Commit 4c73e538 by Francois Gygi

increased precision of kpoint weight in sample file


git-svn-id: http://qboxcode.org/svn/qb/trunk@634 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 7069be09
...@@ -3,7 +3,7 @@ ...@@ -3,7 +3,7 @@
// SlaterDet.C // SlaterDet.C
// //
//////////////////////////////////////////////////////////////////////////////// ////////////////////////////////////////////////////////////////////////////////
// $Id: SlaterDet.C,v 1.50 2008-05-23 03:23:09 fgygi Exp $ // $Id: SlaterDet.C,v 1.51 2008-06-18 04:03:34 fgygi Exp $
#include "SlaterDet.h" #include "SlaterDet.h"
#include "FourierTransform.h" #include "FourierTransform.h"
...@@ -1174,7 +1174,7 @@ void SlaterDet::print(ostream& os, string encoding, double weight, int ispin, ...@@ -1174,7 +1174,7 @@ void SlaterDet::print(ostream& os, string encoding, double weight, int ispin,
if ( nspin == 2 ) if ( nspin == 2 )
os << " spin=\"" << spin << "\""; os << " spin=\"" << spin << "\"";
os << " kpoint=\"" << basis_->kpoint() << "\"\n" os << " kpoint=\"" << basis_->kpoint() << "\"\n"
<< " weight=\"" << weight << "\"" << " weight=\"" << setprecision(12) << weight << "\""
<< " size=\"" << nst() << "\">" << endl; << " size=\"" << nst() << "\">" << endl;
os << "<density_matrix form=\"diagonal\" size=\"" << nst() << "\">" os << "<density_matrix form=\"diagonal\" size=\"" << nst() << "\">"
...@@ -1354,7 +1354,7 @@ void SlaterDet::write(SharedFilePtr& sfp, string encoding, double weight, int is ...@@ -1354,7 +1354,7 @@ void SlaterDet::write(SharedFilePtr& sfp, string encoding, double weight, int is
if ( nspin == 2 ) if ( nspin == 2 )
ostr_hdr << " spin=\"" << spin << "\""; ostr_hdr << " spin=\"" << spin << "\"";
ostr_hdr << " kpoint=\"" << basis_->kpoint() << "\"\n" ostr_hdr << " kpoint=\"" << basis_->kpoint() << "\"\n"
<< " weight=\"" << weight << "\"" << " weight=\"" << setprecision(12) << weight << "\""
<< " size=\"" << nst() << "\">" << endl; << " size=\"" << nst() << "\">" << endl;
ostr_hdr << "<density_matrix form=\"diagonal\" size=\"" << nst() << "\">" ostr_hdr << "<density_matrix form=\"diagonal\" size=\"" << nst() << "\">"
......
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