matscipy.hessian_finite_differences
Deprecated module.
Functions
|
fd_hessian is deprecated, use numerical.numerical_hessian instead! |
- matscipy.hessian_finite_differences.fd_hessian(atoms, dx=1e-05, indices=None)
fd_hessian is deprecated, use numerical.numerical_hessian instead!
Compute the hessian matrix from Jacobian of forces via central differences.
- Parameters:
atoms (ase.Atoms) – Atomic configuration in a local or global minima.
dx (float) – Displacement increment
indices – Compute the hessian only for these atom IDs