fix: constant_terms.py qao=3 issue#214
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rugwed-lokhande merged 1 commit intoJun 7, 2026
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Easiest review of all time! Thanks @rugwed-lokhande
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This PR fixes the third-order QAO3 active-energy constant-term generation in
gen_constant_terms.Previously, the
d3_g_e_wfnparams2contribution fororder == 3was contracted with the second-order and first-order wavefunction responses, corresponding toG_Epp * p2 * p1 * E1. This was incorrect. The third-order FANPT expression requires this term to be contracted with two first-order wavefunction responses, corresponding toG_Epp * p1 * p1 * E1.The fix replaces the incorrect
previous_responses[1][:-1]response vector withprevious_responses[0][:-1]in thed3_g_e_wfnparams2contraction.