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pw2wannier: encapsulation of compute_amn and compute_mmn for use elsewhere in QE

Open JeromeCCP9 opened this issue 1 year ago • 1 comments

  • Improve pw2wannier by providing functions that can be called by other parts of QE for overlap and projection matrices; these functions to include wave function reading, etc, and need few arguments (and using QE's modules).
  • Compare pw2wannier implementation with EPW's (which is better documented and may have so additional functionality).
  • Plan: JJ to do light refactoring (April); discuss with Samuel, Junfeng, Nicola C
  • Independent of using w90 v4's library.

JeromeCCP9 avatar Feb 15 '24 12:02 JeromeCCP9

I would also be interested to join the discussions and implementation!

jaemolihm avatar Feb 16 '24 11:02 jaemolihm