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jiri 2009-10-19 19:38:57 +00:00
parent 07c12d6896
commit ea6547f9f6
1 changed files with 77 additions and 0 deletions
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mat.cc
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@ -1167,7 +1167,80 @@ for (int i=0; i< nn; i++) v[i][i] = r[i];
#endif #endif
} }
template<>
void NRMat<double>::orthonormalize(const bool rowcol, const NRSMat<double> *metric) //modified Gram-Schmidt
{
if(metric) //general metric
{
if(rowcol) //vectors are rows
{
if((*metric).nrows() != mm) laerror("incompatible metric in orthonormalize");
for(int j=0; j<nn; ++j)
{
for(int i=0; i<j; ++i)
{
NRVec<double> tmp = *metric * (*this).row(i);
double fact = cblas_ddot(mm,(*this)[j],1,tmp,1);
cblas_daxpy(mm,-fact,(*this)[i],1,(*this)[j],1);
}
NRVec<double> tmp = *metric * (*this).row(j);
double norm = cblas_ddot(mm,(*this)[j],1,tmp,1);
if(norm<=0.) laerror("zero vector in orthonormalize or nonpositive metric");
cblas_dscal(mm,1./sqrt(norm),(*this)[j],1);
}
}
else //vectors are columns
{
if((*metric).nrows() != nn) laerror("incompatible metric in orthonormalize");
for(int j=0; j<mm; ++j)
{
for(int i=0; i<j; ++i)
{
NRVec<double> tmp = *metric * (*this).column(i);
double fact = cblas_ddot(nn,&(*this)[0][j],mm,tmp,1);
cblas_daxpy(nn,-fact,&(*this)[0][i],mm,&(*this)[0][j],mm);
}
NRVec<double> tmp = *metric * (*this).column(j);
double norm = cblas_ddot(nn,&(*this)[0][j],mm,tmp,1);
if(norm<=0.) laerror("zero vector in orthonormalize or nonpositive metric");
cblas_dscal(nn,1./sqrt(norm),&(*this)[0][j],mm);
}
}
}
else //unit metric
{
if(rowcol) //vectors are rows
{
for(int j=0; j<nn; ++j)
{
for(int i=0; i<j; ++i)
{
double fact = cblas_ddot(mm,(*this)[j],1,(*this)[i],1);
cblas_daxpy(mm,-fact,(*this)[i],1,(*this)[j],1);
}
double norm = cblas_dnrm2(mm,(*this)[j],1);
if(norm==0.) laerror("zero vector in orthonormalize");
cblas_dscal(mm,1./norm,(*this)[j],1);
}
}
else //vectors are columns
{
for(int j=0; j<mm; ++j)
{
for(int i=0; i<j; ++i)
{
double fact = cblas_ddot(nn,&(*this)[0][j],mm,&(*this)[0][i],mm);
cblas_daxpy(nn,-fact,&(*this)[0][i],mm,&(*this)[0][j],mm);
}
double norm = cblas_dnrm2(nn,&(*this)[0][j],mm);
if(norm==0.) laerror("zero vector in orthonormalize");
cblas_dscal(nn,1./norm,&(*this)[0][j],mm);
}
}
}
}
@ -1177,10 +1250,14 @@ for (int i=0; i< nn; i++) v[i][i] = r[i];
//// forced instantization in the corresponding object file //// forced instantization in the corresponding object file
template class NRMat<double>; template class NRMat<double>;
template class NRMat<complex<double> >; template class NRMat<complex<double> >;
template class NRMat<long long>;
template class NRMat<long>;
template class NRMat<int>; template class NRMat<int>;
template class NRMat<short>; template class NRMat<short>;
template class NRMat<char>; template class NRMat<char>;
template class NRMat<unsigned char>; template class NRMat<unsigned char>;
template class NRMat<unsigned short>;
template class NRMat<unsigned int>; template class NRMat<unsigned int>;
template class NRMat<unsigned long>; template class NRMat<unsigned long>;
template class NRMat<unsigned long long>;