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jiri
2009-11-12 21:01:19 +00:00
parent f44662bdab
commit 7f7c4aa553
33 changed files with 457 additions and 309 deletions
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25
davidson.h
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@@ -24,6 +24,8 @@
#include "nonclass.h"
#include "auxstorage.h"
namespace LA {
//Davidson diagonalization of real symmetric matrix (modified Lanczos)
//matrix can be any class which has nrows(), ncols(), diagonalof(), issymmetric(), and gemv() available
@@ -146,21 +148,21 @@ else
T eival_n=r[nroot];
oldnroot=nroot;
typename LA_traits<T>::normtype test=abs(smallV(krylovsize,nroot));
typename LA_traits<T>::normtype test=std::abs(smallV(krylovsize,nroot));
if(test<eps) nroot++;
if(it==0) nroot = 0;
for(int iroot=0; iroot<=min(krylovsize,nroots-1); ++iroot)
for(int iroot=0; iroot<=std::min(krylovsize,nroots-1); ++iroot)
{
test = abs(smallV(krylovsize,iroot));
if(test>eps) nroot=min(nroot,iroot);
if(verbose && iroot<=max(oldnroot,nroot))
test = std::abs(smallV(krylovsize,iroot));
if(test>eps) nroot=std::min(nroot,iroot);
if(verbose && iroot<=std::max(oldnroot,nroot))
{
cout <<"Davidson: iter="<<it <<" dim="<<krylovsize<<" root="<<iroot<<" energy="<<r[iroot]<<"\n";
cout.flush();
std::cout <<"Davidson: iter="<<it <<" dim="<<krylovsize<<" root="<<iroot<<" energy="<<r[iroot]<<"\n";
std::cout.flush();
}
}
if(verbose && oldnroot!=nroot) {cout <<"root no. "<<oldnroot<<" converged\n"; cout.flush();}
if(verbose && oldnroot!=nroot) {std::cout <<"root no. "<<oldnroot<<" converged\n"; std::cout.flush();}
if (nroot>=nroots) goto converged;
if (it==maxit-1) break; //not converged
@@ -195,7 +197,7 @@ eival_n = r[nroot];
for(i=0; i<n; ++i)
{
T denom = diagonal[i] - eival_n;
denom = denom<0?-max(0.1,abs(denom)):max(0.1,abs(denom));
denom = denom<0?-std::max(0.1,std::abs(denom)):std::max(0.1,std::abs(denom));
vec1[i] /= denom;
}
@@ -224,7 +226,7 @@ goto finished;
converged:
AuxStorage<typename LA_traits<T>::elementtype> *ev;
if(eivecsfile) ev = new AuxStorage<typename LA_traits<T>::elementtype>(eivecsfile);
if(verbose) {cout << "Davidson converged in "<<it<<" iterations.\n"; cout.flush();}
if(verbose) {std::cout << "Davidson converged in "<<it<<" iterations.\n"; std::cout.flush();}
for(nroot=0; nroot<nroots; ++nroot)
{
eivals[nroot]=r[nroot];
@@ -254,6 +256,5 @@ else {delete s0; delete s1;}
if(flag) laerror("no convergence in davidson");
}
}//namespace
#endif