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Add dense hamiltonian #2131

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merged 13 commits into from
Dec 7, 2019
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fdmalone
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@fdmalone fdmalone commented Dec 5, 2019

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.

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Can one of the admins verify this patch?

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Very useful feature. Still in experimental phase, documentation and tests are coming in future (See #1061).

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ye-luo commented Dec 6, 2019

Okay to test

@mmorale3 mmorale3 merged commit a4df9a8 into QMCPACK:develop Dec 7, 2019
@fdmalone fdmalone deleted the add_dense_hamiltonian branch December 11, 2019 19:47
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4 participants