~jose-soler/siesta/newdynamics

Viewing all changes in revision 560.1.457.

  • Committer: Nick Papior
  • Date: 2018-10-18 20:35:23 UTC
  • mto: (744.1.1 trunk) (560.42.17 4.1-wfs)
  • mto: This revision was merged to the branch mainline in revision 742.
  • Revision ID: nickpapior@gmail.com-20181018203523-gsd94hxta7x2uxy9
Allowed +/- for real-space SE

When using the real-space SE one still needs planes to fix the
Hartree potential. Prior to this commit the sign was fixed to '-'
which meant that only one side of the cell-box was checked for the
Hartree plane correction. However, the user should decide because
one atomic plane may lie on the cell-edge.

Also, a few places we calculated the area of two spanning vectors.
The equations are now fixed by using the cross-product. The prior
used equations only worked correctly for orthogonal cells.

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