Add screening to point charge integrals #214

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marco-2023 wants to merge 12 commits into theochem:master from marco-2023:point_charge_scr

Contributor

marco-2023 commented Sep 27, 2025

Add screening to point charge integrals.

The integral between two contractions, contraction_1 and contraction_2, is replaced by zeroes if the two contractions are too far apart (overlap screening).
The contributions from a point_charge_A to the integral between two contractions, contraction_1 and contraction_2, are replaced by zeroes if A is too far apart from contraction_1 or contraction_2.

Checklist

Write a good description of what the PR does.
Add tests for each unit of code added (e.g. function, class)
Update documentation
Squash commits that can be grouped together

Type of Changes

	Type
✓	✨ New feature
✓	🔨 Refactoring
✓	📜 Docs

Related

marco-2023 added 12 commits

September 26, 2025 23:12


          Test both deriv_type cases for density module tests

9676bcd


          Remove now superfluous test_density_direct file

a25dd16

Now the same tests are ran by passing the deriv_type parameter
to the unified density tests.


          Add screening and test to evaluate_stress_tensor

e28efb0


          Add screening and test to evaluate_ehrenfest_force


          Add screening and test to evaluate_ehrenfest_hessian

da99acc


          Add screening to point_charge

fc3247b


          Add screening tests to point_charge

e5e606e


          Add fixes to point_charge

7f425e4

The screening of point_charge was breaking electrostatic_potential


          Remove point (atom) screening for point_charge integrals

b3046d2

The criteria used was too aggressive and the introduced error was
too big.


          Fix point_charge test for screening

18e08d4


          Add screening to rest of point_charge tests

c7ed973


          Add fix for libcint tests

23fa31d

Non screened integrals were being compared to screened libcint
integrals

Contributor Author

marco-2023 commented Sep 29, 2025

It is not clear why the tests fail. I will re-check everything

marco-2023 closed this

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