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Published 20 hours ago • verified publisher icon NQCD

MDEF enhancements

Open jamesgardner1421 opened this issue 3 years ago • 5 comments

There are a couple of things that could be done to improve performance of MDEF with tensorial and diagonal friction:

  • [ ] Ensure friction tensors are only 3*n_friction_atoms rather than 3*n_atoms in dimension. Currently there are lots of zeros which slows the eigen decomposition and matrix multiplications.
  • [ ] Make friction tensors Symmetric type, this will simplify representation of data.
  • [ ] Switch LDFA algorithm to expect only a vector of friction, rather than a diagonal matrix.

jamesgardner1421 avatar Jun 17 '21 08:06 jamesgardner1421