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Rafael-G-C
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pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
http://www.patonlab.com
MIT License
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Optimization ideas
#12
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robertodr
opened
3 years ago
robertodr
commented
3 years ago
Profile execution:
https://jax.readthedocs.io/en/latest/profiling.html
Not sure whether the tools at this link are only relevant on GPU/TPU.
Use
JIT
For higher orders, only generate unique index combos and then replicate to full format using symmetry.