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Refactor: charge_mixing#3250

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Qianruipku merged 12 commits intodeepmodeling:developfrom
Qianruipku:hotfix2
Nov 25, 2023
Merged

Refactor: charge_mixing#3250
Qianruipku merged 12 commits intodeepmodeling:developfrom
Qianruipku:hotfix2

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@Qianruipku Qianruipku commented Nov 23, 2023

move functions in mixing to cpp files
Before: only one mixing_beta can be used for this mixing
After: We can define any form of mixing_beta function.
Add UTs for double_grid
fix different charge_mixing reults of USPP (NSPIN = 2) because the global varibal in mixing of #3226
Change time out to 1600 s

Update results by #2998 mentioned in #3242
The results changed because:

  1. the memory of rho is changed from rho[is][nrxx] to rho[ns*nrxx]
  2. ndim = 7 in LCAO is changed to ndim = 8

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  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

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Before: only one mixing_beta can be used for this mixing
After: We can define any form of mixing_beta function.
@Qianruipku Qianruipku marked this pull request as draft November 23, 2023 05:53
@Qianruipku Qianruipku marked this pull request as ready for review November 23, 2023 07:31
@YuLiu98 YuLiu98 self-requested a review November 25, 2023 02:22
@Qianruipku Qianruipku requested review from WHUweiqingzhou and removed request for WHUweiqingzhou November 25, 2023 02:42
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Thanks for your effort! This refactor is helpful for the implementation of new mixing method.

@Qianruipku Qianruipku merged commit 23c7361 into deepmodeling:develop Nov 25, 2023
@Qianruipku Qianruipku deleted the hotfix2 branch November 25, 2023 04:59
@hongriTianqi
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@Qianruipku This PR does not reduce the number of Warnings.

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4 participants