Commit e971a4a6 by Francois Gygi

Merge branch 'develop'

parents 40e81ab3 cb15c6c0
......@@ -293,7 +293,7 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
DoubleMatrix cref_proxy(wf_ref.sd(ispin,ikp)->c());
DoubleMatrix dcref_proxy(dwf_ref.sd(ispin,ikp)->c());
int nb = c_proxy.nb();
int nb = c_proxy.nb();
DoubleMatrix matproj1(ctxt,nst,nst,nb,nb);
DoubleMatrix matproj2(ctxt,nst,nst,nb,nb);
DoubleMatrix matenergy(ctxt,nst,nst,nb,nb);
......@@ -325,8 +325,8 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
ComplexMatrix &dc(dwf.sd(ispin,ikp)->c());
ComplexMatrix &cref(wf_ref.sd(ispin,ikp)->c());
ComplexMatrix &dcref(dwf_ref.sd(ispin,ikp)->c());
int nb = c.nb();
int nb = c.nb();
ComplexMatrix matproj1(ctxt,nst,nst,nb,nb);
ComplexMatrix matproj2(ctxt,nst,nst,nb,nb);
ComplexMatrix matenergy(ctxt,nst,nst,nb,nb);
......
......@@ -68,6 +68,8 @@ int SpectrumCmd::action(int argc, char **argv)
if ( ui->onpe0() )
{
cout.setf(ios::fixed, ios::floatfield);
cout.setf(ios::right, ios::adjustfield);
cout << "<eigenset>" << endl;
// print eigenvalues
for ( int ispin = 0; ispin < wf.nspin(); ispin++ )
......@@ -210,7 +212,7 @@ int SpectrumCmd::action(int argc, char **argv)
for ( int ie = 0; ie < np; ie++ )
{
const double t = ( emin + ie * de - delta_e ) / width;
sp[ispin][ie] += w * width * sqrt(M_PI) * exp(-t*t);
sp[ispin][ie] += w * ( sqrt(M_PI) / width ) * exp(-t*t);
}
// only send if not on pe 0
......
......@@ -19,5 +19,5 @@
#include "release.h"
std::string release(void)
{
return std::string("rel1_69_0");
return std::string("rel1_69_0dev");
}
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