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Feature: enable lcao_in_pw function on present version #3057

Merged
merged 26 commits into from
Dec 21, 2023
Merged

Feature: enable lcao_in_pw function on present version #3057

merged 26 commits into from
Dec 21, 2023

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kirk0830
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@kirk0830 kirk0830 commented Oct 9, 2023 •
edited

Changes

  • Modify time when initialize pw wavefunction
  • Support float/double/std::complex<float>/std::complex<double> with psi::DEVICE_CPU/psi::DEVICE_GPU feature, in accord with the newest implementation of ESolver_KS_PW

Calculation result comparison

case ref new implementation delta E (eV)
401_NP_KP_sp -712.4253628200150388 -712.4239765233179 0.0013862966
401_NP_KP_spd -211.3197071622673775 -211.3197071630929 0.0000000008

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kirk0830 commented Oct 9, 2023

Link to issue #2973

@kirk0830 kirk0830 added Code Quality Feature Discussed The features will be discussed first but will not be implemented soon and removed Device labels Oct 9, 2023
@kirk0830 kirk0830 marked this pull request as ready for review October 10, 2023 05:53
@kirk0830 kirk0830 requested a review from dyzheng October 10, 2023 06:10
@kirk0830 kirk0830 changed the title Feature: enable lcao_in_pw function on present version Refactor: enable lcao_in_pw function on present version Oct 10, 2023
@kirk0830 kirk0830 self-assigned this Oct 13, 2023
@kirk0830 kirk0830 marked this pull request as draft October 18, 2023 10:06
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@dyzheng suggest make lcao_in_pw workflow more individual, especially for branching HSolver and ESolver classes. This draft will exist here for long time.

@hongriTianqi hongriTianqi mentioned this pull request Oct 25, 2023
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Fix #2973

@kirk0830 kirk0830 marked this pull request as ready for review November 10, 2023 10:06
dyzheng
dyzheng approved these changes Dec 21, 2023
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Thanks for your contribution for recover the feature for LCAO_in_PW SCF calculation.
I hope you can add some documents in on-line documentations for this feature.

@dyzheng dyzheng changed the title Refactor: enable lcao_in_pw function on present version Feature: enable lcao_in_pw function on present version Dec 21, 2023
@dyzheng dyzheng merged commit a21e80c into deepmodeling:develop Dec 21, 2023
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@dyzheng dyzheng mentioned this pull request Dec 21, 2023
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@kirk0830 kirk0830 deleted the lcao_in_pw branch December 22, 2023 04:14
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@dyzheng dyzheng dyzheng approved these changes

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