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Change LCAO default to lcao_states

Nicolas Tancogne-Dejean requested to merge lcao_default into develop

Description

Change the default to lcao_states, as lcao_full is not working properly. The code indeed uses the solution of a generalized eigenvalue problem into a normal eigenvalue problem. This results in lcao_full producing eigenvalues which are usually worth than the one of lcao_states option, which is well defined.

Doing an orthonormalization of the states before solving the generalized eigenvalue problem would probably solve the solution but will be implemented in a different merge request.

News snippet

Change the default to lcao_states, as lcao_full is not working properly. The code indeed uses the solution of a generalized eigenvalue problem into a normal eigenvalue problem.

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 Martin Lueders

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