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jiri
2005-09-06 15:55:07 +00:00
parent 4e5311fece
commit abe1725466
14 changed files with 261 additions and 21 deletions
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21
nonclass.h
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@@ -122,12 +122,30 @@ return det;
//general submatrix, INDEX will typically be NRVec<int> or even int*
//NOTE: in order to check consistency between nrows and rows in rows is a NRVec
//some advanced metaprogramming would be necessary
//application: e.g. ignoresign=true, equalsigns=true, indexshift= -1 ... elements of Slater overlaps for RHF
template<class MAT, class INDEX>
const NRMat<typename LA_traits<MAT>::elementtype> submatrix(const MAT a, const int nrows, const INDEX rows, const int ncols, const INDEX cols, int indexshift=0, bool ignoresign=false)
const NRMat<typename LA_traits<MAT>::elementtype> submatrix(const MAT a, const int nrows, const INDEX rows, const int ncols, const INDEX cols, int indexshift=0, bool ignoresign=false, bool equalsigns=false)
{
NRMat<typename LA_traits<MAT>::elementtype> r(nrows,ncols);
if(equalsigns) //make the element zero if signs of both indices are opposite
{
if(ignoresign)
{
for(int i=0; i<nrows; ++i)
for(int j=0; j<ncols; ++j)
r(i,j) = rows[i]*cols[j]<0?0.:a(abs(rows[i])+indexshift,abs(cols[j])+indexshift);
}
else
{
for(int i=0; i<nrows; ++i)
for(int j=0; j<ncols; ++j)
r(i,j) = rows[i]*cols[j]<0?0.:a(rows[i]+indexshift,cols[j]+indexshift);
}
}
else
{
if(ignoresign)
{
for(int i=0; i<nrows; ++i)
@@ -140,6 +158,7 @@ for(int i=0; i<nrows; ++i)
for(int j=0; j<ncols; ++j)
r(i,j) = a(rows[i]+indexshift,cols[j]+indexshift);
}
}
return r;
}