void inertia_triangle(double *v0, double *v1, double *v2,
double mass, double *inertia)
{
double s[3][3] = {{2.0, 1.0, 1.0}, {1.0, 2.0, 1.0}, {1.0, 1.0, 2.0}};
double v[3][3],sv[3][3],vtsv[3][3];
double vvv[3],v1mv0[3],v2mv0[3],normal[3];
v[0][0] = v0[0]; v[0][1] = v0[1]; v[0][2] = v0[2];
v[1][0] = v1[0]; v[1][1] = v1[1]; v[1][2] = v1[2];
v[2][0] = v2[0]; v[2][1] = v2[1]; v[2][2] = v2[2];
times3(s,v,sv);
transpose_times3(v,sv,vtsv);
double sum = lensq3(v0) + lensq3(v1) + lensq3(v2);
vvv[0] = v0[0] + v1[0] + v2[0];
vvv[1] = v0[1] + v1[1] + v2[1];
vvv[2] = v0[2] + v1[2] + v2[2];
sum += lensq3(vvv);
sub3(v1,v0,v1mv0);
sub3(v2,v0,v2mv0);
cross3(v1mv0,v2mv0,normal);
double a = len3(normal);
double inv24 = mass/24.0;
inertia[0] = inv24*a*(sum-vtsv[0][0]);
inertia[1] = inv24*a*(sum-vtsv[1][1]);
inertia[2] = inv24*a*(sum-vtsv[2][2]);
inertia[3] = -inv24*a*vtsv[1][2];
inertia[4] = -inv24*a*vtsv[0][2];
inertia[5] = -inv24*a*vtsv[0][1];
}
main(int argc, char **argv)
{
static double Unit0[MUNIT]={27.2,1.0}; /* Hartree-> eV */
static char *Unitname0[MUNIT]={"eV","Hartree"};
int iunit;
double Unit;
char *Unitname;
int maxneig, mspin;
double ChemP;
char buf[MAXBUF];
FILE *fp;
double rtv[4][4];
static int m_perpath,i_perpath;
int nkpath, *n_perpath;
double ***kpath;
char ***kname;
double ****EIGEN;
double **kline;
int i,j,k,l,spin;
int ik,n1,meig;
double vk[4], ovk[3][4];
double ymin,ymax,ymin1,ymax1;
char fname[200],fnamedat1[3][200],*pos_dot,ticsname[200];
char fp_buf[fp_bsize]; /* setvbuf */
if (argc!=2) {
printf("usage: %s foo.Band\n",argv[0]);
exit(10);
}
iunit=0;
Unit=Unit0[iunit];
Unitname=Unitname0[iunit];
if ( (fp=fopen(argv[1],"r") ) ==0 ) {
#ifdef xt3
setvbuf(fp,fp_buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
printf("can not open a file: %s\n",argv[1]);
exit(10);
}
fscanf(fp,"%d %d %lf", &maxneig,&mspin,&ChemP);
#ifdef DEBUG
printf("%d %d %lf\n",maxneig,mspin,ChemP);
#endif
fscanf(fp,"%lf %lf %lf %lf %lf %lf %lf %lf %lf",
&rtv[1][1], &rtv[1][2], &rtv[1][3],
&rtv[2][1], &rtv[2][2], &rtv[2][3],
&rtv[3][1], &rtv[3][2], &rtv[3][3] );
#ifdef DEBUG
printf(" %lf %lf %lf %lf %lf %lf %lf %lf %lf\n",
rtv[1][1], rtv[1][2], rtv[1][3],
rtv[2][1], rtv[2][2], rtv[2][3],
rtv[3][1], rtv[3][2], rtv[3][3] );
#endif
fscanf(fp,"%d",&nkpath);
#ifdef DEBUG
printf("nkpath=%d\n",nkpath);
#endif
n_perpath = (int*)malloc(sizeof(int)*(nkpath+1));
kpath = (double***)malloc(sizeof(double**)*(nkpath+1));
for (i=0;i<=nkpath;i++) {
kpath[i]= (double**)malloc(sizeof(double*)*4);
for (j=0;j<=3;j++) {
kpath[i][j]=(double*)malloc(sizeof(double)*4);
}
}
kname = (char***)malloc(sizeof(char**)*(nkpath+1));
for (i=0;i<=nkpath;i++) {
kname[i]= (char**)malloc(sizeof(char*)*4);
for (j=0;j<=3;j++) {
kname[i][j]= (char*)malloc(sizeof(char)*(100));
}
}
for (i=1;i<=nkpath;i++) {
fscanf(fp,"%d %lf %lf %lf %lf %lf %lf %s %s",
&n_perpath[i],
&kpath[i][1][1], &kpath[i][1][2], &kpath[i][1][3],
&kpath[i][2][1], &kpath[i][2][2], &kpath[i][2][3],
kname[i][1],kname[i][2]);
#ifdef DEBUG
printf("%d %lf %lf %lf %lf %lf %lf %s %s\n",
n_perpath[i],
kpath[i][1][1], kpath[i][1][2], kpath[i][1][3],
kpath[i][2][1], kpath[i][2][2], kpath[i][2][3],
kname[i][1],kname[i][2]);
#endif
}
m_perpath=0;
for (i=1;i<=nkpath;i++) if (m_perpath<n_perpath[i]) m_perpath=n_perpath[i];
#ifdef DEBUG
printf("m_perpath=%d\n",m_perpath);
#endif
EIGEN = (double****)malloc(sizeof(double***)*(mspin+1));
for (i=0;i<mspin+1;i++) {
EIGEN[i]=(double***)malloc(sizeof(double**)*(nkpath+1));
for (j=0;j<(nkpath+1);j++) {
EIGEN[i][j]=(double**)malloc(sizeof(double*)*(m_perpath+1));
for (k=0;k<(m_perpath+1);k++) {
EIGEN[i][j][k]=(double*)malloc(sizeof(double)*(maxneig+1));
for (l=0;l<=maxneig;l++) {
EIGEN[i][j][k][l]=0.0;
}
}
}
}
kline=(double**)malloc(sizeof(double*)*(nkpath+1));
for (j=0;j<(nkpath+1);j++) {
kline[j]=(double*)malloc(sizeof(double)*(m_perpath+1));
}
#ifdef DEBUG
printf("<kpath end>\n");
#endif
meig=maxneig;
kline[1][1]=0.0;
for (ik=1;ik<=nkpath;ik++) {
for (i_perpath=1;i_perpath<=n_perpath[ik]; i_perpath++) {
for (spin=0;spin<=mspin;spin++) {
#ifdef DEBUG
printf("ik,i_perpath,spin= %d %d %d\n",ik,i_perpath,spin);
#endif
fscanf(fp,"%d %lf %lf %lf\n", &n1,&vk[1],&vk[2],&vk[3]);
#ifdef DEBUG
printf("%d %lf %lf %lf\n",n1,vk[1],vk[2],vk[3]);
#endif
vk_rtv(vk,rtv);
#ifdef DEBUG
printf("%d %lf %lf %lf\n",n1,vk[1],vk[2],vk[3]);
#endif
if (i_perpath==1) {
if (ik==1) {
kline[ik][i_perpath]=0.0;
}
else {
kline[ik][i_perpath] =kline[ik-1][n_perpath[ik-1]];
}
}
else {
kline[ik][i_perpath] = kline[ik][i_perpath-1]+len3(vk,ovk[spin]);
}
#ifdef DEBUG
printf("kline= %d %d %lf\n",ik,i_perpath,kline[ik][i_perpath]);
#endif
for (i=1;i<=3;i++) ovk[spin][i] = vk[i];
if (meig>n1) meig=n1;
for (l=1;l<=n1;l++) {
fscanf(fp,"%lf",&EIGEN[spin][ik][i_perpath][l]);
}
#ifdef DEBUG
for (l=1;l<=n1;l++) {
printf("%lf ",EIGEN[spin][ik][i_perpath][l]);
}
printf("\n");
#endif
}
}
}
ymin=100000.0;
for (ik=1;ik<=nkpath;ik++) {
for (i_perpath=1;i_perpath<=n_perpath[ik]; i_perpath++) {
for (spin=0;spin<=mspin;spin++) {
if (ymin> EIGEN[spin][ik][i_perpath][1]) {
ymin=EIGEN[spin][ik][i_perpath][1];
}
}
}
}
ymax=-100000.0;
for (ik=1;ik<=nkpath;ik++) {
for (i_perpath=1;i_perpath<=n_perpath[ik]; i_perpath++) {
for (spin=0;spin<=mspin;spin++) {
if (ymax< EIGEN[spin][ik][i_perpath][1]) {
ymax=EIGEN[spin][ik][i_perpath][meig];
}
}
}
}
ymax1=(ymax-ymin)*1.1+ymin;
ymin1=-(ymax-ymin)*1.1+ymax;
fclose(fp);
for (spin=0;spin<= mspin;spin++) {
strcpy(fnamedat1[spin],argv[1]);
pos_dot =rindex(fnamedat1[spin],'.');
if (pos_dot) *pos_dot='\0';
sprintf(fnamedat1[spin],"%s%s%d",fnamedat1[spin],".BANDDAT",spin+1);
if ( (fp=fopen(fnamedat1[spin],"w"))==NULL ) {
#ifdef xt3
setvbuf(fp,fp_buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
printf("can not open a file %s\n",fname);
exit(10);
}
for (ik=2;ik<=nkpath;ik++) {
for (i=0;i<=10;i++) {
fprintf(fp, "%lf %lf\n", kline[ik][1],
(ymin1-ChemP)*Unit+(ymax1-ymin1)*Unit*(double)i/10);
}
fprintf(fp, "\n\n");
}
#if 0
fprintf(fp, "%lf %lf\n", kline[nkpath][n_perpath[nkpath]],
(ymin1-ChemP)*Unit);
fprintf(fp, "%lf %lf\n", kline[nkpath][n_perpath[nkpath]],
(ymax1-ChemP)*Unit);
fprintf(fp, "\n\n");
#endif
for(l=1;l<=meig;l++) {
for (ik=1;ik<=nkpath;ik++) {
for (i_perpath=1;i_perpath<=n_perpath[ik]; i_perpath++) {
fprintf(fp, "%lf %lf\n",kline[ik][i_perpath],
(EIGEN[spin][ik][i_perpath][l]-ChemP)*Unit );
}
fprintf(fp, "\n\n");
}
}
fclose(fp);
}
strcpy(fname,argv[1]);
pos_dot =rindex(fname,'.');
if (pos_dot) *pos_dot='\0';
#if 0
printf("name=%s\n",fname);
#endif
sprintf(fname,"%s%s",fname,".GNUBAND");
if ( (fp=fopen(fname,"w"))==NULL ) {
#ifdef xt3
setvbuf(fp,fp_buf,_IOFBF,fp_bsize); /* setvbuf */
#endif
printf("can not open a file %s\n",fname);
exit(10);
}
printf("%s is made\n",fname);
fprintf(fp,"set data s l\n");
fprintf(fp,"set nokey\n");
fprintf(fp,"set xra [%lf:%lf]\n",
kline[1][1],kline[nkpath][n_perpath[nkpath]]);
fprintf(fp,"set yra [%lf:%lf]\n",
(ymin1-ChemP)*Unit, (ymax1-ChemP)*Unit);
fprintf(fp,"set ylabel \"%s\"\n",Unitname);
fprintf(fp,"set xtics (");
for (ik=1;ik<=nkpath;ik++) {
if (ik==1) {
strcpy(ticsname,kname[ik][1]);
}
else {
if ( strcmp(kname[ik][1],kname[ik-1][2])==0 ) {
strcpy(ticsname,kname[ik][1]);
}
else {
sprintf(ticsname,"%s,%s",kname[ik-1][2],kname[ik][1]);
}
}
fprintf(fp,"\"%s\" %lf, ", ticsname,kline[ik][1]);
}
fprintf(fp,"\"%s\" %lf)\n", kname[nkpath][2], kline[nkpath][n_perpath[nkpath]] );
fprintf(fp,"plot \"%s\"",fnamedat1[0]);
if (mspin==1) {
fprintf(fp,", \"%s\"\n",fnamedat1[1]);
}
else {
fprintf(fp,"\n");
}
fprintf(fp,"pause -1");
fclose(fp);
/* free arrays */
free(n_perpath);
for (i=0;i<=nkpath;i++) {
for (j=0;j<=3;j++) {
free(kpath[i][j]);
}
free(kpath[i]);
}
free(kpath);
for (i=0;i<=nkpath;i++) {
for (j=0;j<=3;j++) {
free(kname[i][j]);
}
free(kname[i]);
}
free(kname);
for (i=0;i<mspin+1;i++) {
for (j=0;j<(nkpath+1);j++) {
for (k=0;k<(m_perpath+1);k++) {
free(EIGEN[i][j][k]);
}
free(EIGEN[i][j]);
}
free(EIGEN[i]);
}
free(EIGEN);
for (j=0;j<(nkpath+1);j++) {
free(kline[j]);
}
free(kline);
}
