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subroutine, public | ai_contraction_sphi::ab_contract (abint, sab, sphi_a, sphi_b, ncoa, ncob, nsgfa, nsgfb) |
| contract overlap integrals (a,b) and transfer to spherical Gaussians
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subroutine, public | ai_contraction_sphi::abc_contract (abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc) |
| contract three-center overlap integrals (a,b,c) and transfer to spherical Gaussians
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subroutine, public | ai_contraction_sphi::abcd_contract (abcdint, sabcd, sphi_a, sphi_b, sphi_c, sphi_d, ncoa, ncob, ncoc, ncod, nsgfa, nsgfb, nsgfc, nsgfd) |
| contract four-center overlap integrals (a,b,c,d) and transfer to spherical Gaussians
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subroutine, public | ai_contraction_sphi::abc_contract_xsmm (abcint, sabc, sphi_a, sphi_b, sphi_c, ncoa, ncob, ncoc, nsgfa, nsgfb, nsgfc, cpp_buffer, ccp_buffer, prefac) |
| 3-center contraction routine from primitive cartesian Gaussians to spherical Gaussian functions. Exploits LIBXSMM for performance, falls back to BLAS if LIBXSMM is not available. Requires pre-allocation of work buffers and pre-transposition of the sphi_a array. Requires the LIBXSMM library to be initialized somewhere before this routine is called.
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