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Fix: various matrix elements calculations in orbital generation #3940
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This PR has been converted to a draft since its consequence to subsequent spillage optimization is not fully studied yet. It might be better to merge this PR after sufficient tests on the final orbitals. @kirk0830 |
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The change in bessel_basis is the key of this PR, previous polynomial interpolation is wrongly implemented
Reminder
Linked Issue
Fix #3618
Resolve #3616
Unit Tests and/or Case Tests for my changes
What's changed?
Any changes of core modules? (ignore if not applicable)
No.