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*/
#ifndef GMX_LINEARALGEBRA_EIGENSOLVER_H
#define GMX_LINEARALGEBRA_EIGENSOLVER_H
-#include "../legacyheaders/types/simple.h"
-
-#include "sparsematrix.h"
+#include "gromacs/linearalgebra/sparsematrix.h"
+#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
* the eigenvalues/vectors will be sorted in ascending order on output.
* Gromacs comes with a built-in portable BLAS/LAPACK, but if performance
* matters it is advisable to link with an optimized vendor-provided library.
- *
+ *
* \param a Pointer to matrix data, total size n*n
* The input data in the matrix will be destroyed/changed.
* \param n Side of the matrix to calculate eigenvalues for.
* \param index_lower Index of first eigenvector to determine.
* \param index_upper Last eigenvector determined is index_upper-1.
* \param eigenvalues Array of the eigenvalues on return. The length
- * of this array _must_ be n, even if not all
+ * of this array _must_ be n, even if not all
* eigenvectors are calculated, since all eigenvalues
* might be needed as an intermediate step.
- * \param eigenvectors If this pointer is non-NULL, the eigenvectors
+ * \param eigenvec If this pointer is non-NULL, the eigenvectors
* specified by the indices are returned as rows of
* a matrix, i.e. eigenvector j starts at offset j*n, and
* is of length n.
*
* maxiter=100000 should suffice in most cases!
*/
-void
+void
sparse_eigensolver(gmx_sparsematrix_t * A,
int neig,
real * eigenvalues,