[2]);
/* Need to count nplwv carefully if expanding gamma storage */
if (gamma==0)
fprintf(outfile," %4d %6d\n",nb,nplwv);
else{
ii=nplwv;
for(i=0;i<nplwv;i++){
for(j=0;j<3;j++){
gpt[j]=fft[j]-pwgrid[3*i+j]-goff[j];;
if (gpt[j]>fft[j]/2) gpt[j]-=fft[j];
gpt2[j]=pwgrid[3*i+j];
if (gpt2[j]>fft[j]/2) gpt2[j]-=fft[j];
}
if ((gpt[0]==gpt2[0])&&(gpt[1]==gpt2[1])&&(gpt[2]==gpt2[2])) continue;
ii++;
}
fprintf(outfile," %4d %6d\n",nb,ii);
}
fprintf(outfile,"( %8g , %8g ) %8g\n",eval[0],eval[1],occ);
if (!sort){
for(i=0;i<nplwv;i++){
for(j=0;j<3;j++){
gpt[j]=pwgrid[3*i+j];
if (gpt[j]>fft[j]/2) gpt[j]-=fft[j];
}
fprintf(outfile,"%6d %6d %6d ( % .6e , % .6e )\n",gpt[0],
gpt[1],gpt[2],psi[2*i],psi[2*i+1]);
if (gamma){
for(j=0;j<3;j++){
gpt2[j]=fft[j]-pwgrid[3*i+j]-goff[j];
if (gpt2[j]>fft[j]/2) gpt2[j]-=fft[j];
}
if (!((gpt[0]==gpt2[0])&&(gpt[1]==gpt2[1])&&(gpt[2]==gpt2[2])))
fprintf(outfile,"%6d %6d %6d ( % .6e , % .6e )\n",gpt2[0],
gpt2[1],gpt2[2],psi[2*i],-psi[2*i+1]);
}
}
}
else{
band=malloc(nplwv*sizeof(struct gcoeff));
if (!band) error_exit("malloc error for band in gcoeff_write");
for(i=0;i<nplwv;i++){
for(j=0;j<3;j++){
gpt[j]=pwgrid[3*i+j];
if (gpt[j]>fft[j]/2) gpt[j]-=fft[j];
}
for(j=0;j<3;j++)
gvec[j]=(gpt[0]+kpt[0])*c->recip[0][j]+
(gpt[1]+kpt[1])*c->recip[1][j]+
(gpt[2]+kpt[2])*c->recip[2][j];
band[i].g2=vmod2(gvec);
for(j=0;j<3;j++)
band[i].gpt[j]=gpt[j];
band[i].psi_r=psi[2*i];
band[i].psi_i=psi[2*i+1];
}
if (gamma){
band=realloc(band,2*nplwv*sizeof(struct gcoeff));
if (!band) error_exit("realloc error for band in gcoeff_write");
ii=nplwv;
for(i=0;i<nplwv;i++){
for(j=0;j<3;j++){
gpt[j]=fft[j]-pwgrid[3*i+j]-goff[j];;
if (gpt[j]>fft[j]/2) gpt[j]-=fft[j];
gpt2[j]=pwgrid[3*i+j];
if (gpt2[j]>fft[j]/2) gpt2[j]-=fft[j];
}
if ((gpt[0]==gpt2[0])&&(gpt[1]==gpt2[1])&&(gpt[2]==gpt2[2])) continue;
for(j=0;j<3;j++)
gvec[j]=(gpt[0]+kpt[0])*c->recip[0][j]+
(gpt[1]+kpt[1])*c->recip[1][j]+
(gpt[2]+kpt[2])*c->recip[2][j];
band[ii].g2=vmod2(gvec);
for(j=0;j<3;j++)
band[ii].gpt[j]=gpt[j];
band[ii].psi_r=psi[2*i];
band[ii].psi_i=psi[2*i+1];
ii++;
}
nplwv=ii;
}
qsort(band,nplwv,sizeof(struct gcoeff),gcmp);
for(i=0;i<nplwv;i++)
fprintf(outfile,"%6d %6d %6d ( % .6e , % .6e )\n",band[i].gpt[0],
band[i].gpt[1],band[i].gpt[2],band[i].psi_r,band[i].psi_i);
free(band);
}
}
|
