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Fix memory usage issue in evaluate_density (#121) #191

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Fix memory usage issue in evaluate_density (#121) #191

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9c0be30
Fix memory usage issue in `evaluate_density` (#121)
msricher Jun 26, 2024
f73b556
Add chunked algorithm
msricher Jul 8, 2024
a061e5f
Fix chunking
msricher Jul 10, 2024
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4 changes: 1 addition & 3 deletions gbasis/evals/density.py
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Original file line number Diff line number Diff line change
Expand Up @@ -57,9 +57,7 @@ def evaluate_density_using_evaluated_orbs(one_density_matrix, orb_eval):
" of the orbital evaluations."
)

density = one_density_matrix.dot(orb_eval)
density *= orb_eval
return np.sum(density, axis=0)
return np.einsum("pq,qn,pn->n", one_density_matrix, orb_eval, orb_eval, optimize=True)


def evaluate_density(one_density_matrix, basis, points, transform=None, threshold=1.0e-8):
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