Changeset b88be2

Timestamp:

Feb 11, 2013, 10:36:05 AM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

cf3275

Parents:

debc65

git-author:

Frederik Heber <heber@…> (01/25/13 15:26:58)

git-committer:

Frederik Heber <heber@…> (02/11/13 10:36:05)

Message:

One_body_energy now calculated via function call, not by hand.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1587 +1587 @@
      }
      {
-       RefSymmSCMatrix t = scf->core_hamiltonian();
-       RefSymmSCMatrix cl_dens_ = scf->ao_density();
-
-       SCFEnergy *eop = new SCFEnergy;
-       eop->reference();
-       Ref<SCElementOp2> op = eop;
-       t.element_op(op,cl_dens_);
-       op=0;
-       eop->dereference();
-
-       data.energies.hcore = eop->result();
-
-       delete eop;
-       t = 0;
-       cl_dens_ = 0;
+       data.energies.hcore = scf->one_body_energy();
      }
      ExEnv::out0() << endl << indent