added sd as a solver option

JuliaMolSim · Jan 10, 2019 · 1aaf03e · 1aaf03e
1 parent a25d0b5
commit 1aaf03e
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Showing 2 changed files with 14 additions and 2 deletions.
diff --git a/src/Solve.jl b/src/Solve.jl
@@ -75,7 +75,7 @@ function minimise!(at::AbstractAtoms;
                   verbose = 1,
                   robust_energy_difference = false,
                   store_trace = false,
-		  extended_trace = false,
+                  extended_trace = false,
                   maxstep = Inf,
                   callback = nothing)
 
@@ -111,7 +111,7 @@ function minimise!(at::AbstractAtoms;
    end
 
    # choose the optimisation method Optim.jl
-   if method == :auto || method == :cg 
+   if method == :auto || method == :cg
       if isa(precond, Identity)
          optimiser = ConjugateGradient(linesearch = BackTracking(order=2, maxstep=maxstep))
       else
@@ -124,6 +124,10 @@ function minimise!(at::AbstractAtoms;
                         precondprep = (P, x) -> update!(P, at, x),
                         alphaguess = LineSearches.InitialHagerZhang(),
                         linesearch = BackTracking(order=2, maxstep=maxstep) )
+   elseif method == :sd
+      optimiser = Optim.GradientDescent( P = precond,
+                  precondprep = (P, x) -> update!(P, at, x),
+                  linesearch = BackTracking(order=2, maxstep=maxstep) )
    else
       error("JuLIP.Solve.minimise!: unknown `method` option")
    end

diff --git a/test/testsolve.jl b/test/testsolve.jl
@@ -76,6 +76,14 @@ set_constraint!(at, FixedCell(at))
 P = FF(at, eam_W)
 minimise!(at, precond = P, method = :lbfgs, robust_energy_difference = true, verbose=2)
 
+## steepest descent
+set_positions!(at, X0)
+set_calculator!(at, eam_W)
+set_constraint!(at, FixedCell(at))
+P = FF(at, eam_W)
+minimise!(at, precond = P, method = :sd, robust_energy_difference = true, verbose=2)
+
+
 ##
 println("Optimise again with some different stabilisation options")
 set_positions!(at, X0)