You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Add the option for condensing SVs for single-component systems
Figure out how to modify tree.eval() to handle proper application of U' terms to force vectors. This will involve modifying evaluator.evaluate() to not sum over the last dimension, then letting the tree apply the proper branch depending on the atom type. Note that since sv.loop() should return values with the same format as evaluator.evaluate(), this means that you will also need to modify sv.loop() to have an extra dimension in the force matrix.
The text was updated successfully, but these errors were encountered:
tree.eval()
to handle proper application of U' terms to force vectors. This will involve modifyingevaluator.evaluate()
to not sum over the last dimension, then letting the tree apply the proper branch depending on the atom type. Note that sincesv.loop()
should return values with the same format asevaluator.evaluate()
, this means that you will also need to modifysv.loop()
to have an extra dimension in the force matrix.The text was updated successfully, but these errors were encountered: