Add raw_weights field to XCTask for pre-partition quadrature weights#190
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tvogels wants to merge 1 commit intowavefunction91:masterfrom
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Add raw_weights field to XCTask for pre-partition quadrature weights#190tvogels wants to merge 1 commit intowavefunction91:masterfrom
tvogels wants to merge 1 commit intowavefunction91:masterfrom
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Adds a raw_weights vector to XCTask that preserves the original quadrature weights before molecular partition scaling. With this change, neural network functionals can make use of atomic grids for internal integration. The merge and merge_with helpers are updated to propagate raw_weights when present. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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@tvogels Thanks. What's the use case for this? That's a lot of storage for large problems. Could be O(GB). |
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Adds a
raw_weightsvector toXCTaskthat preserves the original quadrature weights before molecular partition scaling. With this change, neural network functionals can make use of atomic grids for internal integration.The
mergeandmerge_withhelpers are updated to propagateraw_weightswhen present.