...
 
Commits (6)
...@@ -293,7 +293,7 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref, ...@@ -293,7 +293,7 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
DoubleMatrix cref_proxy(wf_ref.sd(ispin,ikp)->c()); DoubleMatrix cref_proxy(wf_ref.sd(ispin,ikp)->c());
DoubleMatrix dcref_proxy(dwf_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 matproj1(ctxt,nst,nst,nb,nb);
DoubleMatrix matproj2(ctxt,nst,nst,nb,nb); DoubleMatrix matproj2(ctxt,nst,nst,nb,nb);
DoubleMatrix matenergy(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, ...@@ -325,8 +325,8 @@ void ExchangeOperator::apply_VXC_(double mix, Wavefunction& wf_ref,
ComplexMatrix &dc(dwf.sd(ispin,ikp)->c()); ComplexMatrix &dc(dwf.sd(ispin,ikp)->c());
ComplexMatrix &cref(wf_ref.sd(ispin,ikp)->c()); ComplexMatrix &cref(wf_ref.sd(ispin,ikp)->c());
ComplexMatrix &dcref(dwf_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 matproj1(ctxt,nst,nst,nb,nb);
ComplexMatrix matproj2(ctxt,nst,nst,nb,nb); ComplexMatrix matproj2(ctxt,nst,nst,nb,nb);
ComplexMatrix matenergy(ctxt,nst,nst,nb,nb); ComplexMatrix matenergy(ctxt,nst,nst,nb,nb);
......
...@@ -68,6 +68,8 @@ int SpectrumCmd::action(int argc, char **argv) ...@@ -68,6 +68,8 @@ int SpectrumCmd::action(int argc, char **argv)
if ( ui->onpe0() ) if ( ui->onpe0() )
{ {
cout.setf(ios::fixed, ios::floatfield);
cout.setf(ios::right, ios::adjustfield);
cout << "<eigenset>" << endl; cout << "<eigenset>" << endl;
// print eigenvalues // print eigenvalues
for ( int ispin = 0; ispin < wf.nspin(); ispin++ ) for ( int ispin = 0; ispin < wf.nspin(); ispin++ )
...@@ -210,7 +212,7 @@ int SpectrumCmd::action(int argc, char **argv) ...@@ -210,7 +212,7 @@ int SpectrumCmd::action(int argc, char **argv)
for ( int ie = 0; ie < np; ie++ ) for ( int ie = 0; ie < np; ie++ )
{ {
const double t = ( emin + ie * de - delta_e ) / width; 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 // only send if not on pe 0
......
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
rel1_69_1
--------------------------------------------------------------------------------
cb15c6c Fix output formatting in SpectrumCmd.C
94915e6 Fix gaussian normalization in SpectrumCmd.C
9f4d98f Remove tabs in ExchangeOperator.C
--------------------------------------------------------------------------------
rel1_69_0 rel1_69_0
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
beb8bee Cleanup trailing spaces in util scripts beb8bee Cleanup trailing spaces in util scripts
......
...@@ -19,5 +19,5 @@ ...@@ -19,5 +19,5 @@
#include "release.h" #include "release.h"
std::string release(void) std::string release(void)
{ {
return std::string("rel1_69_0"); return std::string("rel1_69_1");
} }