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Exploit partial symmetrization to massively speedup the calculation #8
The calculation could be massively speedup by using the partial symmetrization technique.
This is implemented in the AtomicSymmetries.jl package, but would require that Julia completely handles the symmetries.
In this way, symmetrization could be carried out by using replicas only on the violated symmetries by the perturbation.
Even better, this feature of replica symmetries could be disabled at all, and then just applied a-posteriori by averaging equivalent response functions (instead of applying replica, we run in parallel equivalent responses and mutually correct the application after each average is taken).
This would improve by a factor N the scaling cost of the TDSCHA code.
The pull request in #13 addresses this case. This is done for gamma only. It could be further accelerated also considering the point group symmetries that are not violated by the imposed perturbation. This is particularly good for Raman, which could not violate any symmetry depending on the type of active modes.
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mesonepigreco commentedon Feb 8, 2026
The pull request in #13 addresses this case. This is done for gamma only. It could be further accelerated also considering the point group symmetries that are not violated by the imposed perturbation. This is particularly good for Raman, which could not violate any symmetry depending on the type of active modes.