Utilities

Numerical helper routines shared across the high-level and low-level interfaces.

KIM_API.add_forces — Method
add_forces(idx::AbstractArray{<:Integer}, src::AbstractArray)

Perform a scatter-add operation to accumulate forces. This function is specifically designed to accumulate forces from multiple atoms into a single destination array based on the provided indices.

Arguments

  • src::AbstractArray: Source array containing forces to be added.
  • idx::AbstractArray{<:Integer}: Indices in the destination array where forces will be accumulated.

Returns

  • A new array containing the accumulated forces at the specified indices.

Note

  • This function assumes that idx contains valid indices for the destination array.
  • The destination array is initialized to zero before accumulation.

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KIM_API.scatter_add! — Method
scatter_add!(dst::AbstractArray, src::AbstractArray, idx::AbstractArray; dims=1)

Perform a scatter-add operation in-place. This function adds elements from src to dst at the indices specified by idx. It is useful for accumulating results in a pre-allocated destination vector.

Arguments

  • dst::AbstractArray: Destination vector where elements will be added.
  • src::AbstractArray: Source vector whose elements are added to dst.
  • idx::AbstractArray{<:Integer}: Indices in dst where src elements will be added.
  • dims::Int: Dimension along which to scatter-add. Default is 1.

Returns

  • The modified dst vector with accumulated results.
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