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Draft: LCAO and lapack

Nicolas Tancogne-Dejean requested to merge fix_instability_lcao into develop

Description

In some cases, Lapack can complain that the overlap matrix is not semi-definite positive. This can occurs when the diagonal terms are different (smaller) than one. To prevent this, the diagonal terms are now imposed to be 1+\epsilon.

News snippet

Improved numerical stability for the LCAO.

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 Nicolas Tancogne-Dejean

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