Device UKS/GKS Implementation#91
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wavefunction91 merged 81 commits intowavefunction91:masterfrom Jul 30, 2024
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wavefunction91
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Quick once over - this looks like a good start. Definitely want to get UKS GGA + unification of the RKS/UKS drivers (e.g. the local_work bits). Will do a more thorough review once its more complete!
added 7 commits
November 30, 2023 13:37
… some overloaded funcs
mikovtun
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Dec 1, 2023
mikovtun
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Jul 9, 2024
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wavefunction91
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Add a screenshot / terminal output showing no performance degradation for Ubi DZ/PBE between current master and this PR + the misc minor changes noted, and this is g2g.
Sorry for the delay.
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| if (mtemp > dtolsq) { | ||
| const double inv_mnorm = rsqrt(mtemp); | ||
| mnorm = 1./inv_mnorm; |
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For future note, this is likely the culprit for #134.
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This PR adds device (CUDA) support for XC calculations with Unrestricted and Generalized Kohn-Sham references. LDA and GGA functionals are supported.