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#define EXTERN extern |
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "asnsym.h" |
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#include "utility.h" |
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static void tred2(double **,int , double *, double *); |
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static void tqli(double *,double *,int ,double **); |
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static void assign_vibsym(char *,char *,int *,double **); |
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static void assign_vibsym(int, char *,char *,int *,double **); |
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double get_total_energy(void); |
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void hessian(int, double *,int *, int *, int *,double *); |
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void vibrate(int natom,double *atomwt,double *x,double *y,double *z,double *charge); |
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//void vibcharge_dipole(double **); |
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//void vibdipole_dipole(double **); |
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void vibrate() |
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void vibrate(int natom,double *atomwt,double *x,double *y,double *z,double *charge) |
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{ |
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int i, k, j, ii, jj, nsym,imix,mm; |
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int maxvar, maxhess, ihess, nfreq, maxvib; |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom.atomwt[i] <= 0.0) |
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atom.atomwt[i] = 0.001; |
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if (atomwt[i] <= 0.0) |
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atomwt[i] = 0.001; |
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} |
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maxvar = 3*natom; |
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dipole = dvector(0,maxvar); |
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for (i=1; i <= natom; i++) |
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mass2[i] = sqrt(atom.atomwt[i]); |
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mass2[i] = sqrt(atomwt[i]); |
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hesscut = 0.0; |
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hessian(maxhess, h, hinit, hstop, hindex, hdiag); |
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for (i=0; i < maxvar; i++) |
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{ |
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jj = i/3 + 1; |
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matrix[i][i] = hdiag[i]/atom.atomwt[jj]; |
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matrix[i][i] = hdiag[i]/atomwt[jj]; |
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ii = i; |
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for (k = hinit[i]; k < hstop[i]; k++) |
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{ |
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// get overall molecular symmetry |
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for (i=1; i <= natom; i++) |
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{ |
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acoord[i][0] = atom.x[i]; |
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acoord[i][1] = atom.y[i]; |
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acoord[i][2] = atom.z[i]; |
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acoord[i][0] = x[i]; |
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acoord[i][1] = y[i]; |
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acoord[i][2] = z[i]; |
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} |
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strcpy(ngrp," "); |
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ptgrp(2,ngrp,acoord); |
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{ |
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strcpy(vsym," "); |
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k = j/3 + 1; |
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acoord[k][0] = atom.x[k] + matrix[j][i]; |
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acoord[k][1] = atom.y[k] + matrix[j+1][i]; |
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acoord[k][2] = atom.z[k] + matrix[j+2][i]; |
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dqx += atom.charge[k]*matrix[j][i]; |
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dqy += atom.charge[k]*matrix[j+1][i]; |
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dqz += atom.charge[k]*matrix[j+2][i]; |
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acoord[k][0] = x[k] + matrix[j][i]; |
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acoord[k][1] = y[k] + matrix[j+1][i]; |
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acoord[k][2] = z[k] + matrix[j+2][i]; |
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dqx += charge[k]*matrix[j][i]; |
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dqy += charge[k]*matrix[j+1][i]; |
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dqz += charge[k]*matrix[j+2][i]; |
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} |
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ptgrp(1,vsym,acoord); |
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assign_vibsym(ngrp,vsym,&nsym,acoord); |
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assign_vibsym(natom,ngrp,vsym,&nsym,acoord); |
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vibsym[i] = nsym; |
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} |
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temp = 298.15; |
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mass = 0.0; |
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for (i=1; i <= natom; i++) |
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mass += atom.atomwt[i]; |
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mass += atomwt[i]; |
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efact = 1.987; |
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cnosym = symmetry.numsym; |
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cimix = (double)imix; |
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free_dvector(dipole,0,maxvar); |
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} |
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/* =============================================== */ |
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void assign_vibsym(char *ngrp,char *vsym,int *nsym,double **a) |
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void assign_vibsym(int natom, char *ngrp,char *vsym,int *nsym,double **a) |
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{ |
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int iz; |
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double **b; |
