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Optim grad nlcc

Nicolas Tancogne-Dejean requested to merge optim_grad_nlcc into develop

Description

Optimize the calculation of the gradients of the NLCC and the atomic densities by reducing the number of spline evaluations. Also fixes a bug in the NLCC gradient calculation, in the case of some atoms not having NLCC.

News snippet

Bugfix and optimization for pseudopotentials having a NLCC.

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.

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