Speed up wavefunction coefficient generation #18
Merged
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Create an index map for quick access during WF coeff generation. Reduces time complexity of the generation function from
O(M*N)
toO(NlogN)
, whereM
is the number of input determinants andN
is the number of unique input determinants.The old
MlogN
scaling came from the fact that we conducted a search (np.where
) through all unique determinants (N
) for each input determinant (M
).While the process of creating the coefficient array itself has been improved to
O(M)
, the function is now bounded by thenp.unique
call, which performs anNlogN
sorting routine.