The HMC method requires a gradient for both dynamics and kinetic energy calculation. This function will produce an Nx3 vector, which the N,0th element of which will be the change in RW for a small change in Nth atom position in the x direction divided by the x position change.
CJ-Wright
commented
9 years ago
Description
The HMC method requires a gradient for both dynamics and kinetic energy calculation. This function will produce an Nx3 vector, which the N,0th element of which will be the change in RW for a small change in Nth atom position in the x direction divided by the x position change.
Issues