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davidson.h - handled zero remainder vector in orthogonalization

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Jiri Pittner 2022-06-22 21:03:20 +02:00
parent 2bdfe1bd70
commit 0d5a893b95
1 changed files with 6 additions and 5 deletions
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davidson.h
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@ -27,13 +27,13 @@
namespace LA { namespace LA {
//Davidson diagonalization of real symmetric matrix (modified Lanczos), works also for right eigenvectors on non-symmetric matrix //Davidson diagonalization of real symmetric matrix (modified Lanczos), works also for right eigenvectors on non-symmetric matrix
//should work for complex hermitian-only too, but was not tested yet (maybe somwhere complex conjugation will have to be added)
//matrix can be any class which has nrows(), ncols(), diagonalof(), issymmetric(), and gemv() available //matrix can be any class which has nrows(), ncols(), diagonalof(), issymmetric(), and gemv() available
//does not even have to be explicitly stored - direct CI //does not even have to be explicitly stored - direct CI
//therefore the whole implementation must be a template in a header //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 //Note that for efficiency in a direct CI case the diagonalof() should cache its result
//@@@should work for complex hermitian-only too, but was not tested yet (maybe somwhere complex conjugation will have to be added)
//@@@ for large krylov spaces >200 it can occur 'convergence problem in sygv/syev in diagonalize()' //@@@ for large krylov spaces >200 it can occur 'convergence problem in sygv/syev in diagonalize()'
//@@@options: left eigenvectors by matrix transpose, overridesymmetric (for nrmat) //@@@options: left eigenvectors by matrix transpose, overridesymmetric (for nrmat)
//@@@small matrix gdiagonalize - shift complex roots up (option to gdiagonalize?) //@@@small matrix gdiagonalize - shift complex roots up (option to gdiagonalize?)
@ -221,14 +221,15 @@ else
vec1 *= (1./vnorm); vec1 *= (1./vnorm);
for(j=0; j<=krylovsize; ++j) for(j=0; j<=krylovsize; ++j)
{ {
typename LA_traits<T>::normtype vnorm; typename LA_traits<T>::normtype vnorm2;
if(!incore) s0->get(vec2,j); if(!incore) s0->get(vec2,j);
do { do {
T ab = vec1*(incore?v0[j]:vec2) /smallS(j,j); T ab = vec1*(incore?v0[j]:vec2) /smallS(j,j);
vec1.axpy(-ab,incore?v0[j]:vec2); vec1.axpy(-ab,incore?v0[j]:vec2);
vnorm = vec1.norm(); vnorm2 = vec1.norm();
vec1 *= (1./vnorm); if(vnorm2==0) goto converged; //nothing remained after orthogonalization
} while (vnorm<0.99); vec1 *= (1./vnorm2);
} while (vnorm2<0.99);
} }
} }