Implemented density transfer, added timings to hessian #878
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Hi and thanks for this, looks useful! Generally the code looks a bit complicated because of all the cartesian indices. Would it not be simpler to vectorize the arrays (ie rho_vec = reshape(rho, prod(fft_size), 2) and have transfer_mapping work with just integers?
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Thank you for suggesting those 3 changes to About the array vectorization: We're using the CartesianIndices because one has 8 parallelepiped-shaped blocks of indices to be returned (we wanted to make use of this). I haven't found an easy way of doing this in 1d... Btw I should have implemented the tests for the density transfer and fixed some bugs. |
Co-authored-by: Michael F. Herbst <[email protected]>
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Added
transfer_densityAdded a non-k-point-specific
transfer_mappingAdded timings to hessian functions