src/ExchangeOperator.C

@@ -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);

src/SpectrumCmd.C

@@ -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

src/notes

 --------------------------------------------------------------------------------
+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
 --------------------------------------------------------------------------------
 beb8bee Cleanup trailing spaces in util scripts

src/release.C

@@ -19,5 +19,5 @@
 #include "release.h"
 std::string release(void)
 {
-  return std::string("rel1_69_0");
+  return std::string("rel1_69_1");
 }