| 1 |
#define EXTERN extern |
| 2 |
|
| 3 |
#include "pcwin.h" |
| 4 |
|
| 5 |
#include "asnsym.h" |
| 6 |
#include "utility.h" |
| 7 |
#include "bonds_ff.h" |
| 8 |
#include "vibrate.h" |
| 9 |
|
| 10 |
char *symname[] = {"A","A'","A''","Ag","Au", |
| 11 |
"A1","A2","A1'","A2'","A1''","A2''", |
| 12 |
"A1g","A1u","A2g","A2u","B", |
| 13 |
"B1","B2","B3","Bg","Bu","B1g", |
| 14 |
"B1u","B2g","B2u","B3g","B3u","E", |
| 15 |
"E1","E2","E3","E'","E''", |
| 16 |
"Eg","Eu","E1'","E1''","E2'", |
| 17 |
"E2''","E1g","E1u","E2g","E2u","T","Tg","Tu" }; |
| 18 |
|
| 19 |
|
| 20 |
EXTERN double hesscut; |
| 21 |
|
| 22 |
// FILE * fopen_path ( char * , char * , char * ) ; |
| 23 |
|
| 24 |
static void tred2(double **,int , double *, double *); |
| 25 |
static void tqli(double *,double *,int ,double **); |
| 26 |
static void assign_vibsym(int, char *,char *,int *,double **); |
| 27 |
double get_total_energy(void); |
| 28 |
void hessian(int, double *,int *, int *, int *,double *); |
| 29 |
void vibrate(int natom,double *atomwt,double *x,double *y,double *z,double *charge); |
| 30 |
//void vibcharge_dipole(double **); |
| 31 |
//void vibdipole_dipole(double **); |
| 32 |
|
| 33 |
void vibrate(int natom,double *atomwt,double *x,double *y,double *z,double *charge) |
| 34 |
{ |
| 35 |
int i, k, j, ii, jj, nsym,imix,mm; |
| 36 |
int maxvar, maxhess, ihess, nfreq, maxvib; |
| 37 |
int *hinit, *hstop, *hindex; |
| 38 |
int *vibsym; |
| 39 |
double mass, efact,cnosym,cimix,temp,qptf,wdt,efwt,cpfact,efwt2; |
| 40 |
double xyzi,ssym,entrov1,entrov2,ezpe; |
| 41 |
double etrans,htrans,strans,gtrans,cptrans; |
| 42 |
double erot,hrot,srot,grot,cprot; |
| 43 |
double evib,hvib,svib,gvib,cpvib; |
| 44 |
double emix,hmix,smix,gmix,cpmix; |
| 45 |
double etot,htot,stot,gtot,cptot; |
| 46 |
double *hdiag, *h; |
| 47 |
double **matrix, *a; |
| 48 |
double **acoord; |
| 49 |
double *eigen, **vects, *mass2; |
| 50 |
double factor, convert, lightspd, vnorm; |
| 51 |
double *dipole; |
| 52 |
double dqx,dqy,dqz,dqxx,dqyy,dqzz,dqxy,dqxz,dqyx,dqyz,dqzx,dqzy; |
| 53 |
char ngrp[4], vsym[4]; |
| 54 |
|
| 55 |
convert = 4.184e2; |
| 56 |
lightspd = 2.99792458e-2; |
| 57 |
factor = sqrt(convert)/(2.0*PI*lightspd); |
| 58 |
|
| 59 |
for (i=1; i <= natom; i++) |
| 60 |
{ |
| 61 |
if (atomwt[i] <= 0.0) |
| 62 |
atomwt[i] = 0.001; |
| 63 |
} |
| 64 |
|
| 65 |
maxvar = 3*natom; |
| 66 |
maxhess = (3*natom*(3*natom-1))/2; |
| 67 |
maxvib = 3*natom; |
| 68 |
|
| 69 |
vibsym = ivector(0,maxvar); |
| 70 |
hinit = ivector(0,maxvar); |
| 71 |
hstop = ivector(0,maxvar); |
| 72 |
hindex = ivector(0,maxhess); |
| 73 |
hdiag = dvector(0,maxvar); |
| 74 |
h = dvector(0,maxhess); |
| 75 |
matrix = dmatrix(0, maxvib, 0, maxvib); |
| 76 |
a = dvector(0, maxvib); |
| 77 |
mass2 = dvector(0, natom+1); |
| 78 |
eigen = dvector(0, 3*natom); |
| 79 |
vects = dmatrix(0, 3*natom, 0, 3*natom); |
| 80 |
acoord = dmatrix (0, natom+1, 0,3); |
| 81 |
dipole = dvector(0,maxvar); |
| 82 |
|
| 83 |
for (i=1; i <= natom; i++) |
| 84 |
mass2[i] = sqrt(atomwt[i]); |
| 85 |
|
| 86 |
hesscut = 0.0; |
| 87 |
hessian(maxhess, h, hinit, hstop, hindex, hdiag); |
| 88 |
ihess = 0; |
| 89 |
for (i=0; i < maxvar; i++) |
| 90 |
{ |
| 91 |
matrix[i][i] = hdiag[i]; |
| 92 |
ii = i; |
| 93 |
for (k = hinit[i]; k < hstop[i]; k++) |
| 94 |
{ |
| 95 |
ii++; |
| 96 |
matrix[i][ii] = h[k]; |
| 97 |
matrix[ii][i] = h[k]; |
| 98 |
} |
| 99 |
} |
| 100 |
nfreq = maxvar; |
| 101 |
|
| 102 |
tred2(matrix, nfreq, eigen, a); |
| 103 |
tqli(eigen,a,nfreq,matrix); |
| 104 |
|
| 105 |
// now do mass weighted |
| 106 |
ihess = 0; |
| 107 |
for (i=0; i < maxvar; i++) |
| 108 |
{ |
| 109 |
jj = i/3 + 1; |
| 110 |
matrix[i][i] = hdiag[i]/atomwt[jj]; |
| 111 |
ii = i; |
| 112 |
for (k = hinit[i]; k < hstop[i]; k++) |
| 113 |
{ |
| 114 |
ii++; |
| 115 |
j = ii/3 + 1; |
| 116 |
matrix[i][ii] = h[k]/(mass2[jj]*mass2[j]); |
| 117 |
matrix[ii][i] = matrix[i][ii]; |
| 118 |
} |
| 119 |
} |
| 120 |
|
| 121 |
nfreq = maxvar; |
| 122 |
tred2(matrix, nfreq, eigen, a); |
| 123 |
tqli(eigen,a,nfreq,matrix); |
| 124 |
|
| 125 |
// vibfile = fopen_path(Savebox.path,Savebox.fname,"w"); |
| 126 |
|
| 127 |
/* if (vibfile == NULL) |
| 128 |
{ |
| 129 |
message_alert("Error opening vibration output file.","Vibration Setup"); |
| 130 |
} */ |
| 131 |
|
| 132 |
// fprintf(vibfile,"\nCurrent Structure\n"); |
| 133 |
|
| 134 |
// for (i=1; i <= natom; i++) |
| 135 |
// fprintf(vibfile,"%d %d %f %f %f\n",i,atom[i].atomnum,atom[i].x, atom[i].y, atom[i].z); |
| 136 |
|
| 137 |
|
| 138 |
// fprintf(vibfile,"\n\nMass Weighted Eigenvectors\n"); |
| 139 |
|
| 140 |
for (i=0; i < maxvar; i++) |
| 141 |
eigen[i] = factor*sqrt(fabs(eigen[i])); |
| 142 |
|
| 143 |
for (i=0; i < maxvar; i++) |
| 144 |
{ |
| 145 |
vnorm = 0.0; |
| 146 |
for (j=0; j < maxvar; j++) |
| 147 |
{ |
| 148 |
k = j/3 + 1; |
| 149 |
matrix[j][i] /= mass2[k]; |
| 150 |
vnorm += matrix[j][i]*matrix[j][i]; |
| 151 |
} |
| 152 |
vnorm = sqrt(vnorm); |
| 153 |
for (j=0; j < maxvar; j++) |
| 154 |
matrix[j][i] /= vnorm; |
| 155 |
} |
| 156 |
/// |
| 157 |
// get overall molecular symmetry |
| 158 |
for (i=1; i <= natom; i++) |
| 159 |
{ |
| 160 |
acoord[i][0] = x[i]; |
| 161 |
acoord[i][1] = y[i]; |
| 162 |
acoord[i][2] = z[i]; |
| 163 |
} |
| 164 |
strcpy(ngrp," "); |
| 165 |
ptgrp(2,ngrp,acoord); |
| 166 |
// compute dipole moment |
| 167 |
|
| 168 |
for (i=0; i < maxvar; i++) |
| 169 |
{ |
| 170 |
dqx = 0.0; |
| 171 |
dqy = 0.0; |
| 172 |
dqz = 0.0; |
| 173 |
dqxx = dqyy = dqzz = 0.0; |
| 174 |
dqxy = dqxz = 0.0; |
| 175 |
dqyx = dqyz = 0.0; |
| 176 |
dqzx = dqzy = 0.0; |
| 177 |
|
| 178 |
for (j=0; j < maxvar; j+= 3) |
| 179 |
{ |
| 180 |
strcpy(vsym," "); |
| 181 |
k = j/3 + 1; |
| 182 |
acoord[k][0] = x[k] + matrix[j][i]; |
| 183 |
acoord[k][1] = y[k] + matrix[j+1][i]; |
| 184 |
acoord[k][2] = z[k] + matrix[j+2][i]; |
| 185 |
dqx += charge[k]*matrix[j][i]; |
| 186 |
dqy += charge[k]*matrix[j+1][i]; |
| 187 |
dqz += charge[k]*matrix[j+2][i]; |
| 188 |
|
| 189 |
} |
| 190 |
|
| 191 |
ptgrp(1,vsym,acoord); |
| 192 |
assign_vibsym(natom,ngrp,vsym,&nsym,acoord); |
| 193 |
vibsym[i] = nsym; |
| 194 |
|
| 195 |
} |
| 196 |
|
| 197 |
/* icycle = 3*natom/5; |
| 198 |
for (i=0; i < (5*icycle); i += 5) |
| 199 |
{ |
| 200 |
fprintf(vibfile,"\nFreq: %8.3f %8.3f %8.3f %8.3f %8.3f\n",eigen[i],eigen[i+1],eigen[i+2],eigen[i+3],eigen[i+4]); |
| 201 |
fprintf(vibfile,"Sym: %s %s %s %s %s\n",symname[vibsym[i]],symname[vibsym[i+1]],symname[vibsym[i+2]], |
| 202 |
symname[vibsym[i+3]],symname[vibsym[i+4]]); |
| 203 |
fprintf(vibfile,"Int: %8.4f %8.4f %8.4f %8.4f %8.4f\n",dipole[i],dipole[i+1],dipole[i+2],dipole[i+3],dipole[i+4]); |
| 204 |
fprintf(vibfile,"\n"); |
| 205 |
|
| 206 |
for (j=0; j < maxvar; j++) |
| 207 |
fprintf(vibfile,"%-d : %8.3f %8.3f %8.3f %8.3f %8.3f\n",j,matrix[j][i],matrix[j][i+1],matrix[j][i+2], |
| 208 |
matrix[j][i+3],matrix[j][i+4]); |
| 209 |
} |
| 210 |
if (icycle*5 < 3*natom) |
| 211 |
{ |
| 212 |
iz = (3*natom-icycle*5); |
| 213 |
i = icycle*5; |
| 214 |
if (iz == 1) |
| 215 |
{ |
| 216 |
fprintf(vibfile,"\nFreq: %8.3f\n",eigen[i]); |
| 217 |
fprintf(vibfile,"Sym: %s\n",symname[vibsym[i]]); |
| 218 |
fprintf(vibfile,"Int: %8.4f\n",dipole[i]); |
| 219 |
fprintf(vibfile,"\n"); |
| 220 |
|
| 221 |
for (j=0; j < maxvar; j++) |
| 222 |
fprintf(vibfile,"%-d : %8.3f %8.3f\n",j,matrix[j][i],matrix[j][i+1]); |
| 223 |
} else if (iz == 2) |
| 224 |
{ |
| 225 |
fprintf(vibfile,"\nFreq: %8.3f %8.3f\n",eigen[i],eigen[i+1]); |
| 226 |
fprintf(vibfile,"Sym: %s %s\n",symname[vibsym[i]],symname[vibsym[i+1]]); |
| 227 |
fprintf(vibfile,"Int: %8.4f %8.4f\n",dipole[i],dipole[i+1]); |
| 228 |
fprintf(vibfile,"\n"); |
| 229 |
|
| 230 |
for (j=0; j < maxvar; j++) |
| 231 |
fprintf(vibfile,"%-d : %8.3f %8.3f\n",j,matrix[j][i],matrix[j][i+1]); |
| 232 |
} else if (iz == 3) |
| 233 |
{ |
| 234 |
fprintf(vibfile,"\nFreq: %8.3f %8.3f %8.3f\n",eigen[i],eigen[i+1],eigen[i+2]); |
| 235 |
fprintf(vibfile,"Sym: %s %s %s\n",symname[vibsym[i]],symname[vibsym[i+1]],symname[vibsym[i+2]]); |
| 236 |
fprintf(vibfile,"Int: %8.4f %8.4f %8.4f\n",dipole[i],dipole[i+1],dipole[i+2]); |
| 237 |
fprintf(vibfile,"\n"); |
| 238 |
|
| 239 |
for (j=0; j < maxvar; j++) |
| 240 |
fprintf(vibfile,"%-d : %8.3f %8.3f %8.3f\n",j,matrix[j][i],matrix[j][i+1],matrix[j][i+2]); |
| 241 |
} else if (iz == 4) |
| 242 |
{ |
| 243 |
fprintf(vibfile,"\nFreq: %8.3f %8.3f %8.3f %8.3f\n",eigen[i],eigen[i+1],eigen[i+2],eigen[i+3]); |
| 244 |
fprintf(vibfile,"Sym: %s %s %s %s\n",symname[vibsym[i]],symname[vibsym[i+1]],symname[vibsym[i+2]], |
| 245 |
symname[vibsym[i+3]]); |
| 246 |
fprintf(vibfile,"Int: %8.4f %8.4f %8.4f %8.4f\n",dipole[i],dipole[i+1],dipole[i+2],dipole[i+3]); |
| 247 |
fprintf(vibfile,"\n"); |
| 248 |
|
| 249 |
for (j=0; j < maxvar; j++) |
| 250 |
fprintf(vibfile,"%-d : %8.3f %8.3f %8.3f %8.3f\n",j,matrix[j][i],matrix[j][i+1],matrix[j][i+2], |
| 251 |
matrix[j][i+3]); |
| 252 |
} |
| 253 |
} |
| 254 |
fclose(vibfile); */ |
| 255 |
|
| 256 |
/* fprintf(pcmlogfile,"\n==========================================================\n"); |
| 257 |
fprintf(pcmlogfile,"Normal Mode Vibrational Analysis\n\n"); |
| 258 |
if (symmetry.ishape == 1) |
| 259 |
fprintf(pcmlogfile,"Molecular Shape: LINEAR\n"); |
| 260 |
else if (symmetry.ishape == 2) |
| 261 |
fprintf(pcmlogfile,"Molecular Shape: ASYMMETRIC ROTOR\n"); |
| 262 |
else if (symmetry.ishape == 3) |
| 263 |
fprintf(pcmlogfile,"Molecular Shape: PROLATE SYMMETRIC ROTOR\n"); |
| 264 |
else if (symmetry.ishape == 4) |
| 265 |
fprintf(pcmlogfile,"Molecular Shape: OBLATE SYMMETRIC ROTOR\n"); |
| 266 |
else if (symmetry.ishape == 5) |
| 267 |
fprintf(pcmlogfile,"Molecular Shape: SPHERICAL ROTOR\n"); |
| 268 |
else if (symmetry.ishape == 6) |
| 269 |
fprintf(pcmlogfile,"Molecular Shape: PLANAR\n"); |
| 270 |
|
| 271 |
fprintf(pcmlogfile,"Symmetry Point Group: %s\n",ngrp); |
| 272 |
fprintf(pcmlogfile,"Symmetry Number: %d\n",symmetry.numsym); |
| 273 |
if (symmetry.chiral) |
| 274 |
fprintf(pcmlogfile,"Chirality: Yes\n"); |
| 275 |
else |
| 276 |
fprintf(pcmlogfile,"Chirality: No\n"); */ |
| 277 |
|
| 278 |
if (symmetry.ishape == 1) |
| 279 |
mm = maxvib - 5; |
| 280 |
else |
| 281 |
mm = maxvib - 6; |
| 282 |
|
| 283 |
/* fprintf(pcmlogfile,"==========================================================\n"); |
| 284 |
fprintf(pcmlogfile,"\nFundmental Normal Vibrational Frequencies\n"); |
| 285 |
for (i=0; i < mm; i++) |
| 286 |
fprintf(pcmlogfile," %-3d %8.3f %s %8.3f\n",i,eigen[i],symname[vibsym[i]],dipole[i]); |
| 287 |
|
| 288 |
fprintf(pcmlogfile,"\nMoments of Inertia\n"); |
| 289 |
fprintf(pcmlogfile," IX = %8.3f IY = %8.3f IZ = %8.3f\n",symmetry.xi,symmetry.yi,symmetry.zi); */ |
| 290 |
|
| 291 |
strcpy(vibdata.ptgrp,ngrp); |
| 292 |
vibdata.mom_ix = symmetry.xi; |
| 293 |
vibdata.mom_iy = symmetry.yi; |
| 294 |
vibdata.mom_iz = symmetry.zi; |
| 295 |
|
| 296 |
if (symmetry.chiral) |
| 297 |
imix = 2; |
| 298 |
else |
| 299 |
imix = 1; |
| 300 |
// set values |
| 301 |
temp = 298.15; |
| 302 |
mass = 0.0; |
| 303 |
for (i=1; i <= natom; i++) |
| 304 |
mass += atomwt[i]; |
| 305 |
efact = 1.987; |
| 306 |
cnosym = symmetry.numsym; |
| 307 |
cimix = (double)imix; |
| 308 |
etrans=htrans=strans=gtrans=cptrans=0.0; |
| 309 |
erot=hrot=srot=grot=cprot=0.0; |
| 310 |
evib=hvib=svib=gvib=cpvib=0.0; |
| 311 |
emix=hmix=smix=gmix=cpmix=0.0; |
| 312 |
etot=htot=stot=gtot=cptot=0.0; |
| 313 |
|
| 314 |
// compute entropy, internal energy |
| 315 |
strans = 2.2868*(5.0*log10(temp)+3.0*log10(mass))-2.3135; |
| 316 |
etrans = 0.001987*1.5*temp; |
| 317 |
if (strans < 0.0) strans = 0.0; |
| 318 |
if (symmetry.ishape == 1) |
| 319 |
{ |
| 320 |
xyzi = sqrt(symmetry.xi*symmetry.xi+symmetry.yi*symmetry.yi+symmetry.zi*symmetry.zi); |
| 321 |
srot = 4.5736*(log10(temp)+log10(xyzi)-0.6049)+ efact; |
| 322 |
erot = 0.001987*temp; |
| 323 |
}else |
| 324 |
{ |
| 325 |
xyzi = symmetry.xi*symmetry.yi*symmetry.zi; |
| 326 |
srot = 2.2868*(3.0*log10(temp)+log10(xyzi)-1.3176)+ 2.9805; |
| 327 |
erot = 0.001987*temp*1.5; |
| 328 |
} |
| 329 |
if (srot < 0.0) srot = 0.0; |
| 330 |
ssym = -2.2868*2.0*log10(cnosym); |
| 331 |
srot += ssym; |
| 332 |
|
| 333 |
qptf = 0.0; |
| 334 |
ezpe = 0.0; |
| 335 |
entrov1 = 0.0; |
| 336 |
entrov2 = 0.0; |
| 337 |
for (i=0; i < mm; i++) |
| 338 |
{ |
| 339 |
wdt = fabs(eigen[i])/temp; |
| 340 |
efwt = exp(-1.43893*wdt); |
| 341 |
qptf += efwt; |
| 342 |
entrov1 += eigen[i]*efwt/(1.0-efwt); |
| 343 |
entrov2 += log(1.0-efwt); |
| 344 |
|
| 345 |
evib += eigen[i]*0.0028591*efwt/(1.0-efwt); |
| 346 |
ezpe += 0.5*eigen[i]*0.0028591; |
| 347 |
} |
| 348 |
svib = efact*(1.438903*entrov1/temp - entrov2); |
| 349 |
smix = 2.2868*2.0*log10(cimix); |
| 350 |
stot = strans + srot + svib + smix; |
| 351 |
evib += ezpe; |
| 352 |
etot = etrans + erot + evib + emix + get_total_energy(); |
| 353 |
|
| 354 |
// compute enthalpy |
| 355 |
htrans = etrans + 0.001987*temp; |
| 356 |
hrot = erot; |
| 357 |
hvib = evib; |
| 358 |
hmix = emix; |
| 359 |
htot = htrans + hrot + hvib + hmix + get_total_energy(); |
| 360 |
// compute free energy |
| 361 |
gtrans = htrans - temp*strans*0.001; |
| 362 |
grot = hrot - temp*srot*0.001; |
| 363 |
gvib = hvib - temp*svib*0.001; |
| 364 |
gmix = hmix - temp*smix*0.001; |
| 365 |
gtot = gtrans + grot + gvib + gmix + get_total_energy(); |
| 366 |
// compute heat capacity |
| 367 |
cptrans = 1.987 + 1.987*1.5; |
| 368 |
if (symmetry.ishape == 1) |
| 369 |
cprot = 1.987; |
| 370 |
else |
| 371 |
cprot = 1.987*1.5; |
| 372 |
cpfact = 4.111/(temp*temp); |
| 373 |
for (i=0; i < mm; i++) |
| 374 |
{ |
| 375 |
wdt = fabs(eigen[i])/temp; |
| 376 |
efwt = exp(-1.43893*wdt); |
| 377 |
efwt2 = 1.0-efwt; |
| 378 |
cpvib += eigen[i]*eigen[i]*cpfact*efwt/(efwt2*efwt2); |
| 379 |
} |
| 380 |
cptot = cptrans + cprot + cpvib + cpmix; |
| 381 |
// |
| 382 |
vibdata.etot = etot; |
| 383 |
vibdata.htot = htot; |
| 384 |
vibdata.stot = stot; |
| 385 |
vibdata.gtot = gtot; |
| 386 |
vibdata.cptot = cptot; |
| 387 |
// print out |
| 388 |
/* fprintf(pcmlogfile,"\nTemperatur: %8.3f K \n",temp); |
| 389 |
fprintf(pcmlogfile,"\nZero Point Energy: %8.3f kcal/mol \n",ezpe); |
| 390 |
fprintf(pcmlogfile,"\n Energy Enthalpy Entropy Free Energy Heat Capacity\n"); |
| 391 |
fprintf(pcmlogfile,"\n kcal/mol kcal/mol eu kcal/mol cal/mol/deg\n"); |
| 392 |
fprintf(pcmlogfile,"Translational: %10.3f %10.3f %10.3f %10.3f %10.3f\n",etrans,htrans,strans,gtrans,cptrans); |
| 393 |
fprintf(pcmlogfile,"Rotational: %10.3f %10.3f %10.3f %10.3f %10.3f\n",erot,hrot,srot,grot,cprot); |
| 394 |
fprintf(pcmlogfile,"Vibrational: %10.3f %10.3f %10.3f %10.3f %10.3f\n",evib,hvib,svib,gvib,cpvib); |
| 395 |
fprintf(pcmlogfile,"Mixing: %10.3f %10.3f %10.3f %10.3f %10.3f\n",emix,hmix,smix,gmix,cpmix); |
| 396 |
fprintf(pcmlogfile,"Total: %10.3f %10.3f %10.3f %10.3f %10.3f\n",etot,htot,stot,gtot,cptot); */ |
| 397 |
|
| 398 |
// |
| 399 |
free_dvector(eigen, 0, 3*natom); |
| 400 |
free_dmatrix(vects, 0, 3*natom, 0, 3*natom); |
| 401 |
free_ivector(vibsym ,0,maxvar); |
| 402 |
free_ivector(hinit ,0,maxvar); |
| 403 |
free_ivector(hstop ,0,maxvar); |
| 404 |
free_ivector(hindex ,0,maxhess); |
| 405 |
free_dvector(hdiag ,0,maxvar); |
| 406 |
free_dvector(h ,0,maxhess); |
| 407 |
|
| 408 |
free_dmatrix(matrix ,0, maxvib, 0, maxvib); |
| 409 |
free_dvector(a ,0, maxvib); |
| 410 |
free_dvector(mass2, 0 , natom+1); |
| 411 |
free_dvector(dipole,0,maxvar); |
| 412 |
} |
| 413 |
/* =============================================== */ |
| 414 |
void assign_vibsym(int natom, char *ngrp,char *vsym,int *nsym,double **a) |
| 415 |
{ |
| 416 |
int iz; |
| 417 |
double **b; |
| 418 |
|
| 419 |
b = dmatrix (0, natom+1, 0,3); |
| 420 |
|
| 421 |
*nsym = 0; |
| 422 |
if (strcmp(ngrp,"Cs") == 0) |
| 423 |
{ |
| 424 |
if (strcmp(vsym,"Cs") == 0) |
| 425 |
*nsym = 1; // A' |
| 426 |
else |
| 427 |
*nsym = 2; // a'' |
| 428 |
} else if (strcmp(ngrp,"Ci") == 0) |
| 429 |
{ |
| 430 |
if (strcmp(vsym,"Ci") == 0) |
| 431 |
*nsym = 3; // ag |
| 432 |
else |
| 433 |
*nsym = 4; // au |
| 434 |
} else if (strcmp(ngrp,"C1") == 0) |
| 435 |
{ |
| 436 |
*nsym = 0; // a |
| 437 |
} else if (strcmp(ngrp,"C2") == 0) |
| 438 |
{ |
| 439 |
if (strcmp(vsym,"C2") == 0) |
| 440 |
*nsym = 0; // a |
| 441 |
else |
| 442 |
*nsym = 15; // b |
| 443 |
} else if (strcmp(ngrp,"C3") == 0) |
| 444 |
{ |
| 445 |
if (strcmp(vsym,"C3") == 0) |
| 446 |
*nsym = 0; // a |
| 447 |
else |
| 448 |
*nsym = 27; // e |
| 449 |
} else if (strcmp(ngrp,"C4") == 0) |
| 450 |
{ |
| 451 |
if (strcmp(vsym,"C4") == 0) |
| 452 |
*nsym = 0; // a |
| 453 |
else |
| 454 |
{ |
| 455 |
if (strcmp(vsym,"C2") == 0) |
| 456 |
*nsym = 15; // b |
| 457 |
else |
| 458 |
*nsym = 27; // e |
| 459 |
} |
| 460 |
} else if (strcmp(ngrp,"C5") == 0) |
| 461 |
{ |
| 462 |
if (strcmp(vsym,"C5") == 0) |
| 463 |
*nsym = 0; // a |
| 464 |
else |
| 465 |
*nsym = 28; // e? |
| 466 |
} else if (strcmp(ngrp,"C6") == 0) |
| 467 |
{ |
| 468 |
if (strcmp(vsym,"C6") == 0) |
| 469 |
*nsym = 0; // a |
| 470 |
else |
| 471 |
{ |
| 472 |
if (strcmp(vsym,"C3") == 0) |
| 473 |
*nsym = 15; // b |
| 474 |
else |
| 475 |
*nsym = 27; // e |
| 476 |
} |
| 477 |
} else if (strcmp(ngrp,"C2v") == 0) |
| 478 |
{ |
| 479 |
if (strcmp(vsym,"C2v") == 0) |
| 480 |
*nsym = 5; // a1 |
| 481 |
else |
| 482 |
{ |
| 483 |
if (strcmp(vsym,"C2") == 0) |
| 484 |
*nsym = 6; //a2 |
| 485 |
else |
| 486 |
{ |
| 487 |
iz = findh(a,b,3); |
| 488 |
if (iz) |
| 489 |
*nsym = 16; // b1 |
| 490 |
else |
| 491 |
*nsym = 17; // b2 |
| 492 |
} |
| 493 |
} |
| 494 |
} else if (strcmp(ngrp,"C3v") == 0) |
| 495 |
{ |
| 496 |
if (strcmp(vsym,"C3v") == 0) |
| 497 |
*nsym = 5; // a1 |
| 498 |
else |
| 499 |
{ |
| 500 |
if (strcmp(vsym,"C3") == 0) |
| 501 |
*nsym = 6; // a2 |
| 502 |
else |
| 503 |
*nsym = 27; // e |
| 504 |
} |
| 505 |
} else if (strcmp(ngrp,"C4v") == 0) |
| 506 |
{ |
| 507 |
if (strcmp(vsym,"C4v") == 0) |
| 508 |
*nsym = 5; // a1 |
| 509 |
else |
| 510 |
{ |
| 511 |
if (strcmp(vsym,"C4") == 0) |
| 512 |
*nsym = 6; // a2 |
| 513 |
else |
| 514 |
{ |
| 515 |
if (strcmp(vsym,"C2v") == 0) |
| 516 |
*nsym = 16; //b? |
| 517 |
else |
| 518 |
*nsym = 27; // e |
| 519 |
} |
| 520 |
} |
| 521 |
} else if (strcmp(ngrp,"C5v") == 0) |
| 522 |
{ |
| 523 |
if (strcmp(vsym,"C5v") == 0) |
| 524 |
*nsym = 5; // a1 |
| 525 |
else |
| 526 |
{ |
| 527 |
if (strcmp(vsym,"C5") == 0) |
| 528 |
*nsym = 6; // a2 |
| 529 |
else |
| 530 |
*nsym = 28; // e? |
| 531 |
} |
| 532 |
} else if (strcmp(ngrp,"C6v") == 0) |
| 533 |
{ |
| 534 |
if (strcmp(vsym,"C6v") == 0) |
| 535 |
*nsym = 5; // a1 |
| 536 |
else |
| 537 |
{ |
| 538 |
if (strcmp(vsym,"C6") == 0) |
| 539 |
*nsym = 6; // a2 |
| 540 |
else |
| 541 |
{ |
| 542 |
if (strcmp(vsym,"C3v") == 0) |
| 543 |
*nsym = 16; // b? |
| 544 |
else |
| 545 |
*nsym = 28; // e? |
| 546 |
} |
| 547 |
} |
| 548 |
} else if (strcmp(ngrp,"C2h") == 0) |
| 549 |
{ |
| 550 |
if (strcmp(vsym,"C2h") == 0) |
| 551 |
*nsym = 3; // ag |
| 552 |
else |
| 553 |
{ |
| 554 |
if (strcmp(vsym,"C2") == 0) |
| 555 |
*nsym = 4; // au |
| 556 |
else |
| 557 |
{ |
| 558 |
if (strcmp(vsym,"Ci") == 0) |
| 559 |
*nsym = 19; // bg |
| 560 |
else |
| 561 |
*nsym = 20; // bu |
| 562 |
} |
| 563 |
} |
| 564 |
} else if (strcmp(ngrp,"C3h") == 0) |
| 565 |
{ |
| 566 |
if (strcmp(vsym,"C3h") == 0) |
| 567 |
*nsym = 1; // a' |
| 568 |
else |
| 569 |
{ |
| 570 |
if (strcmp(vsym,"C3") == 0) |
| 571 |
*nsym = 2; // a" |
| 572 |
else |
| 573 |
{ |
| 574 |
if (strcmp(vsym,"Cs") == 0) |
| 575 |
*nsym = 31; // e' |
| 576 |
else |
| 577 |
*nsym = 32; // e" |
| 578 |
} |
| 579 |
} |
| 580 |
} else if (strcmp(ngrp,"C4h") == 0) |
| 581 |
{ |
| 582 |
if (strcmp(vsym,"C4h") == 0) |
| 583 |
*nsym = 3; // ag |
| 584 |
else |
| 585 |
{ |
| 586 |
if (strcmp(vsym,"C2h") == 0) |
| 587 |
*nsym = 19; // Bg |
| 588 |
else |
| 589 |
{ |
| 590 |
if (strcmp(vsym,"C4") == 0) |
| 591 |
*nsym = 4; // au |
| 592 |
else |
| 593 |
{ |
| 594 |
if (strcmp(vsym,"S4") == 0) |
| 595 |
*nsym = 20; // bu |
| 596 |
else |
| 597 |
{ |
| 598 |
iz = findi(a,b); |
| 599 |
if (iz) |
| 600 |
*nsym = 33 ; // eg |
| 601 |
else |
| 602 |
*nsym = 34 ; // eu |
| 603 |
} |
| 604 |
} |
| 605 |
} |
| 606 |
} |
| 607 |
} else if (strcmp(ngrp,"C5h") == 0) |
| 608 |
{ |
| 609 |
if (strcmp(vsym,"C5h") == 0) |
| 610 |
*nsym = 1; // a' |
| 611 |
else |
| 612 |
{ |
| 613 |
if (strcmp(vsym,"C5") == 0) |
| 614 |
*nsym = 2; // a" |
| 615 |
else |
| 616 |
{ |
| 617 |
if (strcmp(vsym,"Cs") == 0) |
| 618 |
*nsym = 35; // e?' |
| 619 |
else |
| 620 |
*nsym = 36; // e?" |
| 621 |
} |
| 622 |
} |
| 623 |
} else if (strcmp(ngrp,"C6h") == 0) |
| 624 |
{ |
| 625 |
if (strcmp(vsym,"C6h") == 0) |
| 626 |
*nsym = 3; // ag |
| 627 |
else |
| 628 |
{ |
| 629 |
if (strcmp(vsym,"C6") == 0) |
| 630 |
*nsym = 4; // au |
| 631 |
else |
| 632 |
{ |
| 633 |
if (strcmp(vsym,"S6") == 0) |
| 634 |
*nsym = 19; // bg |
| 635 |
else |
| 636 |
{ |
| 637 |
if (strcmp(vsym,"C3h") == 0) |
| 638 |
*nsym = 20; // bu |
| 639 |
else |
| 640 |
{ |
| 641 |
if (strcmp(vsym,"C2") == 0) |
| 642 |
{ |
| 643 |
iz = findi(a,b); |
| 644 |
if (iz) |
| 645 |
*nsym = 41 ; // e2g |
| 646 |
else |
| 647 |
*nsym = 42 ; // e2u |
| 648 |
} else |
| 649 |
{ |
| 650 |
iz = findi(a,b); |
| 651 |
if (iz) |
| 652 |
*nsym = 39; // e1g |
| 653 |
else |
| 654 |
*nsym = 40; // e1u |
| 655 |
} |
| 656 |
} |
| 657 |
} |
| 658 |
} |
| 659 |
} |
| 660 |
} else if (strcmp(ngrp,"D2") == 0) |
| 661 |
{ |
| 662 |
if (strcmp(vsym,"D2") == 0) |
| 663 |
*nsym = 0; // a |
| 664 |
else |
| 665 |
{ |
| 666 |
if (strcmp(vsym,"C2") == 0) |
| 667 |
*nsym = 16; // b1 or b2 |
| 668 |
} |
| 669 |
} else if (strcmp(ngrp,"D3") == 0) |
| 670 |
{ |
| 671 |
if (strcmp(vsym,"D3") == 0) |
| 672 |
*nsym = 5; // a1 |
| 673 |
else |
| 674 |
{ |
| 675 |
if (strcmp(vsym,"C3") == 0) |
| 676 |
*nsym = 6; // a2 |
| 677 |
else |
| 678 |
*nsym = 27; // e |
| 679 |
} |
| 680 |
} else if (strcmp(ngrp,"D4") == 0) |
| 681 |
{ |
| 682 |
if (strcmp(vsym,"D4") == 0) |
| 683 |
*nsym = 5; // a1 |
| 684 |
else |
| 685 |
{ |
| 686 |
if (strcmp(vsym,"C4") == 0) |
| 687 |
*nsym = 6; // a2 |
| 688 |
else |
| 689 |
{ |
| 690 |
if (strcmp(vsym,"C1") == 0) |
| 691 |
*nsym = 27; // e |
| 692 |
else |
| 693 |
{ |
| 694 |
if (strcmp(vsym,"D2") == 0) |
| 695 |
*nsym = 16; // b1 |
| 696 |
else |
| 697 |
*nsym = 17; // b2 |
| 698 |
} |
| 699 |
} |
| 700 |
} |
| 701 |
} else if (strcmp(ngrp,"D5") == 0) |
| 702 |
{ |
| 703 |
if (strcmp(vsym,"D5") == 0) |
| 704 |
*nsym = 5; // a1 |
| 705 |
else |
| 706 |
{ |
| 707 |
if (strcmp(vsym,"C5") == 0) |
| 708 |
*nsym = 6; // a2 |
| 709 |
else |
| 710 |
*nsym = 28; // e? |
| 711 |
} |
| 712 |
} else if (strcmp(ngrp,"D6") == 0) |
| 713 |
{ |
| 714 |
if (strcmp(vsym,"D6") == 0) |
| 715 |
*nsym = 5; // a1 |
| 716 |
else |
| 717 |
{ |
| 718 |
if (strcmp(vsym,"C6") == 0) |
| 719 |
*nsym = 6; // a2 |
| 720 |
else |
| 721 |
{ |
| 722 |
if (strcmp(vsym,"D3") == 0) |
| 723 |
*nsym = 16; // b1 |
| 724 |
else |
| 725 |
{ |
| 726 |
if (strcmp(vsym,"C3") == 0) |
| 727 |
*nsym = 17; // b2 |
| 728 |
else |
| 729 |
{ |
| 730 |
if (strcmp(vsym,"C2") == 0) |
| 731 |
*nsym = 29; // e2 |
| 732 |
else |
| 733 |
*nsym = 28; // e1 |
| 734 |
} |
| 735 |
} |
| 736 |
} |
| 737 |
} |
| 738 |
} else if (strcmp(ngrp,"D2h") == 0) |
| 739 |
{ |
| 740 |
if (strcmp(vsym,"D2h") == 0) |
| 741 |
*nsym = 3; // ag |
| 742 |
else |
| 743 |
{ |
| 744 |
if (strcmp(vsym,"D2") == 0) |
| 745 |
*nsym = 4; // au |
| 746 |
else |
| 747 |
{ |
| 748 |
iz = findi(a,b); |
| 749 |
if (iz) |
| 750 |
*nsym = 21; // b1g |
| 751 |
else |
| 752 |
*nsym = 22; // b1u? |
| 753 |
} |
| 754 |
} |
| 755 |
} else if (strcmp(ngrp,"D3h") == 0) |
| 756 |
{ |
| 757 |
if (strcmp(vsym,"D3h") == 0) |
| 758 |
*nsym = 5; // a1 |
| 759 |
else |
| 760 |
{ |
| 761 |
if (strcmp(vsym,"C3h") == 0) |
| 762 |
*nsym = 6; // a2 |
| 763 |
else |
| 764 |
{ |
| 765 |
if (strcmp(vsym,"Cs") == 0) |
| 766 |
*nsym = 31; // e' |
| 767 |
else |
| 768 |
{ |
| 769 |
if (strcmp(vsym,"D3") == 0) |
| 770 |
*nsym = 5; // a1 |
| 771 |
else |
| 772 |
{ |
| 773 |
if (strcmp(vsym,"C3v") == 0) |
| 774 |
*nsym = 10; // a2" |
| 775 |
else |
| 776 |
*nsym = 32; // e" |
| 777 |
} |
| 778 |
} |
| 779 |
} |
| 780 |
} |
| 781 |
} else if (strcmp(ngrp,"D4h") == 0) |
| 782 |
{ |
| 783 |
if (strcmp(vsym,"D4h") == 0) |
| 784 |
*nsym = 11; // a1g |
| 785 |
else |
| 786 |
{ |
| 787 |
if (strcmp(vsym,"C4h") == 0) |
| 788 |
*nsym = 13; // a2g |
| 789 |
else |
| 790 |
{ |
| 791 |
if (strcmp(vsym,"D4") == 0) |
| 792 |
*nsym = 12; // a1u |
| 793 |
else |
| 794 |
{ |
| 795 |
if (strcmp(vsym,"C4v") == 0) |
| 796 |
*nsym = 14; // a2u |
| 797 |
else |
| 798 |
{ |
| 799 |
iz = findi(a,b); |
| 800 |
if (iz) |
| 801 |
{ |
| 802 |
if (strcmp(vsym,"D2h") == 0) |
| 803 |
*nsym = 21; // b1g |
| 804 |
else |
| 805 |
*nsym = 33; // eg |
| 806 |
} else |
| 807 |
{ |
| 808 |
if (strcmp(vsym,"D2d") == 0) |
| 809 |
*nsym = 22; // b?u |
| 810 |
else |
| 811 |
*nsym = 34; //eu |
| 812 |
} |
| 813 |
} |
| 814 |
} |
| 815 |
} |
| 816 |
} |
| 817 |
} else if (strcmp(ngrp,"D5h") == 0) |
| 818 |
{ |
| 819 |
if (strcmp(vsym,"D5h") == 0) |
| 820 |
*nsym = 7; // a1' |
| 821 |
else |
| 822 |
{ |
| 823 |
if (strcmp(vsym,"C5h") == 0) |
| 824 |
*nsym = 8; // a2' |
| 825 |
else |
| 826 |
{ |
| 827 |
if (strcmp(vsym,"D5") == 0) |
| 828 |
*nsym = 9; // a1'' |
| 829 |
else |
| 830 |
{ |
| 831 |
if (strcmp(vsym,"C5v") == 0) |
| 832 |
*nsym = 10; // a2'' |
| 833 |
else |
| 834 |
*nsym = 36; // e" |
| 835 |
} |
| 836 |
} |
| 837 |
} |
| 838 |
} else if (strcmp(ngrp,"D6h") == 0) |
| 839 |
{ |
| 840 |
if (strcmp(vsym,"D6h") == 0) |
| 841 |
*nsym = 11; // a1g |
| 842 |
else |
| 843 |
{ |
| 844 |
if (strcmp(vsym,"C6h") == 0) |
| 845 |
*nsym = 13; // a2g |
| 846 |
else |
| 847 |
{ |
| 848 |
if (strcmp(vsym,"D3d") == 0) |
| 849 |
*nsym = 21; // b?g |
| 850 |
else |
| 851 |
{ |
| 852 |
if (strcmp(vsym,"D6") == 0) |
| 853 |
*nsym = 12; // a1u |
| 854 |
else |
| 855 |
{ |
| 856 |
if (strcmp(vsym,"C6v") == 0) |
| 857 |
*nsym = 14; // a2u |
| 858 |
else |
| 859 |
{ |
| 860 |
if (strcmp(vsym,"D3h") == 0) |
| 861 |
*nsym = 22; // b?u |
| 862 |
else |
| 863 |
{ |
| 864 |
if ( strcmp(vsym,"C2") == 0 || strcmp(vsym,"D2") == 0 || |
| 865 |
strcmp(vsym,"C2h") == 0 ) |
| 866 |
{ |
| 867 |
iz = findi(a,b); |
| 868 |
if (iz) |
| 869 |
*nsym = 41; // e2g |
| 870 |
else |
| 871 |
*nsym = 42; // e2u |
| 872 |
} else |
| 873 |
{ |
| 874 |
iz = findi(a,b); |
| 875 |
if (iz) |
| 876 |
*nsym = 39; // e1g |
| 877 |
else |
| 878 |
*nsym = 40; // e1u |
| 879 |
} |
| 880 |
} |
| 881 |
} |
| 882 |
} |
| 883 |
} |
| 884 |
} |
| 885 |
} |
| 886 |
} else if (strcmp(ngrp,"D2d") == 0) |
| 887 |
{ |
| 888 |
if (strcmp(vsym,"D2d") == 0 ) |
| 889 |
*nsym = 5; // a1 |
| 890 |
else |
| 891 |
{ |
| 892 |
if (strcmp(vsym,"S4") == 0) |
| 893 |
*nsym = 6; // a2 |
| 894 |
else |
| 895 |
{ |
| 896 |
if (strcmp(vsym,"D2") == 0) |
| 897 |
*nsym = 16; // b1 |
| 898 |
else |
| 899 |
{ |
| 900 |
if (strcmp(vsym,"C2v") == 0) |
| 901 |
*nsym = 17; // b2 |
| 902 |
else |
| 903 |
*nsym = 27; // e |
| 904 |
} |
| 905 |
} |
| 906 |
} |
| 907 |
} else if (strcmp(ngrp,"D3d") == 0) |
| 908 |
{ |
| 909 |
iz = findi(a,b); |
| 910 |
if (iz) |
| 911 |
{ |
| 912 |
if (strcmp(vsym,"D3d") == 0 ) |
| 913 |
*nsym = 11; // a1g |
| 914 |
else |
| 915 |
{ |
| 916 |
if (strcmp(vsym,"S6") == 0 ) |
| 917 |
*nsym = 13; // a2g |
| 918 |
else |
| 919 |
*nsym = 33; // eg |
| 920 |
} |
| 921 |
} else |
| 922 |
{ |
| 923 |
if (strcmp(vsym,"D3") == 0 ) |
| 924 |
*nsym = 12; // a1u |
| 925 |
else |
| 926 |
{ |
| 927 |
if (strcmp(vsym,"C3v") == 0 ) |
| 928 |
*nsym = 14; // a2u |
| 929 |
else |
| 930 |
*nsym = 34; // eu |
| 931 |
} |
| 932 |
} |
| 933 |
} else if (strcmp(ngrp,"D4d") == 0) |
| 934 |
{ |
| 935 |
if (strcmp(vsym,"D4d") == 0 ) |
| 936 |
*nsym = 5; // a1 |
| 937 |
else |
| 938 |
{ |
| 939 |
if (strcmp(vsym,"S8") == 0) |
| 940 |
*nsym = 6; // a2 |
| 941 |
else |
| 942 |
{ |
| 943 |
if (strcmp(vsym,"D4") == 0) |
| 944 |
*nsym = 16; // b1 |
| 945 |
else |
| 946 |
{ |
| 947 |
if (strcmp(vsym,"C4v") == 0) |
| 948 |
*nsym = 17; // b2 |
| 949 |
else |
| 950 |
*nsym = 27; // e |
| 951 |
} |
| 952 |
} |
| 953 |
} |
| 954 |
} else if (strcmp(ngrp,"D5d") == 0) |
| 955 |
{ |
| 956 |
iz = findi(a,b); |
| 957 |
if (iz) |
| 958 |
{ |
| 959 |
if (strcmp(vsym,"D5d") == 0 ) |
| 960 |
*nsym = 11; // a1g |
| 961 |
else |
| 962 |
{ |
| 963 |
if (strcmp(vsym,"S10") == 0 ) |
| 964 |
*nsym = 13; // a2g |
| 965 |
else |
| 966 |
*nsym = 33; // eg |
| 967 |
} |
| 968 |
} else |
| 969 |
{ |
| 970 |
if (strcmp(vsym,"D5") == 0 ) |
| 971 |
*nsym = 12; // a1u |
| 972 |
else |
| 973 |
{ |
| 974 |
if (strcmp(vsym,"C5v") == 0 ) |
| 975 |
*nsym = 14; // a2u |
| 976 |
else |
| 977 |
*nsym = 34; // eu |
| 978 |
} |
| 979 |
} |
| 980 |
} else if (strcmp(ngrp,"D6d") == 0) |
| 981 |
{ |
| 982 |
if (strcmp(vsym,"D6d") == 0 ) |
| 983 |
*nsym = 5; // a1 |
| 984 |
else |
| 985 |
{ |
| 986 |
if (strcmp(vsym,"S12") == 0) |
| 987 |
*nsym = 6; // a2 |
| 988 |
else |
| 989 |
{ |
| 990 |
if (strcmp(vsym,"D6") == 0) |
| 991 |
*nsym = 16; // b1 |
| 992 |
else |
| 993 |
{ |
| 994 |
if (strcmp(vsym,"C6v") == 0) |
| 995 |
*nsym = 17; // b2 |
| 996 |
else |
| 997 |
*nsym = 27; // e |
| 998 |
} |
| 999 |
} |
| 1000 |
} |
| 1001 |
} else if (strcmp(ngrp,"S4") == 0) |
| 1002 |
{ |
| 1003 |
if (strcmp(vsym,"S4") == 0 ) |
| 1004 |
*nsym = 0; // a |
| 1005 |
else |
| 1006 |
{ |
| 1007 |
if (strcmp(vsym,"C2") == 0) |
| 1008 |
*nsym = 15; // b |
| 1009 |
else |
| 1010 |
*nsym = 27; // e |
| 1011 |
} |
| 1012 |
} else if (strcmp(ngrp,"S6") == 0) |
| 1013 |
{ |
| 1014 |
iz = findi(a,b); |
| 1015 |
if (iz) |
| 1016 |
{ |
| 1017 |
if (strcmp(vsym,"S6") == 0 ) |
| 1018 |
*nsym = 3; // ag |
| 1019 |
else |
| 1020 |
*nsym = 33; // eg |
| 1021 |
} else |
| 1022 |
{ |
| 1023 |
if (strcmp(vsym,"C3") == 0 ) |
| 1024 |
*nsym = 4; // au |
| 1025 |
else |
| 1026 |
*nsym = 34; // eu |
| 1027 |
} |
| 1028 |
} else if (strcmp(ngrp,"S8") == 0) |
| 1029 |
{ |
| 1030 |
if (strcmp(vsym,"S8") == 0 ) |
| 1031 |
*nsym = 0; // a |
| 1032 |
else |
| 1033 |
{ |
| 1034 |
if (strcmp(vsym,"C4") == 0) |
| 1035 |
*nsym = 15; // b |
| 1036 |
else |
| 1037 |
*nsym = 27; // e |
| 1038 |
} |
| 1039 |
} else if (strcmp(ngrp,"T") == 0) |
| 1040 |
{ |
| 1041 |
if (strcmp(vsym,"T") == 0 || strcmp(vsym,"C3") == 0) |
| 1042 |
*nsym = 0; // a |
| 1043 |
else |
| 1044 |
{ |
| 1045 |
if (strcmp(vsym,"D2") == 0 || strcmp(vsym,"C2") == 0) |
| 1046 |
*nsym = 27; // e |
| 1047 |
else |
| 1048 |
*nsym = 43; // t |
| 1049 |
} |
| 1050 |
} else if (strcmp(ngrp,"Th") == 0) |
| 1051 |
{ |
| 1052 |
if (strcmp(vsym,"Th") == 0) |
| 1053 |
*nsym = 3; // ag |
| 1054 |
else |
| 1055 |
{ |
| 1056 |
if (strcmp(vsym,"T") == 0) |
| 1057 |
*nsym = 4; // au |
| 1058 |
else |
| 1059 |
{ |
| 1060 |
iz = findi(a,b); |
| 1061 |
if (iz) |
| 1062 |
{ |
| 1063 |
if (strcmp(vsym,"D2h") == 0 || strcmp(vsym,"D2") == 0) |
| 1064 |
*nsym = 33; // Eg |
| 1065 |
else |
| 1066 |
*nsym = 44; // Tg |
| 1067 |
} else |
| 1068 |
{ |
| 1069 |
if (strcmp(vsym,"D2") == 0 || strcmp(vsym,"C2") == 0) |
| 1070 |
*nsym = 34; // eu |
| 1071 |
else |
| 1072 |
*nsym = 45; // Tu |
| 1073 |
} |
| 1074 |
} |
| 1075 |
} |
| 1076 |
} else if (strcmp(ngrp,"Td") == 0) |
| 1077 |
{ |
| 1078 |
if (strcmp(vsym,"Td") == 0) |
| 1079 |
*nsym = 5; // a1 |
| 1080 |
else |
| 1081 |
{ |
| 1082 |
if (strcmp(vsym,"T") == 0) |
| 1083 |
*nsym = 6; // a2 |
| 1084 |
else |
| 1085 |
{ |
| 1086 |
if (strcmp(vsym,"D2") == 0 || strcmp(vsym,"D2d") == 0) |
| 1087 |
*nsym = 27; // e |
| 1088 |
else |
| 1089 |
*nsym = 43; // T |
| 1090 |
} |
| 1091 |
} |
| 1092 |
} else if (strcmp(ngrp,"O") == 0) |
| 1093 |
{ |
| 1094 |
if (strcmp(vsym,"O") == 0) |
| 1095 |
*nsym = 5; // a1 |
| 1096 |
else |
| 1097 |
{ |
| 1098 |
if (strcmp(vsym,"T") == 0) |
| 1099 |
*nsym = 6; // a2 |
| 1100 |
else |
| 1101 |
{ |
| 1102 |
if (strcmp(vsym,"D2") == 0) |
| 1103 |
*nsym = 27; // e |
| 1104 |
else |
| 1105 |
*nsym = 43; // T |
| 1106 |
} |
| 1107 |
} |
| 1108 |
} |
| 1109 |
free_dmatrix(b ,0, natom+1, 0,3); |
| 1110 |
} |
| 1111 |
// ====================== |
| 1112 |
void tred2(double **a,int n, double *d, double *e) |
| 1113 |
{ |
| 1114 |
|
| 1115 |
int i,j,k,l, nn; |
| 1116 |
double scale, hh, h, g, f; |
| 1117 |
|
| 1118 |
nn = n-1; |
| 1119 |
for (i= nn; i >= 1; i--) |
| 1120 |
{ |
| 1121 |
l = i - 1; |
| 1122 |
h = scale = 0.0; |
| 1123 |
if (l > 0) |
| 1124 |
{ |
| 1125 |
for (k=0; k <= l; k++) |
| 1126 |
scale += fabs(a[i][k]); |
| 1127 |
if (scale == 0.0) |
| 1128 |
e[i] = a[i][l]; |
| 1129 |
else |
| 1130 |
{ |
| 1131 |
for (k=0; k <= l; k++) |
| 1132 |
{ |
| 1133 |
a[i][k] /= scale; |
| 1134 |
h += a[i][k]*a[i][k]; |
| 1135 |
} |
| 1136 |
f = a[i][l]; |
| 1137 |
g = f>0 ? -sqrt(h) : sqrt(h); |
| 1138 |
e[i] = scale*g; |
| 1139 |
h -= f*g; |
| 1140 |
a[i][l] = f-g; |
| 1141 |
f = 0.0; |
| 1142 |
for (j=0; j <= l; j++) |
| 1143 |
{ |
| 1144 |
a[j][i] = a[i][j]/h; |
| 1145 |
g = 0.0; |
| 1146 |
for (k=0; k <= j; k++) |
| 1147 |
g += a[j][k]*a[i][k]; |
| 1148 |
for (k = j+1; k <= l; k++) |
| 1149 |
g += a[k][j]*a[i][k]; |
| 1150 |
e[j] = g/h; |
| 1151 |
f += e[j]*a[i][j]; |
| 1152 |
} |
| 1153 |
hh = f/(h+h); |
| 1154 |
for (j=0; j <= l; j++) |
| 1155 |
{ |
| 1156 |
f = a[i][j]; |
| 1157 |
e[j] = g = e[j] - hh*f; |
| 1158 |
for (k=0; k <= j; k++) |
| 1159 |
a[j][k] -= (f*e[k]+g*a[i][k]); |
| 1160 |
} |
| 1161 |
} |
| 1162 |
}else |
| 1163 |
e[i] = a[i][l]; |
| 1164 |
d[i] = h; |
| 1165 |
} |
| 1166 |
d[0] = 0.0; |
| 1167 |
e[0] = 0.0; |
| 1168 |
for (i=0; i < n; i++) |
| 1169 |
{ |
| 1170 |
l = i - 1; |
| 1171 |
if (i > 0) |
| 1172 |
{ |
| 1173 |
for (j=0; j <= l; j++) |
| 1174 |
{ |
| 1175 |
g = 0.0; |
| 1176 |
for (k=0; k <= l; k++) |
| 1177 |
g += a[i][k]*a[k][j]; |
| 1178 |
for (k=0; k <= l; k++) |
| 1179 |
a[k][j] -= g*a[k][i]; |
| 1180 |
} |
| 1181 |
} |
| 1182 |
d[i] = a[i][i]; |
| 1183 |
a[i][i] = 1.0; |
| 1184 |
for (j=0; j <= l; j++) |
| 1185 |
{ |
| 1186 |
a[j][i] = a[i][j] = 0.0; |
| 1187 |
} |
| 1188 |
} |
| 1189 |
} |
| 1190 |
/* =========================================== */ |
| 1191 |
void tqli(double *d, double *e, int n, double **z) |
| 1192 |
{ |
| 1193 |
int m,l,iter,i,k,j; |
| 1194 |
double s,r,p,g,f,dd,c,b; |
| 1195 |
|
| 1196 |
for (i=1; i < n; i++) |
| 1197 |
e[i-1] = e[i]; |
| 1198 |
e[n-1] = 0.0; |
| 1199 |
|
| 1200 |
for (l=0; l < n; l++) |
| 1201 |
{ |
| 1202 |
iter = 0; |
| 1203 |
do |
| 1204 |
{ |
| 1205 |
for (m=l; m < n-1; m++) |
| 1206 |
{ |
| 1207 |
dd = fabs(d[m]) + fabs(d[m+1]); |
| 1208 |
if (fabs(e[m])+dd == dd) break; |
| 1209 |
} |
| 1210 |
if (m!= l) |
| 1211 |
{ |
| 1212 |
if (iter++ == 30) |
| 1213 |
{ |
| 1214 |
fprintf(pcmlogfile,"Error in tqli\n"); |
| 1215 |
message_alert("Error in Tqli","Error"); |
| 1216 |
return; |
| 1217 |
} |
| 1218 |
g = (d[l+1]-d[l])/(2.0*e[l]); |
| 1219 |
r = sqrt((g*g)+1.0); |
| 1220 |
g = d[m]-d[l]+e[l]/(g+SIGN(r,g)); |
| 1221 |
s = c = 1.0; |
| 1222 |
p = 0.0; |
| 1223 |
for (i=m-1; i >= l; i--) |
| 1224 |
{ |
| 1225 |
f = s*e[i]; |
| 1226 |
b = c*e[i]; |
| 1227 |
if (fabs(f) >= fabs(g)) |
| 1228 |
{ |
| 1229 |
c = g/f; |
| 1230 |
r = sqrt((c*c)+1.0); |
| 1231 |
e[i+1] = f*r; |
| 1232 |
c *= (s=1.0/r); |
| 1233 |
} else |
| 1234 |
{ |
| 1235 |
s = f/g; |
| 1236 |
r = sqrt((s*s)+1.0); |
| 1237 |
e[i+1] = g*r; |
| 1238 |
s *= (c=1.0/r); |
| 1239 |
} |
| 1240 |
g = d[i+1]-p; |
| 1241 |
r = (d[i]-g)*s+2.0*c*b; |
| 1242 |
p = s*r; |
| 1243 |
d[i+1] = g+p; |
| 1244 |
g = c*r-b; |
| 1245 |
for (k=0; k < n; k++) |
| 1246 |
{ |
| 1247 |
f = z[k][i+1]; |
| 1248 |
z[k][i+1] = s*z[k][i]+c*f; |
| 1249 |
z[k][i] = c*z[k][i]-s*f; |
| 1250 |
} |
| 1251 |
} |
| 1252 |
d[l] = d[l]-p; |
| 1253 |
e[l] = g; |
| 1254 |
e[m] = 0.0; |
| 1255 |
} |
| 1256 |
} while (m!= l); |
| 1257 |
} |
| 1258 |
// sort d and z |
| 1259 |
for (i=0; i < n; i++) |
| 1260 |
{ |
| 1261 |
p = d[k=i]; |
| 1262 |
for (j=i+1; j < n; j++) |
| 1263 |
if (d[j] >= p) p = d[k=j]; |
| 1264 |
if (k != i) |
| 1265 |
{ |
| 1266 |
d[k] = d[i]; |
| 1267 |
d[i] = p; |
| 1268 |
for (j=0; j < n; j++) |
| 1269 |
{ |
| 1270 |
p = z[j][i]; |
| 1271 |
z[j][i] = z[j][k]; |
| 1272 |
z[j][k] = p; |
| 1273 |
} |
| 1274 |
} |
| 1275 |
} |
| 1276 |
} |
