include/nrjac.h

   1 /*
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  38
  39 #ifndef _nrjac_h
  40 #define _nrjac_h
  41 #include "visibility.h"
  42 #include "typedefs.h"
  43
  44 #ifdef __cplusplus
  45 extern "C" {
  46 #endif
  47
  48 GMX_LIBGMX_EXPORT
  49 void jacobi(double **a, int n, double d[], double **v, int *nrot);
  50 /*
  51  * real   **omega = input matrix a[0..n-1][0..n-1] must be symmetric
  52  * int     natoms = number of rows and columns
  53  * real      NULL = d[0]..d[n-1] are the eigenvalues of a[][]
  54  * real       **v = v[0..n-1][0..n-1] the eigenvectors:
  55  *                                    v[i][j] is component i of vector j
  56  * int      *irot = number of jacobi rotations
  57  */
  58
  59 GMX_LIBGMX_EXPORT
  60 int m_inv_gen(real **m, int n, real **minv);
  61 /* Produces minv, a generalized inverse of m.
  62  * Inversion is done via diagonalization,
  63  * eigenvalues smaller than 1e-6 times the average diagonal element
  64  * are assumed to be zero.
  65  * For zero eigenvalues 1/eigenvalue is set to zero for the inverse matrix.
  66  * Returns the number of zero eigenvalues.
  67  */
  68
  69 #ifdef __cplusplus
  70 }
  71 #endif
  72
  73 #endif