Add dense hamiltonian #2131
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Add dense hamiltonian #2131
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…ting for Alfredo's fix
…s from closed wfn if nup==ndoen
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Can one of the admins verify this patch? |
mmorale3
approved these changes
Dec 6, 2019
mmorale3
approved these changes
Dec 6, 2019
mmorale3
approved these changes
Dec 6, 2019
|
Okay to test |
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Add a dense implementation of factorised ERI (3-index) tensor for real hamiltonians. Avoids O(N^2M^2) memory overhead of storing half-rotated (ik|jl) used in the sparse code at a slightly increased computational cost. Ideal for larger molecules where sparsity in ERI tensor in MO basis is typically small. Works on GPU.