graphcore-research / pyscf-ipu

PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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WIP: nuclear gradients #101

Open hatemhelal opened 10 months ago

hatemhelal commented 10 months ago

To perform tasks such as geometry optimisation or molecular dynamics we need a way to compute the gradient of the total energy with respect to the nuclei centers. This PR adds the analytic evaluation of components of the energy: