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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.
The text was updated successfully, but these errors were encountered:
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.The text was updated successfully, but these errors were encountered: