AtomsCalculator interface: Empty state by default (JuliaMolSim#958)

Co-authored-by: Michael F. Herbst <[email protected]>
gkemlin · Mar 2, 2024 · 653cfc5 · 653cfc5
1 parent 00c9c48
commit 653cfc5
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/external/atoms_calculators.jl b/src/external/atoms_calculators.jl
@@ -66,14 +66,14 @@ function compute_scf!(system::AbstractSystem, calculator::DFTKCalculator, state:
 end
 
 AtomsCalculators.@generate_interface function AtomsCalculators.potential_energy(
-        system::AbstractSystem, calculator::DFTKCalculator; state = calculator.state,
+        system::AbstractSystem, calculator::DFTKCalculator; state = DFTKState(),
         kwargs...)
     compute_scf!(system, calculator, state)
     calculator.state.scfres.energies.total
 end
 
 AtomsCalculators.@generate_interface function AtomsCalculators.forces(
-        system::AbstractSystem, calculator::DFTKCalculator; state = calculator.state,
+        system::AbstractSystem, calculator::DFTKCalculator; state = DFTKState(),
         kwargs...)
     compute_scf!(system, calculator, state)
     compute_forces_cart(calculator.state.scfres)