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count converged eigenvalues not assuming candidates are sorted

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This commit is contained in:
Yong-Chull Jang 2018-01-31 12:10:24 -05:00
parent dc6f637e70
commit fbe1209f7e
1 changed files with 11 additions and 1 deletions
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12
lib/algorithms/iterative/ImplicitlyRestartedBlockLanczos.h
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@ -166,6 +166,7 @@ until convergence
std::vector<std::vector<ComplexD>> lmd2(Nu,std::vector<ComplexD>(Nm,0.0)); std::vector<std::vector<ComplexD>> lmd2(Nu,std::vector<ComplexD>(Nm,0.0));
std::vector<std::vector<ComplexD>> lme2(Nu,std::vector<ComplexD>(Nm,0.0)); std::vector<std::vector<ComplexD>> lme2(Nu,std::vector<ComplexD>(Nm,0.0));
std::vector<RealD> eval2(Nm); std::vector<RealD> eval2(Nm);
std::vector<RealD> resid(Nk);
Eigen::MatrixXcd Qt = Eigen::MatrixXcd::Zero(Nm,Nm); Eigen::MatrixXcd Qt = Eigen::MatrixXcd::Zero(Nm,Nm);
Eigen::MatrixXcd Q = Eigen::MatrixXcd::Zero(Nm,Nm); Eigen::MatrixXcd Q = Eigen::MatrixXcd::Zero(Nm,Nm);
@ -267,6 +268,7 @@ until convergence
eval2[i] = vnum/vden; eval2[i] = vnum/vden;
v -= eval2[i]*B[i]; v -= eval2[i]*B[i];
RealD vv = norm2(v); RealD vv = norm2(v);
resid[i] = vv;
std::cout.precision(13); std::cout.precision(13);
clog << "[" << std::setw(3)<< std::setiosflags(std::ios_base::right) <<i<<"] "; clog << "[" << std::setw(3)<< std::setiosflags(std::ios_base::right) <<i<<"] ";
@ -274,7 +276,8 @@ until convergence
std::cout << " |H B[i] - eval[i]B[i]|^2 "<< std::setw(25)<< std::setiosflags(std::ios_base::right)<< vv<< std::endl; std::cout << " |H B[i] - eval[i]B[i]|^2 "<< std::setw(25)<< std::setiosflags(std::ios_base::right)<< vv<< std::endl;
// change the criteria as evals are supposed to be sorted, all evals smaller(larger) than Nstop should have converged // change the criteria as evals are supposed to be sorted, all evals smaller(larger) than Nstop should have converged
if( (vv<eresid*eresid) && (i == Nconv) ){ //if( (vv<eresid*eresid) && (i == Nconv) ){
if (vv<eresid*eresid) {
Iconv[Nconv] = i; Iconv[Nconv] = i;
++Nconv; ++Nconv;
} }
@ -287,6 +290,13 @@ until convergence
goto converged; goto converged;
} }
for(int i=0; i<Nconv; ++i){
std::cout.precision(13);
clog << "[" << std::setw(3)<< std::setiosflags(std::ios_base::right) <<Iconv[i]<<"] ";
std::cout << "eval_conv = "<<std::setw(25)<< std::setiosflags(std::ios_base::left)<< eval2[Iconv[i]];
std::cout << " |H B[i] - eval_conv[i]B[i]|^2 "<< std::setw(25)<< std::setiosflags(std::ios_base::right)<< resid[Iconv[i]]<< std::endl;
}
if ( iter < MaxIter-1 ) { if ( iter < MaxIter-1 ) {
if ( Nu == 1 ) { if ( Nu == 1 ) {
// reconstruct initial vector for additional pole space // reconstruct initial vector for additional pole space