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Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation #3330

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merged 8 commits into from
Dec 14, 2023

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WHUweiqingzhou
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@WHUweiqingzhou WHUweiqingzhou commented Dec 13, 2023

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According to our roadmap for mixing method #3138
Fix #3285 for nspin=4

What's changed?

  1. Mix density and magnetism {mx,my,mz} separately.
  2. Kerker density and magnetism {mx,my,mz} separately.
  3. Change default value of mixing_beta_mag and mixing_gg0_mag for nspin=4
  4. update the reference date of 104_PW_NC_magnetic

Note:

  1. In 104_PW_NC_magnetic, old mixing method give the total energy -5.866175e+03, while the new method can give a lower one -5.866197e+03. This mean old method fails to find the lowest state.
  2. Default value mixing_beta_mag and mixing_gg0_mag is changed in this PR. Before this PR, the default value mixing_beta_mag=mixing_beta, mixing_gg0_mag=mixing_gg0. After this PR, the default value mixing_beta_mag=4*mixing_beta, mixing_gg0_mag=0.0.

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@dyzheng dyzheng left a comment

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This PR can improve the performance of mixing for NSPIN=4 cases.

@dyzheng dyzheng merged commit 0d2d1ae into deepmodeling:develop Dec 14, 2023
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@WHUweiqingzhou WHUweiqingzhou deleted the mixing_nspin4 branch December 15, 2023 03:42
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Feature: update mixing method for non-colinear calculation
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