[Mpqc-commits] SF.net SVN: mpqc:[8833] branches/Libint2-branch/mpqc/src/lib/chemistry/qc

[<tor...@us...>]

Revision: 8833
          http://mpqc.svn.sourceforge.net/mpqc/?rev=8833&view=rev
Author:   torheyden
Date:     2008-09-03 23:33:46 +0000 (Wed, 03 Sep 2008)

Log Message:
-----------
Added setting of debug_ in class PsiCorrWavefunction_PT2R12. Made some further minor changes.

Modified Paths:
--------------
    branches/Libint2-branch/mpqc/src/lib/chemistry/qc/mbptr12/approxC_GenRefansatz2.cc
    branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc
    branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.h

Modified: branches/Libint2-branch/mpqc/src/lib/chemistry/qc/mbptr12/approxC_GenRefansatz2.cc
===================================================================
--- branches/Libint2-branch/mpqc/src/lib/chemistry/qc/mbptr12/approxC_GenRefansatz2.cc	2008-09-03 17:13:08 UTC (rev 8832)
+++ branches/Libint2-branch/mpqc/src/lib/chemistry/qc/mbptr12/approxC_GenRefansatz2.cc	2008-09-03 23:33:46 UTC (rev 8833)
@@ -134,13 +134,14 @@
           symmetrize<false>(Q,Q,GG1space,GG1space);
         }
     }
+    
+    Q.scale(-1.0);
 
     ExEnv::out0() << decindent;
     ExEnv::out0() << indent << "Exited " << Qlabel << " evaluator" << endl;
     
     tim_exit(Qlabel.c_str());
     
-
         if (debug_ >= DefaultPrintThresholds::mostO4) {
           std::string label = prepend_spincase(spincase2,"Q(C) contribution");
           Q.print(label.c_str());

Modified: branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc
===================================================================
--- branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc	2008-09-03 17:13:08 UTC (rev 8832)
+++ branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc	2008-09-03 23:33:46 UTC (rev 8833)
@@ -1789,6 +1789,14 @@
     }
     
     exactgamma_phi_twoelec_ = keyval->booleanvalue("exactgamma_phi_twoelec",KeyValValueboolean((int)true));
+    
+    if(keyval->exists("debug")) {
+      debug_ = keyval->intvalue("debug");
+    }
+    else {
+      debug_ = 0;
+    }
+    r12eval_->set_debug(debug_);
   }
   
   PsiCorrWavefunction_PT2R12::PsiCorrWavefunction_PT2R12(StateIn &s)
@@ -1801,6 +1809,8 @@
     int o; s.get(o); opdm_type_ = (onepdm_type)o;
     int t; s.get(t); tpdm_from_opdms_ = (bool)t;
     int e; s.get(e); exactgamma_phi_twoelec_ = (bool)e;
+    s.get(debug_);
+    r12eval_->set_debug(debug_);
   }
   
   PsiCorrWavefunction_PT2R12::~PsiCorrWavefunction_PT2R12() {}
@@ -1813,6 +1823,7 @@
     s.put((int)opdm_type_);
     s.put((int)tpdm_from_opdms_);
     s.put((int)exactgamma_phi_twoelec_);
+    s.put(debug_);
   }
   
   RefSCMatrix PsiCorrWavefunction_PT2R12::MPQC2PSI_transform_matrix(SpinCase1 spin) {

Modified: branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.h
===================================================================
--- branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.h	2008-09-03 17:13:08 UTC (rev 8832)
+++ branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.h	2008-09-03 23:33:46 UTC (rev 8833)
@@ -335,6 +335,7 @@
       onepdm_type opdm_type_;
       bool tpdm_from_opdms_;
       bool exactgamma_phi_twoelec_;  /// use the exact gamma for two-electron systems.
+      int debug_;
     protected:
       RefSCMatrix MPQC2PSI_transform_matrix(SpinCase1 spin);
       void write_input(int convergence);


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