Changeset 28666f

Timestamp:

May 14, 2013, 12:46:47 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Children:

147ea3

Parents:

9fdbcc

git-author:

Frederik Heber <heber@…> (03/27/13 11:14:21)

git-committer:

Frederik Heber <heber@…> (05/14/13 12:46:47)

Message:

MPQCData::energies::hcore now contains just nuclear-electron potential.

File:

• src/bin/mpqc/mpqc.cc (modified) (1 diff)

src/bin/mpqc/mpqc.cc

@@ -1600 +1600 @@
      }
      {
-       data.energies.hcore = scf->one_body_energy();
+       // set to potential energy between nuclei and electron charge distribution
+       RefSymmSCMatrix hao(scf->basis()->basisdim(), scf->basis()->matrixkit());
+       hao.assign(0.0);
+       Ref<PetiteList> pl = scf->integral()->petite_list();
+       Ref<SCElementOp> hc =
+         new OneBodyIntOp(new SymmOneBodyIntIter(scf->integral()->nuclear(), pl));
+       hao.element_op(hc);
+       hc=0;
+
+       RefSymmSCMatrix h(scf->so_dimension(), scf->basis_matrixkit());
+       pl->symmetrize(hao,h);
+
+       // taken from clscf.cc: CLSCF::scf_energy() (but see also Szabo/Ostlund)
+       RefSymmSCMatrix cl_dens_ = scf->ao_density();
+
+       SCFEnergy *eop = new SCFEnergy;
+       eop->reference();
+       Ref<SCElementOp2> op = eop;
+       h.element_op(op,cl_dens_);
+       op=0;
+       eop->dereference();
+
+       data.energies.hcore = eop->result();
      }
      ExEnv::out0() << endl << indent