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added warnings in davidson

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This commit is contained in:
Jiri Pittner 2022-07-08 17:04:28 +02:00
parent 89ec220f48
commit d7ea3b068d
1 changed files with 12 additions and 2 deletions
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14
davidson.h
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@ -215,7 +215,12 @@ for(i=0; i<n; ++i)
//orthogonalise to previous vectors //orthogonalise to previous vectors
typename LA_traits<T>::normtype vnorm= vec1.norm(); typename LA_traits<T>::normtype vnorm= vec1.norm();
if(vnorm==0.) goto converged; //Zero Krylov vector - for tiny matrices probably means converged if(vnorm==0.)
{
std::cout<<"Davidson: warning: zero Krylov vector encountered\n";
std::cout.flush();
goto converged; //Zero Krylov vector - for tiny matrices probably means converged
}
else else
{ {
vec1 *= (1./vnorm); vec1 *= (1./vnorm);
@ -227,7 +232,12 @@ for(j=0; j<=krylovsize; ++j)
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);
vnorm2 = vec1.norm(); vnorm2 = vec1.norm();
if(vnorm2==0) goto converged; //nothing remained after orthogonalization if(vnorm2==0)
{
std::cout<<"Davidson: warning: zero residual in orthogonalization\n";
std::cout.flush();
goto converged; //nothing remained after orthogonalization
}
vec1 *= (1./vnorm2); vec1 *= (1./vnorm2);
} while (vnorm2<0.99); } while (vnorm2<0.99);
} }