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37 /* This file is completely threadsafe - keep it that way! */
44 #include "gromacs/utility/fatalerror.h"
45 #include "gromacs/utility/smalloc.h"
48 void do_rotate(double **a, int i, int j, int k, int l, double tau, double s)
53 a[i][j] = g - s * (h + g * tau);
54 a[k][l] = h + s * (g - h * tau);
57 void jacobi(double **a, int n, double d[], double **v, int *nrot)
61 double tresh, theta, tau, t, sm, s, h, g, c, *b, *z;
65 for (ip = 0; ip < n; ip++)
67 for (iq = 0; iq < n; iq++)
73 for (ip = 0; ip < n; ip++)
75 b[ip] = d[ip] = a[ip][ip];
79 for (i = 1; i <= 50; i++)
82 for (ip = 0; ip < n-1; ip++)
84 for (iq = ip+1; iq < n; iq++)
86 sm += fabs(a[ip][iq]);
103 for (ip = 0; ip < n-1; ip++)
105 for (iq = ip+1; iq < n; iq++)
107 g = 100.0*fabs(a[ip][iq]);
108 if (i > 4 && fabs(d[ip])+g == fabs(d[ip])
109 && fabs(d[iq])+g == fabs(d[iq]))
113 else if (fabs(a[ip][iq]) > tresh)
116 if (fabs(h)+g == fabs(h))
122 theta = 0.5*h/(a[ip][iq]);
123 t = 1.0/(fabs(theta)+sqrt(1.0+theta*theta));
138 for (j = 0; j < ip; j++)
140 do_rotate(a, j, ip, j, iq, tau, s);
142 for (j = ip+1; j < iq; j++)
144 do_rotate(a, ip, j, j, iq, tau, s);
146 for (j = iq+1; j < n; j++)
148 do_rotate(a, ip, j, iq, j, tau, s);
150 for (j = 0; j < n; j++)
152 do_rotate(v, j, ip, j, iq, tau, s);
158 for (ip = 0; ip < n; ip++)
165 gmx_fatal(FARGS, "Error: Too many iterations in routine JACOBI\n");
168 int m_inv_gen(real **m, int n, real **minv)
170 double **md, **v, *eig, tol, s;
171 int nzero, i, j, k, nrot;
174 for (i = 0; i < n; i++)
179 for (i = 0; i < n; i++)
184 for (i = 0; i < n; i++)
186 for (j = 0; j < n; j++)
193 for (i = 0; i < n; i++)
195 tol += fabs(md[i][i]);
199 jacobi(md, n, eig, v, &nrot);
202 for (i = 0; i < n; i++)
204 if (fabs(eig[i]) < tol)
215 for (i = 0; i < n; i++)
217 for (j = 0; j < n; j++)
220 for (k = 0; k < n; k++)
222 s += eig[k]*v[i][k]*v[j][k];
229 for (i = 0; i < n; i++)
234 for (i = 0; i < n; i++)