Draft: Resolve "Adding stablizing terms to the force constant model for MD/MC purposes"
requested to merge 256-explore-adding-stablizing-terms-to-the-force-constant-model-for-md-mc-purposes into master
A number of stabilizing calculators have been implemented:
-
OnSiteCalculator
: defines an artificial potential binding the atoms to their lattice sites. Think of it as a general Einstein crystal potential. Has no knowledge of orbits or species. -
SimplePairCalculator
: defines a pair interaction among all atoms and treats all atoms as the same species and with no knowledge of orbits. -
PairPotential
: Orbit based interaction based on linear combinations of a user defined basis functions. Only works for pairs at the moment but can be modified to define an onsite interaction too. An auxiliary function calculates a sensing matrix given an atoms object with an attachedPairPotential
. -
ZBLCalculator
: The proposed zbl interaction. The prefactor is most likely wrong -
InvCalculator
: old implementation which can be implemented as aSimplePairCalculator
now.
The PairPotential
is probably the most interesting and an example is provided in the examples directory under stabilizing_md/pair_pot.py
Your initial thoughts?
Closes #256 (closed)
Edited by Paul Erhart