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
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
|
/* Produce output in the style of
* a VASP WAVECAR file
*
* Need to add re-indexing if it is to work with input from other codes
*
* (c) MJR 2/2020
*/
#include<stdio.h>
#include<stdlib.h>
#include<unistd.h>
#include "c2xsf.h"
int vasp_grid_fill(int *pwgrid, double recip[3][3], double kpt[3],
double ecut, double g2cut, int fft[3], int nplwv,
int gamma);
double g2max(double recip[3][3], int *pwgrid, int nplwv, int fft[3],
double *kpt);
void wavecar_write(double *psi, int *pwgrid, int nplwv_in, 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,nkpt,old_reclen,tmp,max_nplwv,*map,sizeofcomplex,trivial_map,hit;
int map_inv[3];
long fposn;
FILE *outfile;
double *kpt,c_double[2];
float *psi_float,c_float[2];
double junk,version,one,g2cut;
static int firstcall=1,reclen=0,*remap=NULL,nplwv;
kpt=kp->kpts[ikpt].frac;
outfile=dict_get(m->dict,"out_file_handle");
if (!outfile) error_exit("No output file in wavecar_write");
if (isppol==-1) error_exit("Cannot write wavecar with spinor");
one=1;
g2cut=0;
sizeofcomplex=8;
if (flags&HIPREC) sizeofcomplex=16;
if (firstcall==1){ /* write header */
firstcall=0;
/* Count kpoints */
nkpt=0;
for(i=0;i<kp->n;i++)
if (inrange(i+1,e->kpt_range)) nkpt++;
nplwv=nplwv_in;
if (gamma){
if (e->cut_off==0)
g2cut=g2max(c->recip,pwgrid,nplwv_in,fft,kpt);
nplwv=vasp_grid_fill(NULL,c->recip,kpt,e->cut_off,g2cut,fft,0,0);
}
if (nkpt==1)
max_nplwv=nplwv;
else
max_nplwv=e->max_nplwv;
if (max_nplwv==0)
error_exit("WAVECAR output not possible as maximal nplwv not known");
if (!e->eval)
error_exit("WAVECAR output not possible as evals not read");
reclen=((max_nplwv+1)/2)*16;
if (flags&HIPREC) reclen=max_nplwv*16;
old_reclen=((3*e->nbands+1)/2)*16+32;
if (old_reclen<=reclen)
version=45200;
else{
if (flags&ALT_OUT){
version=45200;
reclen=old_reclen; /* As old_reclen>reclen */
}
else
version=53300;
}
if (flags&HIPREC) version+=10;
junk=reclen; /* Assume single prec */
fwrite(&junk,8,1,outfile);
junk=e->nspins;
fwrite(&junk,8,1,outfile);
fwrite(&version,8,1,outfile);
/* end first record */
fseek(outfile,reclen,SEEK_SET);
junk=kp->n;
fwrite(&junk,8,1,outfile);
junk=e->nbands;
fwrite(&junk,8,1,outfile);
junk=e->cut_off;
fwrite(&junk,8,1,outfile);
fwrite(c->basis,8,9,outfile);
if (e->e_fermi)
junk=*(e->e_fermi);
else{
junk=0;
fprintf(stderr,"Warning: Fermi energy unknown. Written as zero\n");
}
fwrite(&junk,8,1,outfile);
/* end second record */
fseek(outfile,2*reclen,SEEK_SET);
}
if (nb==1){
/* Do we need to remap? */
if (remap) free(remap);
remap=NULL;
if (e->cut_off==0)
g2cut=g2max(c->recip,pwgrid,nplwv_in,fft,kpt);
nplwv=nplwv_in;
if (gamma){
nplwv=vasp_grid_fill(NULL,c->recip,kpt,e->cut_off,g2cut,fft,0,0);
if (debug) fprintf(stderr,
"Expanding Gamma point from %d to %d plane waves\n",
nplwv_in,nplwv);
}
remap=malloc(nplwv*sizeof(int));
map=malloc(3*nplwv*sizeof(int));
if (!map) error_exit("Malloc error for map");
if (!remap) error_exit("Malloc error for remap");
vasp_grid_fill(map,c->recip,kpt,e->cut_off,g2cut,fft,nplwv,0);
trivial_map=1;
for(i=0;i<nplwv;i++){
if((i<nplwv_in)&&(map[3*i]==pwgrid[3*i])&&(map[3*i+1]==pwgrid[3*i+1])
&&(map[3*i+2]==pwgrid[3*i+2])) remap[i]=i;
else{
trivial_map=0;
hit=0;
for(j=0;j<nplwv_in;j++){
if((map[3*i]==pwgrid[3*j])&&(map[3*i+1]==pwgrid[3*j+1])
&&(map[3*i+2]==pwgrid[3*j+2])){
remap[i]=j;
hit=1;
break;
}
}
if (hit==0){
if (gamma){
for(j=0;j<3;j++)
map_inv[j]=fft[j]-map[3*i+j]-goff[j];
for(j=0;j<3;j++)
if (map_inv[j]==fft[j]) map_inv[j]=0;
for(j=0;j<nplwv_in;j++){
if((map_inv[0]==pwgrid[3*j])&&(map_inv[1]==pwgrid[3*j+1])
&&(map_inv[2]==pwgrid[3*j+2])){
remap[i]=-j;
hit=1;
break;
}
}
}
if (hit==0){
fprintf(stderr,"Failed to find reverse mapping for %d %d %d\n",
map[3*i],map[3*i+1],map[3*i+2]);
if (gamma)
fprintf(stderr,"Also tried %d %d %d\n",map_inv[0],map_inv[1],
map_inv[2]);
exit(1);
}
}
}
}
free(map);
if (trivial_map){
free(remap);
remap=NULL;
}
junk=nplwv;
fwrite(&junk,8,1,outfile);
fwrite(kp->kpts[ikpt].frac,8,3,outfile);
tmp=(ikpt*e->nbspins+isppol)*e->nbands;
junk=0;
for(j=0;j<e->nbands;j++){
fwrite(e->eval+tmp+j,8,1,outfile);
fwrite(&junk,8,1,outfile); /* Imaginary part of energy?! */
if (e->occ)
fwrite(e->occ+tmp+j,8,1,outfile);
else
fwrite(&one,8,1,outfile);
}
}
fposn=ftell(outfile);
tmp=fposn%reclen;
if (tmp){
fposn=(fposn/reclen+1)*reclen;
fseek(outfile,fposn,SEEK_SET);
}
if ((flags&HIPREC)==0){
psi_float=malloc(2*nplwv_in*sizeof(float));
if(!psi_float) error_exit("Malloc error for psi_float in wavecar_write");
for(i=0;i<2*nplwv_in;i++) psi_float[i]=psi[i];
if (remap==NULL)
fwrite(psi_float,4,2*nplwv,outfile);
else
for(i=0;i<nplwv;i++){
if (remap[i]>=0)
fwrite(psi_float+2*remap[i],4,2,outfile);
else{
c_float[0]=*(psi_float-2*remap[i]);
c_float[1]=-*(psi_float-2*remap[i]+1);
fwrite(c_float,4,2,outfile);
}
}
free(psi_float);
}
else{
if (remap==NULL)
fwrite(psi,8,2*nplwv,outfile);
else
for(i=0;i<nplwv;i++){
if (remap[i]>=0)
fwrite(psi+2*remap[i],8,2,outfile);
else{
c_double[0]=*(psi-2*remap[i]);
c_double[1]=-*(psi-2*remap[i]+1);
fwrite(c_double,8,2,outfile);
}
}
}
/* If this is the last call, which we don't know, need to get the filesize
* correct, rounding up to multiple of reclen. ftruncate() does not suffice.
*/
if (sizeofcomplex*nplwv<reclen){
fseek(outfile,fposn+reclen-1,SEEK_SET);
i=0;
fwrite(&i,1,1,outfile);
}
}
|
