Modified output for ground-state only calculations (niter=0)

git-svn-id: http://qboxcode.org/svn/qb/trunk@627 cba15fb0-1239-40c8-b417-11db7ca47a34

src/BOSampleStepper.C

@@ -3,7 +3,7 @@
 // BOSampleStepper.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: BOSampleStepper.C,v 1.41 2008-04-15 01:36:15 fgygi Exp $
+// $Id: BOSampleStepper.C,v 1.42 2008-06-15 20:44:58 fgygi Exp $
 
 #include "BOSampleStepper.h"
 #include "EnergyFunctional.h"
@@ -98,6 +98,8 @@ void BOSampleStepper::step(int niter)
   const bool compute_stress = ( s_.ctrl.stress == "ON" );
   const bool cell_moves = ( niter > 0 && compute_stress &&
                             cell_dyn != "LOCKED" );
+  // GS-only calculation:
+  const bool gs_only = !atoms_move && !cell_moves;
   const bool use_confinement = ( s_.ctrl.ecuts > 0.0 );
 
   Timer tm_iter;
@@ -175,6 +177,8 @@ void BOSampleStepper::step(int niter)
 
     // compute energy and ionic forces using existing wavefunction
 
+    if ( !gs_only )
+    {
       tmap["charge"].start();
       cd_.update_density();
       tmap["charge"].stop();
@@ -289,6 +293,7 @@ void BOSampleStepper::step(int niter)
             preconditioner->update();
         }
       }
+    } // if !gs_only
 
     // Recalculate ground state wavefunctions
 
@@ -609,7 +614,7 @@ void BOSampleStepper::step(int niter)
         // subspace diagonalization
         if ( compute_eigvec || s_.ctrl.wf_diag == "EIGVAL" )
         {
-          energy = ef_.energy(true,dwf,false,fion,false,sigma_eks);
+          ef_.energy(true,dwf,false,fion,false,sigma_eks);
           s_.wf.diag(dwf,compute_eigvec);
           if ( onpe0 )
           {
@@ -654,11 +659,50 @@ void BOSampleStepper::step(int niter)
           cout << "  BOSampleStepper: end scf iteration" << endl;
       } // for itscf
 
-      // If GS calculation only, print energy at end of iterations
-      if ( !atoms_move && !cell_moves )
+      // If GS calculation only, print energy and atomset at end of iterations
+      if ( gs_only )
+      {
+        tmap["charge"].start();
+        cd_.update_density();
+        tmap["charge"].stop();
+
+        ef_.update_vhxc();
+        const bool compute_forces = true;
+        ef_.energy(false,dwf,compute_forces,fion,compute_stress,sigma_eks);
+
         if ( onpe0 )
+        {
           cout << ef_;
-
+          cout << "<atomset>" << endl;
+          cout << atoms.cell();
+          for ( int is = 0; is < atoms.atom_list.size(); is++ )
+          {
+            int i = 0;
+            for ( int ia = 0; ia < atoms.atom_list[is].size(); ia++ )
+            {
+              Atom* pa = atoms.atom_list[is][ia];
+              cout << "  <atom name=\"" << pa->name() << "\""
+                   << " species=\"" << pa->species()
+                   << "\">\n"
+                   << "    <position> " << pa->position() << " </position>\n"
+                   << "    <velocity> " << pa->velocity() << " </velocity>\n"
+                   << "    <force> "
+                   << fion[is][i] << " "
+                   << fion[is][i+1] << " "
+                   << fion[is][i+2]
+                   << " </force>\n";
+              cout << "  </atom>" << endl;
+              i += 3;
+            }
+          }
+          cout << "</atomset>" << endl;
+          if ( compute_stress )
+          {
+            compute_sigma();
+            print_stress();
+          }
+        }
+      }
       wf_stepper->postprocess();
     }
     else