Second derivative integrals for int3c1e#129
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Add 4 new second-derivative 3-center 1-electron overlap integrals needed for the GOSTSHYP analytical Hessian: - int3c1e_ipip1: (nabla nabla, ,) d²/dR₁² - int3c1e_ip1ip2: (nabla, , nabla) d²/(dR₁ dR₃) - int3c1e_ipvip1: (nabla, nabla, ) d²/(dR₁ dR₂) - int3c1e_ipip2: (, , nabla nabla) d²/dR₃² All integrals verified via: - Shape tests (9 components) - Symmetry (d²/dα dβ = d²/dβ dα) - Translational invariance (ipip1 + ipvip1 + ip1ip2 = 0) - Finite difference of int3c1e_ip1 (errors < 1e-7)
Address review findings: - Use custom basis with s/p/d/f/g shells (l=0-4) in FD test molecule to stress-test G1E_D_I/G1E_D_J recursion at high angular momentum - Add direct ctypes tests (optimizer + non-optimizer paths) for all 4 new integrals in test_int3c1e.py, matching established testsuite pattern - Document co-centered pair exclusion in ipip1/ipvip1 FD tests
…-derivatives Add int3c1e second-derivative integrals
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Hi,
I need these integrals for a hobby project I'm working on, so I thought maybe these are of use for other people, too.
I don't know if the exhaustive tests are needed, but better safe than sorry 😄
Please let me know what I should change/adapt!
Best,
Max