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Direct optimization for PW/FD

Gianluca Levi requested to merge theochem-ui/gpaw:directopt-fdpw-sic into master

Implements direct optimization for PW and FD basis as described in https://doi.org/10.1021/acs.jctc.1c00157. It includes the interface to MOM to perform DO-MOM calculations of excited states in PW/FD.

Includes also:

  • Direct optimization with self-interaction correction (SIC) for LCAO/FD/PW
  • Pipek-Mezey Wannier Functions for localization (used for SIC)

This merge request replaces merge request !1585 (closed).

Contributors: @alxvov, @Yorick-Schmerwitz, @eojons, @glevi.

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