~nickpapior/siesta/trunk-kovalp

Viewing all changes in revision 483.4.2.

  • Committer: Nick Papior
  • Date: 2016-06-18 20:16:49 UTC
  • mto: (483.3.11 4.0)
  • mto: This revision was merged to the branch mainline in revision 525.
  • Revision ID: nickpapior@gmail.com-20160618201649-uvjkkz0qciaacp7j
Fixed dipole correction energy

- The dipole correction energy should only be counted
  half in the Hartree total energy.
  This may be checked using 2 calculations using water:

  1. Calculate the energy of a dipole corrected slab of
     water with the dipole aligned perpendicular
     to the slab.
  2. Calculate the energy of a doubly water slab with
     oppositely aligned dipoles.

  They should yield similar total energies.

  These tests have been added to the:
        h2o_dipole
        h2o_dipole2
  tests.

expand all expand all

Show diffs side-by-side

added added

removed removed

Lines of Context: