[Mpqc-commits] SF.net SVN: mpqc:[8838] branches/Libint2-branch/mpqc/src/lib/chemistry/qc/ psi/psiwfn.cc

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

Revision: 8838
          http://mpqc.svn.sourceforge.net/mpqc/?rev=8838&view=rev
Author:   evaleev
Date:     2008-09-04 22:15:26 +0000 (Thu, 04 Sep 2008)

Log Message:
-----------
Corrected computation of A.Lambda term in V for projector 2.

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

Modified: branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc
===================================================================
--- branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc	2008-09-04 22:15:04 UTC (rev 8837)
+++ branches/Libint2-branch/mpqc/src/lib/chemistry/qc/psi/psiwfn.cc	2008-09-04 22:15:26 UTC (rev 8838)
@@ -2949,7 +2949,15 @@
     const Ref<MOIndexSpace>& f_p_A2 = r12eval_->F_p_A(spin2);
     
     Ref<SCMatrixKit> localkit = new LocalSCMatrixKit;
-    RefSCMatrix rbar = localkit->matrix(r12eval_->dim_GG(pairspin),r12eval_->dim_gg(pairspin));
+    RefSCMatrix A = localkit->matrix(r12eval_->dim_GG(pairspin),r12eval_->dim_gg(pairspin));
+    A.assign(0.0);
+    
+    const bool antisymmetrize = pairspin!=AlphaBeta;
+    const bool part1_equiv_part2 = (GG1_space == GG2_space && orbs1 == orbs2);
+
+    //
+    // ij|A|kl = ij|f12|kl_f, symmetrized if part1_equiv_part2
+    //
     {
       std::vector<  Ref<TwoBodyMOIntsTransform> > tforms;
       {
@@ -2960,11 +2968,17 @@
       intdescr[0]=tforms[0]->intdescr();
       
       r12eval_->compute_tbint_tensor<ManyBodyTensors::I_to_T,true,false>(
-                         rbar,r12eval_->corrfactor()->tbint_type_f12(),
+                         A,r12eval_->corrfactor()->tbint_type_f12(),
                          GG1_space,orbs1,GG2_space,f_p_A2,
-                         pairspin!=AlphaBeta,tforms,intdescr);
+                         antisymmetrize,tforms,intdescr);
     }
-    if(pairspin==AlphaBeta) {
+    if (part1_equiv_part2) {
+      // no need to symmetrize if computing antisymmetric matrix -- compute_tbint_tensor takes care of that
+      if (!antisymmetrize)
+        symmetrize<false>(A,A,GG1_space,orbs1);
+      A.scale(2.0);
+    }
+    else {
       std::vector<  Ref<TwoBodyMOIntsTransform> > tforms;
       {
         NewTransformCreator tform_creator(r12eval_,GG1_space,f_p_A1,GG2_space,orbs2,true);
@@ -2973,13 +2987,13 @@
       std::vector< Ref<TwoBodyIntDescr> > intdescr(1);
       intdescr[0]=tforms[0]->intdescr();
       r12eval_->compute_tbint_tensor<ManyBodyTensors::I_to_T,true,false>(
-                         rbar,r12eval_->corrfactor()->tbint_type_f12(),
+                         A,r12eval_->corrfactor()->tbint_type_f12(),
                          GG1_space,f_p_A1,GG2_space,orbs2,
-                         pairspin!=AlphaBeta,tforms,intdescr);
+                         antisymmetrize,tforms,intdescr);
     }
     
     const RefSymmSCMatrix lambda = lambda_so(pairspin);
-    const RefSCMatrix V_term2 = rbar * lambda;
+    const RefSCMatrix V_term2 = A * lambda;
     
     const RefSCMatrix V_intermed = r12eval_->V(pairspin);
     V_intermed.print("V");


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