20 lines
844 B
C
20 lines
844 B
C
#include "vec.h"
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#include "smat.h"
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#include "mat.h"
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#include "sparsemat.h"
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#include "nonclass.h"
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//Davidson diagonalization of real symmetric matrix (modified Lanczos)
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//matrix can be any class which has nrows(), ncols(), diagonalof() and NRVec::gemv() available
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//does not even have to be explicitly stored - direct CI
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export template <typename T, typename Matrix>
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extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
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int nroots=1, const bool verbose=0, const double eps=1e-6,
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const bool incore=1, int maxit=100, const int maxkrylov = 500);
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//@@@options: left eigenvectors by matrix transpose, overridesymmetric (for nrmat)
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//@@@small matrix gdiagonalize - shift complex roots up (option to gdiagonalize?)
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//@@@test gdiagonalize whether it sorts the roots and what for complex ones
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