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Committer:
Nick Papior
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Date:
2016-06-18 20:16:49 UTC
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mto:
(483.3.11 4.0)
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mto:
This revision was merged to the branch mainline in
revision
525.
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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.