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pw2wannier: encapsulation of compute_amn and compute_mmn for use elsewhere in QE #465

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JeromeCCP9 opened this issue Feb 15, 2024 · 1 comment
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@JeromeCCP9
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JeromeCCP9 commented Feb 15, 2024

  • 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.
@jaemolihm
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I would also be interested to join the discussions and implementation!

@giovannipizzi giovannipizzi added this to the v4.1 milestone Feb 16, 2024
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