atomistics.calculators.hessian

Functions

calc_forces_transformed(force_constants, ...)	Calculate the transformed forces and displacements.
check_force_constants(structure, force_constants)	Check the shape of the force constants array and return a valid force constants array.
get_displacement(structure_equilibrium, ...)	Calculate the displacements between two structures.
get_energy_pot(force_constants, ...[, ...])	Calculate the potential energy of the system.
get_forces(force_constants, ...)	Calculate the forces on atoms based on the force constants, equilibrium structure, and current structure.
get_pressure_times_volume(stiffness_tensor, ...)	Calculate the pressure times volume.
get_stiffness_tensor([bulk_modulus, ...])	Calculate the stiffness tensor based on the bulk modulus and shear modulus.