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bugfixes in davidson - complex

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jiri committed 2026-10-29 23:47:19 +01:00
1 parent f970a48949
commit 7efc12eb5e
1 file changed
+11 -8
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davidson.h
+11 -8
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@@ -114,7 +114,8 @@ if(it>0) //if this is the first iteration just need to diagonalise the matrix
for(j=0; j<krylovsize; ++j) for(j=0; j<krylovsize; ++j)
{ {
if(!incore) s0->get(vec2,j); if(!incore) s0->get(vec2,j);
smallS(krylovsize,j) = smallS(j,krylovsize) = vec1*(incore?v0[j]:vec2); smallS(krylovsize,j) = vec1*(incore?v0[j]:vec2);
smallS(j,krylovsize) = LA_traits<T>::conjugate(smallS(krylovsize,j));
} }
smallS(krylovsize,krylovsize) = vec1*vec1; smallS(krylovsize,krylovsize) = vec1*vec1;
bigmat.gemv(0,vec2,'n',1,vec1); bigmat.gemv(0,vec2,'n',1,vec1);
@@ -126,7 +127,7 @@ if(it>0) //if this is the first iteration just need to diagonalise the matrix
{ {
if(!incore) s0->get(vec1,j); if(!incore) s0->get(vec1,j);
smallH(j,krylovsize) = (incore?v0[j]:vec1)*vec2; smallH(j,krylovsize) = (incore?v0[j]:vec1)*vec2;
if(bigmat.issymmetric()) smallH(krylovsize,j) = smallH(j,krylovsize); if(bigmat.issymmetric()) smallH(krylovsize,j) = LA_traits<T>::conjugate(smallH(j,krylovsize)); //hermitian
} }
if(!bigmat.issymmetric()) if(!bigmat.issymmetric())
{ {
@@ -197,7 +198,7 @@ for(int iroot=0; iroot<=std::min(krylovsize,nroots-1); ++iroot)
} }
} }
if(verbose && oldnroot!=nroot) {std::cout <<"root no. "<<oldnroot<<" converged\n"; std::cout.flush();} if(verbose && nroot>oldnroot) {std::cout <<"root no. "<<oldnroot<<" converged\n"; std::cout.flush();}
if (nroot>=nroots) goto converged; if (nroot>=nroots) goto converged;
if (it==maxit-1) break; //not converged if (it==maxit-1) break; //not converged
@@ -250,14 +251,17 @@ if(vnorm==0.)
else else
{ {
vec1 *= (1./vnorm); vec1 *= (1./vnorm);
//full Gram-Schmidt sweeps, repeated if the norm dropped below 1/sqrt(2) (strong cancellation would lose orthogonality)
typename LA_traits<T>::normtype vnorm2;
int sweep=0;
do {
for(j=0; j<=krylovsize; ++j) for(j=0; j<=krylovsize; ++j)
{ {
typename LA_traits<T>::normtype vnorm2;
if(!incore) s0->get(vec2,j); if(!incore) s0->get(vec2,j);
do {
// For COMPLEX the order matters, the first one gets conjuagted, changed vec1 to the right! // For COMPLEX the order matters, the first one gets conjuagted, changed vec1 to the right!
T ab = (incore?v0[j]:vec2)*vec1 /smallS(j,j); T ab = (incore?v0[j]:vec2)*vec1 /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) if(vnorm2==0)
{ {
@@ -266,8 +270,7 @@ for(j=0; j<=krylovsize; ++j)
goto converged; //nothing remained after orthogonalization goto converged; //nothing remained after orthogonalization
} }
vec1 *= (1./vnorm2); vec1 *= (1./vnorm2);
} while (vnorm2<0.99); } while (vnorm2<0.7 && ++sweep<3);
}
} }
//here it is possible to apply some purification procedure if the eivector has to fulfill other conditions //here it is possible to apply some purification procedure if the eivector has to fulfill other conditions
@@ -285,7 +288,7 @@ if(verbose) {std::cout << "Davidson converged in "<<it<<" iterations.\n"; std::c
for(nroot=0; nroot<nroots; ++nroot) for(nroot=0; nroot<nroots; ++nroot)
{ {
eivals[nroot]=r[nroot]; eivals[nroot]=r[nroot];
if(eivecs) if(eivecs || eivecsfile)
{ {
vec1=0; vec1=0;
for(j=0; j<=krylovsize; ++j ) for(j=0; j<=krylovsize; ++j )