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Missing force from nonlinear core correction

Nicolas Tancogne-Dejean requested to merge missing_force_nlcc into develop

Description

Adding the force term from the nonlinear core correction. A test is added.

The following plot shows the improvement on the F2 molecule, with the following parameters (Spacing 0.25 a.u., Radius 9 a.u.).

EvsForce.pdf

Fixes #99 (closed)

News snippet

Adding the force term from the nonlinear core correction.

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Micael Oliveira

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