brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Gradient for `RealSpaceDataGrid` #157

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

This should be pretty staightforward given that FFTs exist already for the RealSpaceDataGrid and HKLData types.

Gradients should use the nabla operator (\nabla) and for a RealSpaceDataGrid{D,T} where {D,T<:Number}, the return type should be RealSpaceDataGrid{D,T} where {D,T<:SVector{D,<:Number}} (i.e. the gradient of a scalar field should be a vector field).

brainandforce commented 1 year ago

Solved with #173