Mention support for GPU4PySCF
Browse files
README.md
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@@ -90,8 +90,10 @@ License
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with the Skala-1.1 exchange-correlation functional. Note that, as
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with all density functionals, energy differences are predicted much
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more reliably than total energies of individual molecules.
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4. The SCF implementation provided uses
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functional so that other, more optimized open-source SCF
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codes—including GPU-enabled ones—can integrate it into their
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pipelines, for instance through GauXC. A compatible fork of GauXC is
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with the Skala-1.1 exchange-correlation functional. Note that, as
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with all density functionals, energy differences are predicted much
|
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more reliably than total energies of individual molecules.
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4. The SCF implementation provided uses
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[PySCF and GPU4PySCF](https://arxiv.org/abs/2603.14155),
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which runs the functional on CPU and GPU.
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We also provide a traced version of the Skala-1.1
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functional so that other, more optimized open-source SCF
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codes—including GPU-enabled ones—can integrate it into their
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pipelines, for instance through GauXC. A compatible fork of GauXC is
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