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/**********************************************************************
intensity_map.c:
intensity_map.c is a code to generate data for intensity map of the
unfolded spectral weight obtained by the unfolding procedure for bands.
The unfolded spectral weight w is smeared out by a Lorentzian function
w/((k/hk)^2+(e/he)^2+1), where k is momentum, and e is energy.
This code follows GNU-GPL.
Compile: gcc intensity_map.c -lm -o intensity_map
Usage: ./intensity_map file -c 3 -k 0.2 -e 0.1 -l -10 -u 10 > outputfile
-c column of spectral weight you analyze
-k degree of smearing (Bohr^{-1}) in k-vector
-e degree of smearing (eV) in energy
-l lower bound of energy for drawing the map
-u upper bound of energy for drawing the map
Log of intensity_map.c:
04/Feb/2016 Released by T. Ozaki
***********************************************************************/
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
int main(int argc, char *argv[])
{
int i,j,q,po_c,po_k,po_e,n,po,ret;
int po_l,po_u,l_i,u_i;
int c_i,k_i,e_i,nline,nelement,tnelement;
int column_index;
int kmesh,emesh;
double dk,de,hk,he,tmp,eu,el;
double *momentum,*energy,*weight;
double kmin,kmax,emin,emax;
double kv,ev,sum,se,sk;
char *buf,*token;
FILE *fp1,*fp2;
/***********************************
analyze the arguments
************************************/
po_c = 0;
po_k = 0;
po_e = 0;
po_l = 0;
po_u = 0;
for (i=1; i<argc; i++){
if (strcmp(argv[i],"-c")==0){
po_c = 1;
c_i = i;
}
if (strcmp(argv[i],"-k")==0){
po_k = 1;
k_i = i;
}
if (strcmp(argv[i],"-e")==0){
po_e = 1;
e_i = i;
}
if (strcmp(argv[i],"-l")==0){
po_l = 1;
l_i = i;
}
if (strcmp(argv[i],"-u")==0){
po_u = 1;
u_i = i;
}
}
if ( po_c==0 || po_k==0 || po_e==0 || po_l==0 || po_u==0 || argc!=12 ){
printf("Invalid argument\n");
exit(0);
}
/* -c */
column_index = atoi(argv[c_i+1]);
/* -k */
hk = atof(argv[k_i+1]);
/* -e */
he = atof(argv[e_i+1]);
/* -l */
el = atof(argv[l_i+1]);
/* -u */
eu = atof(argv[u_i+1]);
/***********************************
read the file
************************************/
if ((fp1 = fopen(argv[1],"r")) != NULL){
/* get the length of one line */
po = 0;
n = 0;
do {
if (( q=fgetc(fp1))=='\n') po = 1;
n++;
} while (po==0);
buf = (char*)malloc(sizeof(char)*(n+100));
/* get the nline by reading line by line */
rewind( fp1 );
nline = 0;
while ( fgets(buf, n+30, fp1) != NULL ) {
nline++;
}
/* allocate arrays */
momentum = (double*)malloc(sizeof(double)*nline);
energy = (double*)malloc(sizeof(double)*nline);
weight = (double*)malloc(sizeof(double)*nline);
/* get nelement by reading the file again */
rewind( fp1 );
tnelement = 0;
while(( ret = fscanf( fp1 , "%lf" , buf )) != EOF ) {
tnelement++;
}
nelement = tnelement/nline;
/* get momentum, energy, and weight */
rewind( fp1 );
for (i=0; i<nline; i++){
for (j=0; j<nelement; j++){
fscanf(fp1,"%lf",&tmp);
if (j==0) momentum[i] = tmp;
else if (j==1) energy[i] = tmp;
else if (j==(column_index-1)) weight[i] = tmp;
}
}
/* close fp1 */
fclose(fp1);
}
else{
printf("could not find %s\n",argv[1]);
}
/***********************************
calculate the intensity map
************************************/
/* find min and max */
kmin = 100000.0;
kmax =-100000.0;
emin = 100000.0;
emax =-100000.0;
for (i=0; i<nline; i++){
if (momentum[i]<kmin) kmin = momentum[i];
if (kmax<momentum[i]) kmax = momentum[i];
if (energy[i]<emin) emin = energy[i];
if (emax<energy[i]) emax = energy[i];
}
/* determine kmesh and emesh */
kmesh = 200;
emesh = 200;
/* calculated dk and ek */
dk = (kmax-kmin)/kmesh;
de = (eu-el)/emesh;
/* loop for kmesh and emesh */
for (i=0; i<=kmesh; i++){
kv = kmin + dk*(double)i;
for (j=0; j<=emesh; j++){
ev = el + de*(double)j;
/* loop for nline */
sum = 0.0;
for (q=0; q<nline; q++){
se = (ev - energy[q])/hk;
sk = (kv - momentum[q])/he;
sum += weight[q]/(se*se+sk*sk+1);
}
printf("%15.12f %15.12f %15.12f\n",kv,ev,sum);
}
printf("\n");
}
}
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