A simple external field (hpmc.field.callback()) added to HPMC to compute interaction energies from within python and feed them back into the MC loop. The use case is to run a global energy minimization using an outer MC loop and a local energy quench with MD (such as a few hundred steps of FIRE). This is inspired by the GMIN fortran code by the Wales group. I have a working example script available and can add it to the documentation.
Note: The callback uses snapshots, and is therefore not efficient when the energy evaluation is cheap.
Suggested change log entry:
*hpmc.field.callback() now enables MC energy evaluation in a python function
Unit test will still be added.
This PR should be merged after box_relax_with_fire (pull request #354)
A simple external field (hpmc.field.callback()) added to HPMC to compute interaction energies from within python and feed them back into the MC loop. The use case is to run a global energy minimization using an outer MC loop and a local energy quench with MD (such as a few hundred steps of FIRE). This is inspired by the GMIN fortran code by the Wales group. I have a working example script available and can add it to the documentation.
Note: The callback uses snapshots, and is therefore not efficient when the energy evaluation is cheap.
Suggested change log entry:
*
hpmc.field.callback()now enables MC energy evaluation in a python functionUnit test will still be added.
This PR should be merged after box_relax_with_fire (pull request #354)