This diff introduces a cached function for looking up the basis set parameters and converting those into mess.Orbital instances. The cached object is centered on the origin so the last step is to move the basis functions to the correct atom center.
This appears to save some time in the benchmark added:
Name (time in ms) Min Max Mean StdDev Median IQR Outliers OPS Rounds Iterations
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test_construct_basis (NOW) 10.6405 (1.0) 11.6807 (1.0) 11.0971 (1.0) 0.4134 (1.0) 11.1947 (1.0) 0.5950 (1.03) 2;0 90.1137 (1.0) 5 1
test_construct_basis (0001_a11be28) 23.0007 (2.16) 24.9462 (2.14) 23.5519 (2.12) 0.7894 (1.91) 23.2954 (2.08) 0.5754 (1.0) 1;1 42.4594 (0.47) 5 1
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Still testing how this impacts the batching implementation.
This diff introduces a cached function for looking up the basis set parameters and converting those into
mess.Orbitalinstances. The cached object is centered on the origin so the last step is to move the basis functions to the correct atom center.This appears to save some time in the benchmark added:
Still testing how this impacts the batching implementation.