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Refactor: charge_mixing::set_mixing() #3596

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WHUweiqingzhou
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@WHUweiqingzhou WHUweiqingzhou commented Feb 2, 2024

Fix #3597.

List of Changes:

  1. only keep some interfaces like set_mixing()/reset()/mix_rho/mix_dmr as pubilc in charge_mixing.h, and set other members as private.
  2. polish set_mixing(), and make sure all mixing parameters can be got by this interface.
  3. polish corresponding UnitTests.

@WHUweiqingzhou WHUweiqingzhou self-assigned this Feb 2, 2024
@WHUweiqingzhou WHUweiqingzhou marked this pull request as draft February 2, 2024 09:19
@WHUweiqingzhou WHUweiqingzhou changed the title Refactor: charge mixing module Refactor: charge_mixing::set_mixing() Feb 4, 2024
@WHUweiqingzhou WHUweiqingzhou marked this pull request as ready for review February 4, 2024 06:47
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@dyzheng dyzheng left a comment

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Refactoring of charge_mixing is necessary, this PR is a good start.

@WHUweiqingzhou WHUweiqingzhou merged commit ec9e42f into deepmodeling:develop Feb 4, 2024
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@WHUweiqingzhou WHUweiqingzhou deleted the refactor_mixing_new branch February 4, 2024 09:26
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Refactor: pass all mixing parameters by Charge_Mixing::set_mixing()
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