Port XC term instantiation and forces to GPU #1061
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mfherbst
reviewed
Feb 14, 2025
mfherbst
reviewed
Feb 17, 2025
mfherbst
reviewed
Feb 17, 2025
src/terms/xc.jl
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| .* (-2T(π)) .* G .* im | ||
| ./ sqrt(basis.model.unit_cell_volume)) | ||
| Gs = G_vectors(basis) | ||
| work = to_device(basis.architecture, zeros(Complex{TT}, length(Gs))) |
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Can't you allocate the zeros directly on the device (see zeros_like function in DFTK)
src/terms/xc.jl
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| nlcc_groups = [(igroup, group) for (igroup, group) in enumerate(basis.model.atom_groups) | ||
| if has_core_density(model.atoms[first(group)])] | ||
| if has_core_density(basis.model.atoms[first(group)])] |
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Maybe use filter here ... and then only add the igroup in the for loop in _forces_xc below. I find it a little strange that the index is added, but this is not really used for anything in this function, but only in the called function. That's a little surprising.
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Implemented suggested changes and type instabilities in |
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Applied similar strategy as PR #1056 in order to port the XC term to the GPU.
The
_force_xcfunction makes this a little bit awkward for the forces.