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The application of the exchange operator for OEP is now done using the...

Nicolas Tancogne-Dejean requested to merge oep_from_exchange_operator into develop

Description

The application of the exchange operator for OEP is now done using the routine of the exchange_operator object, instead of xc_oep_x_inc.F90 which is now removed. This fixes several problems:

  • The EXX was not supporting the CAM parameters omega and beta
  • The noncollinear case (for KLI) was not correct Moreover, this adds the support for k-points, as well as OpenMP and batches for the application of the exchange operator.

News snippet

Code refactoring, bugfix for KLI with noncollinear spins, and improved support for hybrid functionals.

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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