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42 lines
962 B
C
42 lines
962 B
C
#include <math.h>
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#include <stdlib.h>
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/*normalizes anisotropy axes*/
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void axes(double *ap,double *scf,int N)
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{
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double sclpdt, r, eps = 1.E-6;
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int i,j,k;
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for (k = 0; k < N; k++) {
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r = sqrt(ap[9*k]*ap[9*k]+ap[9*k+1]*ap[9*k+1]+ap[9*k+2]*ap[9*k+2]);
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ap[9*k] /= r;
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ap[9*k+1] /= r;
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ap[9*k+2] /= r;
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sclpdt = ap[9*k]*ap[9*k+3]+ap[9*k+1]*ap[9*k+4]+ap[9*k+2]*ap[9*k+5];
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if (sclpdt > eps) {
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printf("Non orthogonal axes");
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exit;
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} else {
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r = sqrt(ap[9*k+3]*ap[9*k+3]+ap[9*k+4]*ap[9*k+4]+ap[9*k+5]*ap[9*k+5]);
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ap[9*k+3] /= r;
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ap[9*k+4] /= r;
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ap[9*k+5] /= r;
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ap[9*k+6] = ap[9*k+1]*ap[9*k+5]-ap[9*k+2]*ap[9*k+4];
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ap[9*k+7] = ap[9*k+2]*ap[9*k+3]-ap[9*k]*ap[9*k+5];
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ap[9*k+8] = ap[9*k]*ap[9*k+4]-ap[9*k+1]*ap[9*k+3];
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for (i=0; i<3; i++) {
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for (j=0; j<3; j++) {
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if (scf[3*k+j] == 0.)
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scf[3*k+j] = 1.;
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ap[9*k+3*j+i] /= scf[3*k+j];
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}
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}
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}
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}
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return;
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}
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