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Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy #3606

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merged 6 commits into from
Feb 20, 2024

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kirk0830
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@kirk0830 kirk0830 commented Feb 6, 2024

This cannot solve the bad condition of QO overlap.

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  • Have you linked an issue with this pull request?
  • Have you noticed possible changes of behavior below or in the linked issue?
  • Have you explained the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi? (ignore if not applicable)

Linked Issue

Fix #3607

What's changed?

  • correct the last param in initializing two-center-integral.
  • add one more function to generate hydrogen-like orbital, for the most realistic, and the smallest space

Any changes of core modules? (ignore if not applicable)

No.

@kirk0830 kirk0830 changed the title Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy, Fix: correct the way to use two-center-intergral and support more hydrogen-like orbitals strategy Feb 6, 2024
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@dyzheng dyzheng left a comment

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LGTM

@dyzheng dyzheng merged commit 3649d4c into deepmodeling:develop Feb 20, 2024
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@kirk0830 kirk0830 deleted the qo-additional-4 branch March 9, 2024 09:45
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Fix: two-center-integral used in toQO module is parameterized mistakely and cannot provide expected accurancy
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