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#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "c2xsf.h"
static int cells_equal(struct unit_cell *c, struct unit_cell *c2){
double abc[6],abc2[6];
int i,ok;
if ((!c->basis)||(!c2->basis)) return 1;
basis2abc(c->basis,abc);
basis2abc(c2->basis,abc2);
ok=1;
for(i=0;i<6;i++)
if (!aeq(abc[i],abc2[i])) ok=0;
if ((debug>1)&&(ok==0)){
fprintf(stderr,"Cells %f %f %f %f %f %f\n"
" and %f %f %f %f %f %f compare different\n",
abc[0],abc[1],abc[2],abc[3],abc[4],abc[5],
abc2[0],abc2[1],abc2[2],abc2[3],abc2[4],abc2[5]);
}
return ok;
}
void data_combine(int op, struct unit_cell *c,
struct contents *m, struct kpts *k, struct symmetry *s,
struct grid *g, struct es *elect, struct time_series *ts,
int *i_grid,struct unit_cell *c2,
struct contents *m2, struct kpts *k2, struct symmetry *s2,
struct grid *g2, struct es *elect2, struct time_series *ts2){
struct grid *gptr,*gptr2,ng;
int i,j,ic,ngpts,ok;
char *name2;
name2=(char*)dict_get(m2->dict,"in_file");
if (!name2) name2="(unknown)";
if (op==C2X_MERGE_PATH){
if (k2->path_nkpt){
k->path_nkpt=k2->path_nkpt;
k->path_kpts=k2->path_kpts;
elect->path_eval=elect2->path_eval;
elect->path_occ=elect2->path_occ;
elect->path_nbands=elect2->path_nbands;
if (debug) fprintf(stderr,"Taking path data from %s\n",name2);
}
else if (k2->bs_n){
k->path_nkpt=k2->bs_n;
k->path_kpts=k2->bs_kpts;
elect->path_eval=elect2->eval;
elect->path_occ=elect2->occ;
elect->path_nbands=elect2->nbands;
if (debug) fprintf(stderr,"Treating bs path data from %s as path\n",
name2);
}
else if (k2->n){
k->path_nkpt=k2->n;
k->path_kpts=k2->kpts;
elect->path_eval=elect2->eval;
elect->path_occ=elect2->occ;
elect->path_nbands=elect2->nbands;
if (debug) fprintf(stderr,"Treating kpt data from %s as path\n",
name2);
}
if (k2->path_n){
k->path_n=k2->path_n;
k->path=k2->path;
k->path_spacing=k2->path_spacing;
k->break_n=k2->break_n;
k->ibreaks=k2->ibreaks;
k->breaks=k2->breaks;
}
}
if (op==C2X_MERGE){
if ((!c->basis)&&(c2->basis)){
*c=*c2;
if (debug) fprintf(stderr,"Taking cell from %s\n",name2);
}
if ((m->n)&&(m2->n)&&(m->n!=m2->n)){
fprintf(stderr,"Warning: both cells contain atoms, but have a different "
"number of atoms.\nResult is likely to be nonsense.");
}
else if ((!m->n)&&(m2->n)){
*m=*m2;
if (debug) fprintf(stderr,"Taking atoms from %s\n",name2);
}
else if (m2->forces){
ok=0;
for(i=0;i<m->n;i++){
if ((vmod2(m->atoms[i].force)==0)&&(vmod2(m2->atoms[i].force)!=0)&&
(atom_in_list(m->atoms+i,m2->atoms+i,1,c->basis)==0)){
for(j=0;j<3;j++)
m->atoms[i].force[j]=m2->atoms[i].force[j];
ok=1;
fprintf(stderr,"Copied force for atom %d from %s\n",i,name2);
}
}
if (ok) m->forces=1;
}
if (((!k->n)&&(!k->bs_n)&&(!k->path_nkpt)&&(k->path_n))&&
((k2->n)||(!k2->bs_n)||(!k2->path_nkpt)||(k2->path_n))){
*k=*k2;
*elect=*elect2;
if (debug) fprintf(stderr,"Taking all kpoints and es from %s\n",name2);
}
else{
if ((!k->n)&&(k2->n)){
k->n=k2->n;
k->kpts=k2->kpts;
elect->nspins=elect2->nspins;
if (!elect->e_fermi) elect->e_fermi=elect2->e_fermi;
elect->nbands=elect2->nbands;
elect->occ=elect2->occ;
elect->eval=elect2->eval;
if (debug) fprintf(stderr,"Taking SC kpoints and es from %s\n",name2);
}
if ((!k->path_nkpt)&&(k2->path_nkpt)){
k->path_nkpt=k2->path_nkpt;
k->path_kpts=k2->path_kpts;
elect->nbands=elect2->nbands;
elect->path_occ=elect2->path_occ;
elect->path_eval=elect2->path_eval;
if (debug) fprintf(stderr,"Taking path kpts and es from %s\n",name2);
}
}
if ((!s->n)&&(s2->n)){
*s=*s2;
if (debug) fprintf(stderr,"Taking symmetry from %s\n",name2);
}
if (g2->data){
if (!cells_equal(c,c2)){
fprintf(stderr,"Unable to merge data from different cells\n");
return;
}
gptr=g;
while(gptr->next) gptr=gptr->next;
while(g2->data){
gptr=grid_new(gptr);
gptr->data=g2->data;
for(i=0;i<3;i++) gptr->size[i]=g2->size[i];
gptr->comps=g2->comps;
gptr->name=g2->name;
gptr->origin_abs=g2->origin_abs;
if (debug)
fprintf(stderr,"Merging %s from %s\n",
(g2->name)?g2->name:"unknown data",name2);
g2=g2->next;
}
}
return;
}
gptr=g;
gptr2=g2;
while((gptr->data)&&(gptr2->data)){
if (i_grid){
if ((i_grid[0]==0)&&(i_grid[1]==0)&&(i_grid[2]==0))
for(i=0;i<3;i++)
i_grid[i]=max(gptr->size[i],gptr2->size[i]);
ok=1;
for(i=0;i<3;i++)
if (i_grid[i]!=gptr->size[i]) ok=0;
if (!ok){
fprintf(stderr,"Interpolating %s from %s\n",gptr->name,
(char*)dict_get(m->dict,"in_file"));
for(i=0;i<3;i++) ng.size[i]=i_grid[i];
interpolate3d(gptr,&ng);
free(gptr->data);
gptr->data=ng.data;
for(i=0;i<3;i++) gptr->size[i]=ng.size[i];
}
ok=1;
for(i=0;i<3;i++)
if (i_grid[i]!=gptr2->size[i]) ok=0;
if (!ok){
fprintf(stderr,"Interpolating %s from %s\n",gptr2->name,
(char*)dict_get(m2->dict,"in_file"));
for(i=0;i<3;i++) ng.size[i]=i_grid[i];
interpolate3d(gptr2,&ng);
free(gptr2->data);
gptr2->data=ng.data;
for(i=0;i<3;i++) gptr2->size[i]=ng.size[i];
}
}
if ((gptr->size[0]!=gptr2->size[0])||
(gptr->size[1]!=gptr2->size[1])||
(gptr->size[2]!=gptr2->size[2])){
fprintf(stderr,"Unable to work with different grid sizes,"
" have %dx%dx%d and %dx%dx%d\n",
gptr->size[0],gptr->size[1],gptr->size[2],
gptr2->size[0],gptr2->size[1],gptr2->size[2]);
exit(1);
}
if (!cells_equal(c,c2))
error_exit("Unable to combine data from different cells");
ngpts=gptr->size[0]*gptr->size[1]*gptr->size[2]*gptr->comps;
if (op==C2X_ADD){
if (gptr->comps!=gptr2->comps)
error_exit("Unable to add sets with different numbers of components");
if (debug)
fprintf(stderr,"Adding %s from %s to %s\n",
(gptr2->name)?gptr2->name:"unknown data",name2,
(gptr->name)?gptr->name:"unknown data");
for(i=0;i<ngpts;i++)
gptr->data[i]+=gptr2->data[i];
free(gptr2->data);
gptr2->data=NULL;
gptr2=gptr2->next;
}
else if (op==C2X_DIFF){
if (gptr->comps!=gptr2->comps)
error_exit("Unable to subtract sets with different "
"numbers of components");
if (debug)
fprintf(stderr,"Subtracting %s from %s from %s\n",
(gptr2->name)?gptr2->name:"unknown data",name2,
(gptr->name)?gptr->name:"unknown data");
for(i=0;i<ngpts;i++)
gptr->data[i]-=gptr2->data[i];
free(gptr2->data);
gptr2->data=NULL;
gptr2=gptr2->next;
}
else if (op==C2X_MASK){
if (debug)
fprintf(stderr,"Masking data %s with mask %s\n",name2,
(gptr2->name)?gptr2->name:"unknown data");
if (gptr->comps==gptr2->comps)
for(i=0;i<ngpts;i++)
gptr->data[i]*=gptr2->data[i];
else if(gptr2->comps==1){
ngpts=gptr->size[0]*gptr->size[1]*gptr->size[2];
for(ic=0;ic<gptr->comps;ic++)
for(i=0;i<ngpts;i++)
gptr->data[i+ic*ngpts]*=gptr2->data[i];
}
}
gptr=gptr->next;
}
if (op==C2X_MASK){
free(gptr2->data);
gptr2->data=NULL;
}
}
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