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| subroutine, public | skala_gpw_features::skala_gpw_feature_build (features, rho_set, rho_r, particle_set, cell, requires_grad, weights, requires_coordinate_grad, requires_stress_grad, use_atom_chunks, route_atom_chunks, atom_partition) |
| | Build a flat SKALA molecular feature dictionary from a local GPW grid.
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| subroutine, public | skala_gpw_features::skala_gpw_feature_release (features) |
| | Release Torch objects and backing arrays owned by a feature bundle.
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| integer function, public | skala_gpw_features::skala_gpw_atom_subchunk_count (max_rows) |
| | Return how many atom-contiguous subchunks the cached rank chunk needs.
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| subroutine, public | skala_gpw_features::skala_gpw_atom_subchunk_layout (max_rows, atom_begin, atom_count, row_begin, row_count) |
| | Build atom and row bounds for all atom-contiguous subchunks in one pass.
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| subroutine, public | skala_gpw_features::skala_gpw_feature_build_atom_subchunk (parent, features, subchunk_index, max_rows, requires_grad) |
| | Build an atom-contiguous subchunk feature bundle from a rank-local atom chunk.
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| subroutine, public | skala_gpw_features::skala_gpw_feature_build_atom_subchunk_bounds (parent, features, atom_begin, atom_count, row_begin, row_count, requires_grad) |
| | Build an atom-contiguous subchunk feature bundle from precomputed bounds.
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| subroutine, public | skala_gpw_features::smooth_atom_partition (grid_point, atom_coords, cell, weights, partition_atom_coords, distances, pair_distances) |
| | Build Becke-like smooth atom weights for one native-grid point.
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| subroutine, public | skala_gpw_features::build_periodic_atom_image_layout (atom_coords, cell, target_atom, image_periodicity, image_coords, target_image) |
| | Build the image coordinates shared by all points of one target-atom block.
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| subroutine, public | skala_gpw_features::periodic_atom_image_partition_from_layout (grid_point, image_coords, target_image, weight) |
| | Return an image-complete periodic atom weight for a prebuilt image layout.
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| subroutine, public | skala_gpw_features::periodic_atom_image_partition (grid_point, atom_coords, cell, target_atom, weight, dweight_datom, dweight_dstrain, image_periodicity) |
| | Return the smooth weight of one reference-cell atom in an image-complete periodic atom partition. Each atom's fixed image shell is centered on the image nearest to the target atom. The list is constant over the target atom block and covariant under lattice translations of individual atoms.
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| subroutine, public | skala_gpw_features::skala_gpw_smooth_partition_derivatives (grid_point, atom_coords, cell, weights, included, dweights_datom, dweights_dstrain) |
| | Build smooth atom weights and their atom/cell deformation derivatives.
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| pure real(kind=dp) function, public | skala_gpw_features::smooth_partition_atomic_weight_scale (weight) |
| | Smoothly suppress a sparse atom row's internal quadrature weight at the layout cutoff.
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| pure real(kind=dp) function, public | skala_gpw_features::smooth_partition_atomic_weight_scale_derivative (weight) |
| | Derivative of the sparse atom-row quadrature taper with respect to partition weight.
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1.15.0