DFTD3 and DFTD4 interfaces
Project description
This repo repackges the DFT-D3 (https://github.com/dftd3/simple-dftd3) and DFT-D4 (https://github.com/dftd4/dftd4) for PySCF. OpenMP for the two packages are disabled in this repo due to its potential conflicts to PyTorch. This is the main difference to the multi-threading versions of dftd3 and dftd4 released on PyPI.
pip install pyscf-dispersion
If PyTorch is not used in your program, you can still install the
multi-threading releases through pip install dftd3 dftd4
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