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37 /* This file is completely threadsafe - keep it that way! */
42 #include "gromacs/utility/fatalerror.h"
43 #include "gromacs/utility/smalloc.h"
46 void do_rotate(double **a, int i, int j, int k, int l, double tau, double s)
51 a[i][j] = g - s * (h + g * tau);
52 a[k][l] = h + s * (g - h * tau);
55 void jacobi(double **a, int n, double d[], double **v, int *nrot)
59 double tresh, theta, tau, t, sm, s, h, g, c, *b, *z;
63 for (ip = 0; ip < n; ip++)
65 for (iq = 0; iq < n; iq++)
71 for (ip = 0; ip < n; ip++)
73 b[ip] = d[ip] = a[ip][ip];
77 for (i = 1; i <= 50; i++)
80 for (ip = 0; ip < n-1; ip++)
82 for (iq = ip+1; iq < n; iq++)
84 sm += fabs(a[ip][iq]);
101 for (ip = 0; ip < n-1; ip++)
103 for (iq = ip+1; iq < n; iq++)
105 g = 100.0*fabs(a[ip][iq]);
106 if (i > 4 && fabs(d[ip])+g == fabs(d[ip])
107 && fabs(d[iq])+g == fabs(d[iq]))
111 else if (fabs(a[ip][iq]) > tresh)
114 if (fabs(h)+g == fabs(h))
120 theta = 0.5*h/(a[ip][iq]);
121 t = 1.0/(fabs(theta)+sqrt(1.0+theta*theta));
136 for (j = 0; j < ip; j++)
138 do_rotate(a, j, ip, j, iq, tau, s);
140 for (j = ip+1; j < iq; j++)
142 do_rotate(a, ip, j, j, iq, tau, s);
144 for (j = iq+1; j < n; j++)
146 do_rotate(a, ip, j, iq, j, tau, s);
148 for (j = 0; j < n; j++)
150 do_rotate(v, j, ip, j, iq, tau, s);
156 for (ip = 0; ip < n; ip++)
163 gmx_fatal(FARGS, "Error: Too many iterations in routine JACOBI\n");
166 int m_inv_gen(real **m, int n, real **minv)
168 double **md, **v, *eig, tol, s;
169 int nzero, i, j, k, nrot;
172 for (i = 0; i < n; i++)
177 for (i = 0; i < n; i++)
182 for (i = 0; i < n; i++)
184 for (j = 0; j < n; j++)
191 for (i = 0; i < n; i++)
193 tol += fabs(md[i][i]);
197 jacobi(md, n, eig, v, &nrot);
200 for (i = 0; i < n; i++)
202 if (fabs(eig[i]) < tol)
213 for (i = 0; i < n; i++)
215 for (j = 0; j < n; j++)
218 for (k = 0; k < n; k++)
220 s += eig[k]*v[i][k]*v[j][k];
227 for (i = 0; i < n; i++)
232 for (i = 0; i < n; i++)