one index screening - #211

Merged

marco-2023 merged 31 commits into

theochem:masterfrom

ohzde:screening

Sep 26, 2025

Commits on Jul 14, 2025

add screening for `eval.py`
ohzde
committed
073fac1
add screening for `eval_derive.py`
ohzde
committed
f11a184
add `evaluate_basis_mask()` to `screening.py`
ohzde
committed
140dffa
add test for `eval.py`
ohzde
committed
d7662de
add test for `eval_deriv.py`
ohzde
committed
d9d4599
add screening for `density.py`
ohzde
committed
9c92c17
add test for `density.py`
ohzde
committed
ae87675
add screening for `stress_tensor.py`
ohzde
committed
81d0f79
add test for `stress_tensor.py`
ohzde
committed
ca8801f
fix math for `evaluate_contraction_mask()` docstring
ohzde
committed
1ed9d6d
fix math for `evaluate_contraction_mask()`
ohzde
committed
4f728ee
fix `screening.py`
ohzde
committed
7201184

Commits on Aug 10, 2025

Add density screening points mask
marco-2023
committed
084326f
Add function to compute screening cutoff radius
marco-2023
committed
f812fee
Simplify evaluation screening base function
marco-2023
committed
b02ec02

Commits on Aug 11, 2025

Add test for is_two_index_overlap_screened function
marco-2023
committed
3f922d2
Improve screening documentation
marco-2023
committed
e9aad07

Commits on Aug 23, 2025

correct formula, use basis set instead of contraction
ohzde
committed
31dd485
update based on the new mask function
ohzde
committed
44ff6ba
correct the issues for the test
ohzde
committed
ef12ea3
tests for screening accuracy
ohzde
committed
7ed62ee

Commits on Sep 10, 2025

Clean get_points_mask_for_contraction screening function
marco-2023
committed
59da346

Commits on Sep 18, 2025

Fix eval screening
marco-2023
committed
f71ba2d
Add screening to basis evaluation
marco-2023
committed
c07e687
Test compute_primitive_cutoff_radius
marco-2023
committed
c6ec618
Add screening to density evaluation
marco-2023
committed
0c4a12a
Remove unnecessary prints
marco-2023
committed
c8a4ca6

Commits on Sep 19, 2025

Remove screening from eval tests
marco-2023
committed
ac20a62

Commits on Sep 20, 2025

Remove screening from density and direct_density tests
marco-2023
committed
7f9819a
Merge branch with fixed eval screening
marco-2023
committed
235c734
Update tests/test_screening.py

marco-2023
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Copilot
authored
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