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Revisiting the evolution eigensolver.

Nicolas Tancogne-Dejean requested to merge fix_evolution_eigensolver into develop

Description

Revisiting the evolution eigensolver. This commit contains few bugfixes :

  • The Taylor expansion for imaginary time was not correct.
  • The code was wrongly mixing the density between timesteps of the evolution
  • The code was doing a subspace diagonalization which is not correct
  • The orthonormalization routine was not stable and is replaced by the standard orthogonalization.
  • The code was freezing states once converged, which is not correct unless independent particles

Besides this, the code now check that the exponential is stable. The default time-step is set to a valid close to the one shown in the litterature.

News snippet

Revisiting the evolution eigensolver to make it working.

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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