[Mpqc-commits] mpqc/src/lib/chemistry/qc/mbptr12 mp2r12_energy_util.cc,NONE,1.1.2.1 Makefile,1.22.2.18,1.22.2.19 mp2r12_energy.cc,1.11.2.18,1.11.2.19 mp2r12_energy_compute.cc,1.1.2.20,1.1.2.21 mp2r12_energy_util.h,1.1.2.1,1.1.2.2

[Edward V. <ev...@us...>]

Update of /cvsroot/mpqc/mpqc/src/lib/chemistry/qc/mbptr12
In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv8985

Modified Files:
      Tag: Libint2-branch
	Makefile mp2r12_energy.cc mp2r12_energy_compute.cc 
	mp2r12_energy_util.h 
Added Files:
      Tag: Libint2-branch
	mp2r12_energy_util.cc 
Log Message:
1) use Local kit to allocate MP2R12Energy's members.
2) Debugged new MP2R12Energy::compute() using MP2-R12 energy.


Index: mp2r12_energy.cc
===================================================================
RCS file: /cvsroot/mpqc/mpqc/src/lib/chemistry/qc/mbptr12/mp2r12_energy.cc,v
retrieving revision 1.11.2.18
retrieving revision 1.11.2.19
diff -u -d -r1.11.2.18 -r1.11.2.19
--- mp2r12_energy.cc	21 Apr 2006 00:36:24 -0000	1.11.2.18
+++ mp2r12_energy.cc	23 Apr 2006 17:51:43 -0000	1.11.2.19
@@ -80,7 +80,7 @@
 MP2R12Energy::init_()
 {
   const Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
-  Ref<SCMatrixKit> kit = r12info->matrixkit();
+  Ref<SCMatrixKit> kit = new LocalSCMatrixKit;
   for(int s=0; s<NSpinCases2; s++) {
     const bool spin_polarized = r12info->refinfo()->ref()->spin_polarized();
     if (spin_polarized || s != BetaBeta) {

Index: Makefile
===================================================================
RCS file: /cvsroot/mpqc/mpqc/src/lib/chemistry/qc/mbptr12/Makefile,v
retrieving revision 1.22.2.18
retrieving revision 1.22.2.19
diff -u -d -r1.22.2.18 -r1.22.2.19
--- Makefile	21 Apr 2006 17:18:38 -0000	1.22.2.18
+++ Makefile	23 Apr 2006 17:51:42 -0000	1.22.2.19
@@ -55,7 +55,8 @@
   twoparticlecontraction.cc spin.cc \
   mp2r12_energy_compute.cc mp2_pair_energies.cc \
   ebc_contribs.cc gbc_contribs.cc approxB.cc Xgen.cc FxFgen.cc \
-  creator.cc approxC.cc approxApp.cc ansatz.cc
+  creator.cc approxC.cc approxApp.cc ansatz.cc \
+  mp2r12_energy_util.cc
 
 ifeq ($(HAVE_MPIIO),yes)
   CXXSRCS += r12ia_mpiiofile.cc

--- NEW FILE: mp2r12_energy_util.cc ---
//
// mp2r12_energy_util.cc
//
// Copyright (C) 2006 Edward Valeev
//
// Author: Edward Valeev <edw...@ch...>
// Maintainer: EV
//
// This file is part of the SC Toolkit.
[...184 lines suppressed...]
      RefSCVector result = A.kit()->vector(oodim_);
      RefSCVector Aij = A.kit()->vector(gdim_);
      RefSCVector Bij = A.kit()->vector(gdim_);
      for(int ij=0; ij<noo; ij++) {
        get(ij,A,Aij);
        get(ij,B,Bij);
        result(ij) = Aij.dot(Bij);
      }
      return result;
    }

Index: mp2r12_energy_util.h
===================================================================
RCS file: /cvsroot/mpqc/mpqc/src/lib/chemistry/qc/mbptr12/Attic/mp2r12_energy_util.h,v
retrieving revision 1.1.2.1
retrieving revision 1.1.2.2
diff -u -d -r1.1.2.1 -r1.1.2.2
--- mp2r12_energy_util.h	23 Apr 2006 01:33:51 -0000	1.1.2.1
+++ mp2r12_energy_util.h	23 Apr 2006 17:51:43 -0000	1.1.2.2
@@ -32,14 +32,19 @@
 #ifndef _chemistry_qc_mbptr12_mp2r12energyutil_h
[...197 lines suppressed...]
-      for(int ij=0; ij<noo; ij++) {
-        get(ij,A,Aij);
-        get(ij,B,Bij);
-        result(ij) = Aij.dot(Bij);
-      }
-      return result;
-    }
 }
 
 #endif // include guard

Index: mp2r12_energy_compute.cc
===================================================================
RCS file: /cvsroot/mpqc/mpqc/src/lib/chemistry/qc/mbptr12/Attic/mp2r12_energy_compute.cc,v
retrieving revision 1.1.2.20
retrieving revision 1.1.2.21
diff -u -d -r1.1.2.20 -r1.1.2.21
--- mp2r12_energy_compute.cc	23 Apr 2006 01:33:51 -0000	1.1.2.20
+++ mp2r12_energy_compute.cc	23 Apr 2006 17:51:43 -0000	1.1.2.21
@@ -154,6 +154,7 @@
       
[...66 lines suppressed...]
                   if (ow > kl)
                     continue;
-                  // for diagonal ansatz ow == ij
-                  if (diag && (ow != ij))
-                    continue;
-                  
+
                   // contribution from X vanishes in approximation A
                   if (stdapprox_ != LinearR12::StdApprox_A) {
                     double fx;