easy access to objective

ACEsuit · May 26, 2024 · de4a5ef · de4a5ef
1 parent aee53a8
commit de4a5ef
Show file tree

Hide file tree

Showing 2 changed files with 15 additions and 2 deletions.
diff --git a/src/dof_management.jl b/src/dof_management.jl
@@ -205,6 +205,20 @@ end
 using AtomsCalculators: potential_energy, energy_forces_virial, 
             forces, virial 
 
+# untested
+function get_obj_fg(sys, calc, dofmgr) 
+   f = x -> energy_dofs(sys, calc, dofmgr, x)
+   g = x -> gradient_dofs(sys, calc, dofmgr, x)
+   return f, g 
+end 
+
+# used in the optim interface 
+function get_obj_fg!(sys, calc, dofmgr) 
+   f = x -> energy_dofs(sys, calc, dofmgr, x)
+   g = (g, x) -> copyto!(g, gradient_dofs(sys, calc, dofmgr, x))
+   return f, g 
+end 
+
 function energy_dofs(sys, calc, dofmgr, x)
    set_dofs!(sys, dofmgr, x)
    return ustrip(potential_energy(sys, calc))

diff --git a/src/optim.jl b/src/optim.jl
@@ -68,8 +68,7 @@ function minimise(sys, calc;
    # create an objective function
    dofmgr = DofManager(sys1; variablecell = variablecell)
    x0 = get_dofs(sys, dofmgr)
-   obj_f = x -> energy_dofs(sys, calc, dofmgr, x)
-   obj_g! = (g, x) -> copyto!(g, gradient_dofs(sys, calc, dofmgr, x))
+   obj_f, obj_g! = get_obj_fg!(sys, calc, dofmgr)
 
    @assert precond ∈ [nothing, I]
    precond = I