Test the Gradient
Test the potential energy gradient using finite-differences.
Usage: ffxc test.Gradient [-hv] [--la=-1] [--tol=1.0e-3] [-a=1] [-d=1.0e-5] files...
Test the potential energy gradient.
files... The atomic coordinate file in PDB or XYZ format.
--la, --lastAtomID=-1 The last atom to test (default is to test all Atoms, unless a first atom is specified).
--tol, --tolerance=1.0e-3 The analytic vs. finite-difference gradient error tolerance.
-a, --atomID=1 The first atom to test (default is Atom 1)
-d, --dx=1.0e-5 The finite-difference step size.
-h, --help Print this help message.
-v, --verbose Print out the energy for each step.