Add RI and THC-ISDF two-electron integral factorizations#66
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rubber-duck-debug wants to merge 2 commits intohatemhelal:mainfrom
Open
Add RI and THC-ISDF two-electron integral factorizations#66rubber-duck-debug wants to merge 2 commits intohatemhelal:mainfrom
rubber-duck-debug wants to merge 2 commits intohatemhelal:mainfrom
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Consolidate into mess/two_electron.py with string-based coulomb= parameter on Hamiltonian. THC-K follows arXiv:1911.00470 Eq. 38.
THC-ISDF approximates the O(N^4) ERI tensor as a product of collocation matrices X (N, M) and a small core Z (M, M), reducing per-iteration Coulomb to O(NM + M^2) and exchange to O(N^2*M + NM^2). The hybrid RI-J/THC-K variant uses exact RI for Coulomb and cheap THC for exchange. Interpolation points are selected via QRCP on AO pair products, with CVT prescreening for large grids. Z is fit by pseudoinverse against either the full ERI (isdf_thc) or RI three-center integrals (isdf_thc_ri), avoiding the full ERI entirely in the latter case.
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