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Add screening to point charge and related quantities and tests #219

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64f58ce
Add screening and test to evaluate_stress_tensor
marco-2023 Sep 27, 2025
5d0d622
Set screening of integrals to False by default
marco-2023 Oct 25, 2025
8e6bb37
Add screening and test to evaluate_ehrenfest_force
marco-2023 Sep 27, 2025
72ab5d3
Add screening and test to evaluate_ehrenfest_hessian
marco-2023 Sep 27, 2025
6644798
Add screening and test to evaluate_ehrenfest_hessian
marco-2023 Sep 27, 2025
c4662c4
Set screening default to False and update docstrings
marco-2023 Oct 25, 2025
9e75b41
Add screening to point_charge
marco-2023 Sep 27, 2025
a012b46
Add minor grammar fix to documentation
marco-2023 Oct 26, 2025
047124d
Add screening tests to point_charge
marco-2023 Sep 27, 2025
4f5108c
Add screening tests to angular momentum integrals
marco-2023 Sep 27, 2025
a2dfc21
Simplify density tests parametrization
marco-2023 Oct 26, 2025
2567ff1
Add screening to nuclear_electron_attraction
marco-2023 Sep 28, 2025
2350cfc
Test screening for nuclear_electron_attraction
marco-2023 Oct 26, 2025
508f16b
Fix inconsitency in a comment, simplify tests parametrizations for an…
marco-2023 Oct 26, 2025
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Add minor grammar fix to documentation
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marco-2023 committed Oct 26, 2025
commit a012b4609bedc35c50c3e40d4c98a6aee2b3fa5e
2 changes: 1 addition & 1 deletion gbasis/evals/eval_deriv.py
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Expand Up @@ -82,7 +82,7 @@ def construct_array_contraction(
contraction (_eval_first_second_order_deriv_contractions()).
screen_basis : bool, optional
Whether to screen out points that are too far from the contraction center. Default value
False.
is False.
tol_screen : float
Screening tolerance for excluding points. This value, together with the
minimum contraction parameters, determines a cutoff distance. Points
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