theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
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Slightly more efficient APG and APsetG #54

Closed kimt33 closed 6 years ago

kimt33 commented 6 years ago

By default, the column index that corresponds to a given orbital pair (and vice versa) is found with a dictionary. Since APG and APsetG have specific patterns for the orbital pairs used, the column index is found using a formula instead, which should be slightly more efficient.