AO Integrals #134
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AO Integrals #134
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ryanmrichard
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Can we split the DF modules off into a second PR? I wanted to get some preliminary data with the J/K UQ stuff.
| const auto& I = eri_mod.run_as<pt_4c>(std::move(ij_v_kl)); | ||
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| simde::type::tensor j; | ||
| j.multiplication_assignment("i,j", p("k,l"), I("i,j,k,l")); |
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| j.multiplication_assignment("i,j", p("k,l"), I("i,j,k,l")); | |
| j("i,j") = p("k,l") * I("i,j,k,l"); |
This is the intended DSL usage.
| const auto& I = eri_mod.run_as<pt_4c>(std::move(ik_v_lj)); | ||
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| simde::type::tensor k; | ||
| k.multiplication_assignment("i,j", p("k,l"), I("i,k,l,j")); |
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| k.multiplication_assignment("i,j", p("k,l"), I("i,k,l,j")); | |
| k("i,j") = p("k,l") * I("i,k,l,j"); |
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Yeah, I was considering splitting the DF part off. That sounds good. |
ryanmrichard
approved these changes
Feb 14, 2025
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Description
Relocating the AO Integrals modules from SCF to here.