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More efficient way for split_x_c #100

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jeanwsr opened this issue Jan 9, 2025 · 0 comments
Open

More efficient way for split_x_c #100

jeanwsr opened this issue Jan 9, 2025 · 0 comments

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@jeanwsr
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jeanwsr commented Jan 9, 2025

In the current mcpdft split_x_c implementation, the most time-consuming step, get_ontop_pair_density, will always be performed twice. When the x and c part shares the same Pi (say tGGA_x+tGGA_c, or ftGGA_x+ftGGA_c, etc.), the procedure can probably be optimized to "get_ontop_pair_density once, then eval_ot twice", which saves roughly 50% time.

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