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Fix #5640

@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Dec 5, 2024
@mohanchen mohanchen merged commit ce1fecf into deepmodeling:develop Dec 5, 2024
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@mohanchen mohanchen added the Refactor Refactor ABACUS codes label Dec 5, 2024
@WHUweiqingzhou WHUweiqingzhou deleted the mixing branch December 26, 2024 06:44
Fisherd99 pushed a commit to Fisherd99/abacus-BSE that referenced this pull request Mar 31, 2025
* init_mixing before beforescf()

* update the result.ref in 384_NO_GO_S1_HSE_loop0_PU
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Bugs Bugs that only solvable with sufficient knowledge of DFT Refactor Refactor ABACUS codes

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The scf step number of density-matrix pulay mixing is much larger than before

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