Merge branch 'develop'

src/BOSampleStepper.cpp

@@ -1149,7 +1149,7 @@ void BOSampleStepper::step(int niter)
 
               ostr << " <total_spread> ";
               for ( int j = 0; j < 3; j++ )
-                ostr << setw(10) << total_spread[j];
+                ostr << setprecision(6) << setw(15) << total_spread[j];
               ostr << " </total_spread>" << endl;
               D3vector edipole = mlwft[isp_loc]->dipole();
               ostr << " <electronic_dipole spin=\"" << ispin
@@ -1174,13 +1174,13 @@ void BOSampleStepper::step(int niter)
         if ( onpe0 )
         {
           D3vector idipole = atoms.dipole();
+          cout << setprecision(6);
           cout << " <ionic_dipole> " << idipole
                << " </ionic_dipole>" << endl;
           cout << " <total_dipole> " << idipole + edipole_sum
                << " </total_dipole>" << endl;
           cout << " <total_dipole_length> " << length(idipole + edipole_sum)
                << " </total_dipole_length>" << endl;
-          cout << "</mlwfs>" << endl;
         }
         tmap["mlwf"].stop();
       }

src/ComputeMLWFCmd.cpp

@@ -95,7 +95,7 @@ int ComputeMLWFCmd::action(int argc, char **argv)
 
         ostr << " <total_spread> ";
         for ( int j = 0; j < 3; j++ )
-          ostr << setw(10) << total_spread[j];
+          ostr << setprecision(6) << setw(15) << total_spread[j];
         ostr << " </total_spread>" << endl;
         D3vector edipole = mlwft->dipole();
         ostr << " <electronic_dipole spin=\"" << ispin
@@ -108,17 +108,27 @@ int ComputeMLWFCmd::action(int argc, char **argv)
     cout0(ostr.str(),isrc);
     MPI_Barrier(MPIdata::comm());
   } // ispin
+  if ( onpe0 )
+    cout << "</mlwfs>" << endl;
+
+  if ( MPIdata::sd_rank() == 0 )
+  {
+    D3vector d3tsum;
+    MPI_Reduce(&edipole_sum[0],&d3tsum[0],3,
+               MPI_DOUBLE,MPI_SUM,0,MPIdata::sp_comm());
+    edipole_sum = d3tsum;
+  }
 
   if ( onpe0 )
   {
     D3vector idipole = s->atoms.dipole();
+    cout << setprecision(6);
     cout << "   <ionic_dipole> " << idipole
          << " </ionic_dipole>" << endl;
     cout << "   <total_dipole> " << idipole + edipole_sum
          << " </total_dipole>" << endl;
     cout << "   <total_dipole_length> " << length(idipole + edipole_sum)
          << " </total_dipole_length>" << endl;
-    cout << "</mlwfs>" << endl;
   }
   return 0;
 }

src/ExchangeOperator.cpp

@@ -997,7 +997,6 @@ double ExchangeOperator::compute_exchange_at_gamma_(const Wavefunction &wf,
   const double *const g_y = vbasis_->gx_ptr(1);
   const double *const g_z = vbasis_->gx_ptr(2);
 
-  ostringstream ostr;
   for ( int isp_loc = 0; isp_loc < wfc_.nsp_loc(); ++isp_loc )
   {
     const int ispin = wf.isp_global(isp_loc);
@@ -1060,30 +1059,6 @@ double ExchangeOperator::compute_exchange_at_gamma_(const Wavefunction &wf,
       // copy of localization vector from Bisection object
       localization_ = bisection_[isp_loc]->localization();
 
-#if TIMING
-      Timer tmbsize, tmbpair;
-      tmbsize.start();
-#endif
-      if ( MPIdata::sd_rank() == 0 )
-      {
-        ostr << setprecision(10);
-        ostr << " ExchangeOperator: bisection size: ispin=" << ispin
-             << ": " << bisection_[isp_loc]->total_size() << endl;
-      }
-#if TIMING
-      tmbsize.stop();
-      tmbpair.start();
-#endif
-      if ( MPIdata::sd_rank() == 0 )
-      {
-        ostr << setprecision(10);
-        ostr << " ExchangeOperator: pair fraction:  ispin=" << ispin
-             << ": " << bisection_[isp_loc]->pair_fraction() << endl;
-      }
-#if TIMING
-      tmbpair.stop();
-#endif
-
       // copy the orthogonal transformation u to uc_[isp_loc]
       *uc_[isp_loc] = bisection_[isp_loc]->u();
 
@@ -1360,24 +1335,6 @@ double ExchangeOperator::compute_exchange_at_gamma_(const Wavefunction &wf,
 #endif
 
       tmb.stop();
-      if ( MPIdata::sd_rank() == 0 )
-      {
-#if TIMING
-        cout << setprecision(3);
-        cout << " ExchangeOperator: bisection compute transform time: "
-           << tmbtransf.real() << " s" << endl;
-        cout << setprecision(3);
-        cout << " ExchangeOperator: bisection compute localization time: "
-           << tmbcomploc.real() << " s" << endl;
-        cout << setprecision(3);
-        cout << " ExchangeOperator: bisection forward time: "
-           << tmbfwd.real() << " s" << endl;
-#endif
-        ostr << setprecision(3);
-        ostr << " ExchangeOperator: bisection time: "
-           << tmb.real() << " s" << endl;
-        ostr << setprecision(10);
-      }
     } // if use_bisection_
 
     tm.start();
@@ -2248,12 +2205,46 @@ double ExchangeOperator::compute_exchange_at_gamma_(const Wavefunction &wf,
 
   } // for isp_loc
 
-  for ( int ispin = 0; ispin < wfc_.nspin(); ++ispin )
+  if ( use_bisection_ )
   {
-    int isrc = -1;
-    if ( MPIdata::sd_rank() == 0 )
-      isrc = MPIdata::rank();
-    cout0(ostr.str(),isrc);
+    ostringstream ostr;
+    for ( int ispin = 0; ispin < wfc_.nspin(); ++ispin )
+    {
+      int isp_loc = wfc_.isp_local(ispin);
+      int isrc = -1;
+      if ( isp_loc >= 0  )
+      {
+        if ( MPIdata::sd_rank() == 0 )
+        {
+          ostr.str("");
+          isrc = MPIdata::rank();
+          ostr << setprecision(10);
+          ostr << " ExchangeOperator: bisection size: ispin=" << ispin
+               << ": " << bisection_[isp_loc]->total_size() << endl;
+          ostr << " ExchangeOperator: pair fraction:  ispin=" << ispin
+               << ": " << bisection_[isp_loc]->pair_fraction() << endl;
+        }
+      }
+      cout0(ostr.str(),isrc);
+      MPI_Barrier(MPIdata::comm());
+    }
+    if ( MPIdata::onpe0() )
+    {
+      cout << setprecision(3);
+      cout << " ExchangeOperator: bisection time: "
+           << tmb.real() << " s" << endl;
+#if TIMING
+      cout << setprecision(3);
+      cout << " ExchangeOperator: bisection compute transform time: "
+           << tmbtransf.real() << " s" << endl;
+      cout << setprecision(3);
+      cout << " ExchangeOperator: bisection compute localization time: "
+           << tmbcomploc.real() << " s" << endl;
+      cout << setprecision(3);
+      cout << " ExchangeOperator: bisection forward time: "
+           << tmbfwd.real() << " s" << endl;
+#endif
+    }
   }
 
   // sum contributions to the exchange energy

src/release.cpp

@@ -19,5 +19,5 @@
 #include "release.h"
 std::string release(void)
 {
-  return std::string("rel1_72_2");
+  return std::string("rel1_72_2dev");
 }