From 1132441d18841ee9b104d2ab9fadda9ec9c863c0 Mon Sep 17 00:00:00 2001
From: Francois Gygi <fgygi@ucdavis.edu>
Date: Fri, 29 Apr 2005 18:12:37 +0000
Subject: [PATCH] modified to be consistent with the net_charge variable

git-svn-id: http://qboxcode.org/svn/qb/trunk@388 cba15fb0-1239-40c8-b417-11db7ca47a34
---
 src/AtomCmd.h | 17 +++++++----------
 src/LoadCmd.C | 13 +------------
 src/Nempty.h  |  6 +++++-
 3 files changed, 13 insertions(+), 23 deletions(-)

diff --git a/src/AtomCmd.h b/src/AtomCmd.h
index 525aa46..80afbbb 100644
--- a/src/AtomCmd.h
+++ b/src/AtomCmd.h
@@ -3,7 +3,7 @@
 // AtomCmd.h:
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: AtomCmd.h,v 1.5 2004-09-14 22:24:11 fgygi Exp $
+// $Id: AtomCmd.h,v 1.6 2005-04-29 18:12:37 fgygi Exp $
 
 #ifndef ATOMCMD_H
 #define ATOMCMD_H
@@ -66,6 +66,7 @@ class AtomCmd : public Cmd
   
     Atom *a = new Atom(name,species,position,velocity);
     
+    const int atoms_nel_before = s->atoms.nel();    
     if ( !(s->atoms.addAtom( a ) ) )
     {
       if ( ui->onpe0() )
@@ -73,22 +74,18 @@ class AtomCmd : public Cmd
       delete a;
       return 1;
     }
+    const int atoms_nel_after = s->atoms.nel();
+    const int delta_nel = atoms_nel_after - atoms_nel_before;    
+    const int wf_nel = s->wf.nel();
     
-#if DEBUG
-cout << " dbg check "<< __FILE__ <<" "<< __LINE__ <<" mype="<< mype << endl;
-#endif
-
-    s->wf.set_nel(s->atoms.nel());
+    s->wf.set_nel(wf_nel+delta_nel);
     s->wf.update_occ(0.0);
     if ( s->wfv != 0 )
     {
-      s->wfv->set_nel(s->atoms.nel());
+      s->wfv->set_nel(wf_nel+delta_nel);
       s->wfv->clear();
     }
     
-#if DEBUG
-cout << " dbg check "<< __FILE__ <<" "<< __LINE__ <<" mype="<< mype << endl;
-#endif
     return 0;
   }
 };
diff --git a/src/LoadCmd.C b/src/LoadCmd.C
index 85c0717..39e5d74 100644
--- a/src/LoadCmd.C
+++ b/src/LoadCmd.C
@@ -3,7 +3,7 @@
 // LoadCmd.C
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: LoadCmd.C,v 1.6 2004-09-14 22:24:11 fgygi Exp $
+// $Id: LoadCmd.C,v 1.7 2005-04-29 18:12:37 fgygi Exp $
 
 #include "LoadCmd.h"
 #include "SampleReader.h"
@@ -52,17 +52,6 @@ int LoadCmd::action(int argc, char **argv)
   
   s->ctxt_.barrier();
   
-  // If only <atomset> was read, set nel for the wavefunction
-  //cout << " LoadCmd: atoms.nel() = " << s->atoms.nel() << endl;
-  //cout << " LoadCmd: wf.nel() =    " << s->wf.nel() << endl;
-  if ( s->wf.nel() != s->atoms.nel() )
-  {
-    s->wf.set_nel(s->atoms.nel());
-    s->wf.update_occ(0.0);
-  }
-  //cout << " LoadCmd: atoms.nel() = " << s->atoms.nel() << endl;
-  //cout << " LoadCmd: wf.nel() =    " << s->wf.nel() << endl;
-
   if ( ui->onpe0() )
     cout << " -->" << endl;
     
diff --git a/src/Nempty.h b/src/Nempty.h
index ed48aab..a6f1a20 100644
--- a/src/Nempty.h
+++ b/src/Nempty.h
@@ -3,7 +3,7 @@
 // Nempty.h
 //
 ////////////////////////////////////////////////////////////////////////////////
-// $Id: Nempty.h,v 1.1 2003-01-25 01:23:31 fgygi Exp $
+// $Id: Nempty.h,v 1.2 2005-04-29 18:12:37 fgygi Exp $
 
 #ifndef NEMPTY_H
 #define NEMPTY_H
@@ -41,6 +41,10 @@ class Nempty : public Var
     }
 
     s->wf.set_nempty(v);
+    if ( s->wfv != 0 )
+    {
+      s->wfv->set_nempty(v);
+    }
     
     return 0;
   }
--
libgit2 0.26.0