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Support Weight Matrices #202

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PaulWAyers opened this issue Aug 2, 2023 · 0 comments
Open

Support Weight Matrices #202

PaulWAyers opened this issue Aug 2, 2023 · 0 comments

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@PaulWAyers
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Currently, we allow weights for each dimension, and then use a (diagonal) weight matrix. In some applications in quantum mechanics, it would be useful to have a positive semidefinite weight matrix (which would be symmetric in all cases I can imagine). The idea would be to let the user pass a vector (then construct a diagonal weight matrix) or a matrix (then use the matrix).

In the cases I'm thinking about, the weight matrix would be the atomic-orbital overlap matrix or the one-electron reduced density matrix.

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