[Mpqc-commits] SF.net SVN: mpqc:[8843] trunk/mpqc/src/lib/chemistry/qc/mbptr12

[<fbi...@us...>]

Revision: 8843
          http://mpqc.svn.sourceforge.net/mpqc/?rev=8843&view=rev
Author:   fbischoff
Date:     2008-09-05 10:53:03 +0000 (Fri, 05 Sep 2008)

Log Message:
-----------
added pauli-flag for R12-DKH calculation

Modified Paths:
--------------
    trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.cc
    trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.h

Modified: trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.cc
===================================================================
--- trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.cc	2008-09-05 10:51:23 UTC (rev 8842)
+++ trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.cc	2008-09-05 10:53:03 UTC (rev 8843)
@@ -333,9 +333,9 @@
   // Default is to include P in intermediate B
   omit_P_ = keyval->booleanvalue("omit_P",KeyValValueboolean((int)false));
 
-  // Default is to omit DKD term in Q
-  include_DKH_in_Q_ = keyval->booleanvalue("include_DKH_in_Q",KeyValValueboolean((int)false));
-  ExEnv::out0() << "include_DKH_in_Q: " << (include_DKH_in_Q_ ? "true" : "false") << endl;
+  // Default is to use only the Pauli Hamiltonian in the R12 treatment 
+  pauli_= keyval->booleanvalue("pauli",KeyValValueboolean((int)true));
+  //ExEnv::out0() << "Pauli Hamiltonian in R12 treatment: " << (pauli_? "true" : "false") << endl;
   
   // For now the default is to use the old ABS method, of Klopper and Samson
   std::string abs_method_str = keyval->stringvalue("abs_method",KeyValValuestring("ABS"));
@@ -536,9 +536,9 @@
 /////////////////////////////////////////////////////////////////////////////
 
 bool
-R12Technology::include_DKH_in_Q() const
+R12Technology::pauli() const
 {
-  return include_DKH_in_Q_;
+  return pauli_;
 }
 
 /////////////////////////////////////////////////////////////////////////////

Modified: trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.h
===================================================================
--- trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.h	2008-09-05 10:51:23 UTC (rev 8842)
+++ trunk/mpqc/src/lib/chemistry/qc/mbptr12/r12technology.h	2008-09-05 10:53:03 UTC (rev 8843)
@@ -53,7 +53,7 @@
     bool gbc_;
     bool ebc_;
     bool omit_P_;
-    bool include_DKH_in_Q_;
+    bool pauli_;
     bool safety_check_;
     LinearR12::PositiveDefiniteB posdef_B_;
 
@@ -169,7 +169,7 @@
     const Ref<LinearR12Ansatz>& ansatz() const;
     bool spinadapted() const;
     bool omit_P() const;
-    bool include_DKH_in_Q() const;
+    bool pauli() const;
     bool include_mp1() const;
     bool safety_check() const;
     const LinearR12::PositiveDefiniteB& posdef_B() const;


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