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Feature: a new mixing method for magnetic calculations#3226

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WHUweiqingzhou merged 46 commits into
deepmodeling:developfrom
WHUweiqingzhou:develop
Nov 23, 2023
Merged

Feature: a new mixing method for magnetic calculations#3226
WHUweiqingzhou merged 46 commits into
deepmodeling:developfrom
WHUweiqingzhou:develop

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@WHUweiqingzhou

@WHUweiqingzhou WHUweiqingzhou commented Nov 17, 2023

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Fix #3225

What's changed?

  1. Add Functions to Allocate/Destroy/Calculate magnetic density array
  2. Change mix_rho
  3. Change Kerker and inner product with new rho input
  4. change default value of mixing
  5. remove charge_mixing::autoset()
  6. Add corresponding documentation
  7. Fix charge_mixing_test
  8. update some CI tests by setting mixing_gg0=0.0

Note:
This PR will introduce some warnings in CI tests even with nspin=1 since it changes the default value of mixing_gg0 from 0.0 to 1.0, you can fix them by adding mixing_gg0=0.0 in INPUT file.

Please see detail and heavy tests in documentation A new mixing method for magnetic calculations

@WHUweiqingzhou WHUweiqingzhou self-assigned this Nov 17, 2023
Comment thread source/module_base/module_mixing/plain_mixing.h Outdated
Comment thread source/module_elecstate/module_charge/charge_mixing.h
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Feature: mix charge density and magnetic density separately

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