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Draft: Improvements of the FIRE algorithm

Nicolas Tancogne-Dejean requested to merge improvement_fire into main

Description

Following the paper "Assessment and optimization of the fast inertial relaxation engine (FIRE) for energy minimization in atomistic simulations and its implementation in LAMMPS", the improvements are made to the FIRE algorithm:

  • The value of \alpha_start is change to 0.25
  • The integrators are done at the end of the step, and the mixing is done as described in the paper
  • The semi-implicit Euler scheme is added

Also, the total force acting on the molecule is removed, to help the convergence.

News snippet

Improvements of the FIRE algorithm

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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