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jiri
2011-01-18 14:37:05 +00:00
parent 600b5b3abd
commit 4534c2e56a
21 changed files with 753 additions and 138 deletions
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17
davidson.h
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@@ -33,26 +33,21 @@ namespace LA {
//therefore the whole implementation must be a template in a header
//Note that for efficiency in a direct CI case the diagonalof() should cache its result
template <typename T, typename Matrix>
extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
int nroots=1, const bool verbose=0, const double eps=1e-6,
const bool incore=1, int maxit=100, const int maxkrylov = 500,
void (*initguess)(NRVec<T> &)=NULL);
//@@@options: left eigenvectors by matrix transpose, overridesymmetric (for nrmat)
//@@@small matrix gdiagonalize - shift complex roots up (option to gdiagonalize?)
//@@@test gdiagonalize whether it sorts the roots and what for complex ones
//@@@implement left eigenvectors for nonsymmetric case
//Davidson algorithm: J. Comp. Phys. 17:817 (1975)
//@@@implement left eigenvectors for nonsymmetric case
template <typename T, typename Matrix>
void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
int nroots, const bool verbose, const double eps,
const bool incore, int maxit, const int maxkrylov,
void (*initguess)(NRVec<T> &))
extern void davidson(const Matrix &bigmat, NRVec<T> &eivals, NRVec<T> *eivecs, const char *eivecsfile,
int nroots=1, const bool verbose=0, const double eps=1e-6,
const bool incore=1, int maxit=100, const int maxkrylov = 500,
void (*initguess)(NRVec<T> &)=NULL)
{
bool flag=0;
int n=bigmat.nrows();
@@ -87,7 +82,7 @@ smallH=0;
//default guess based on lowest diagonal element of the matrix
if(initguess) (*initguess)(vec1);
if(initguess) initguess(vec1);
else
{
const T *diagonal = bigmat.diagonalof(vec2,false,true);