besmarts.mechanics.objectives module

besmarts.mechanics.objectives

besmarts.mechanics.objectives.array_flatten_assignment(selections)

besmarts.mechanics.objectives.array_flatten_matrix_assignment(pos)

besmarts.mechanics.objectives.array_geom_energy(args, keys, csys, psys: physical_system)

besmarts.mechanics.objectives.array_geom_energy_gradient(args, keys, csys, psys: physical_system)

besmarts.mechanics.objectives.array_geom_force(args, keys, csys, psys: physical_system)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.array_geom_gradient(args, keys, csys, psys: physical_system)

besmarts.mechanics.objectives.array_geom_hessian(args, keys, csys, psys: physical_system, h=0.0001)

besmarts.mechanics.objectives.physical_model_energy(psys: physical_system, csys, models=None)

besmarts.mechanics.objectives.physical_model_internal_energy(psys: physical_system, csys, models=None)

besmarts.mechanics.objectives.physical_system_bmatrix(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_energy(psys: physical_system, csys)

besmarts.mechanics.objectives.physical_system_force(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_force_gradient(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_force_gradient_internal(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_force_internal(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_force_system(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_gradient(psys: physical_system, csys: chemical_model)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_gradient_gradient_internal(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_gradient_internal(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_gradient_system(psys: physical_system, csys)

besmarts.mechanics.objectives.physical_system_hessian(psys: physical_system, csys: chemical_model, h=1e-07)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_hessian_analytic(psys: physical_system, csys: chemical_model, use_gradients=False)

csys is for the reference functions and system params psys is for the positions and param values

besmarts.mechanics.objectives.physical_system_internals(psys: physical_system, csys)

csys is for the reference functions and system params psys is for the positions and param values