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Feature: support automatic binary output of charge density #4991

Merged
merged 18 commits into from
Aug 28, 2024
Merged

Feature: support automatic binary output of charge density #4991

merged 18 commits into from
Aug 28, 2024

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kirk0830
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@kirk0830 kirk0830 commented Aug 23, 2024 •
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Linked Issue

Partially fix #4905, fix #4964

What's changed?

Now ABACUS supports the automatically backup of charge density in binary format, and can be transferred to Quantum ESPRESSO use directly. Once user wants to benefit from the restart functionality, set init_chg auto.
For users who do not want the output, specify out_chg as -1.

Limitation

there are still several SCF loops if use it (or Gaussian cube) to restart ultrasoft pseudopotential run.

@kirk0830 kirk0830 marked this pull request as draft August 23, 2024 03:50
@kirk0830 kirk0830 marked this pull request as ready for review August 23, 2024 08:57
@kirk0830 kirk0830 changed the title Feature: support binary output of charge density Feature: support automatic binary output of charge density Aug 23, 2024
@kirk0830 kirk0830 requested a review from YuLiu98 August 23, 2024 09:04
@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label Aug 23, 2024
kirk0830 and others added 2 commits August 24, 2024 19:27
@kirk0830
Revert "disable the auto-output of charge density binary in integrate…
5b3af0b 
…d test"

This reverts commit 66f46bc.

revert the addition of `out_chg -1` line for integrated tests
@kirk0830
Merge branch 'develop' into out-chg-bin
359ea26
YuLiu98
YuLiu98 reviewed Aug 25, 2024
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@mohanchen mohanchen merged commit bdc21c2 into deepmodeling:develop Aug 28, 2024
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@kirk0830 kirk0830 deleted the out-chg-bin branch August 28, 2024 05:42
@scott-5
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scott-5 commented Sep 2, 2024 •
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I set the out_chg -1 in INPUT, and that parameter in OUT.ABACUS/INPUT seems to still be the default 0 3 (i.e. output {suffix}-CHARGE-DENSITY.restart ). @kirk0830

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kirk0830 commented Sep 6, 2024

I set the out_chg -1 in INPUT, and that parameter in OUT.ABACUS/INPUT seems to still be the default 0 3 (i.e. output {suffix}-CHARGE-DENSITY.restart but SPIN*_CHG.cube ). @kirk0830

@scott-5 Hi, I have fixed this, you can have a try now, if still appears, you can contact with me

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scott-5 commented Sep 6, 2024

Now set out_chg -1, it will take effect.

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@mohanchen mohanchen mohanchen approved these changes

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Binary format of charge density output Request: restart various kinds of ABACUS calculation?
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@kirk0830 @scott-5 @mohanchen @YuLiu98