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Filter out grid points with negligible weights in horton3 adapter #36

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Filter out grid points with negligible weights in horton3 adapter #36

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15799da
Filter out grid points with negligible weights in horton3 adapter
Ao-chuba Jan 25, 2026
a85f4d7
Fix CI: Pin scipy<1.15 and update tests for compatibility in horton3 …
Ao-chuba Feb 7, 2026
5be88d8
Revert scipy version pinning and compatibility wrapper (issue fixed u…
Ao-chuba Feb 9, 2026
2c384a9
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 9, 2026
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8 changes: 7 additions & 1 deletion src/denspart/adapters/horton3.py
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Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,7 @@
from gbasis.evals.eval import evaluate_basis
from gbasis.evals.eval_deriv import evaluate_deriv_basis
from gbasis.wrappers import from_iodata
from grid.basegrid import Grid
from grid.becke import BeckeWeights
from grid.molgrid import MolGrid
from grid.onedgrid import GaussChebyshev
Expand Down Expand Up @@ -116,10 +117,15 @@ def _setup_grid(atnums, atcoords, nrad, nang, store_atgrids):
oned = GaussChebyshev(nrad)
rgrid = BeckeRTransform(1e-4, 1.5).transform_1d_grid(oned)
grid = MolGrid.from_size(atnums, atcoords, nang, rgrid, becke, store=store_atgrids)

# Remove grid points with zero weight
if not store_atgrids:
keep = grid.weights > 1e-15
grid = Grid(grid.points[keep], grid.weights[keep])
assert np.isfinite(grid.points).all()
assert np.isfinite(grid.weights).all()
assert (grid.weights >= 0).all()
# TODO: remove grid points with zero weight

return grid


Expand Down