diff --git a/Project.toml b/Project.toml index 874632ac..969d17dd 100644 --- a/Project.toml +++ b/Project.toml @@ -1,7 +1,7 @@ name = "QuantumDynamics" uuid = "5a40c529-53c2-4483-a223-e00c1cee8134" authors = ["Amartya Bose and contributors"] -version = "0.2.24" +version = "0.2.25" [deps] AtomsIO = "1692102d-eeb4-4df9-807b-c9517f998d44" diff --git a/src/PathIntegral/QuAPI.jl b/src/PathIntegral/QuAPI.jl index 277e905b..33e8e309 100644 --- a/src/PathIntegral/QuAPI.jl +++ b/src/PathIntegral/QuAPI.jl @@ -581,7 +581,7 @@ function propagate_kink(; fbU::AbstractArray{ComplexF64,3}, Jw::Vector{T}, ρ0:: if verbose @info "Starting propagation within memory" end - ρs = Array{ComplexF64}(undef, ntimes+1, sdim, sdim) + ρs = zeros(ComplexF64, ntimes+1, sdim, sdim) ρs[1, :, :] = ρ0 if !isnothing(output) Utilities.check_or_insert_value(output, "rho", ρs) @@ -635,7 +635,7 @@ function propagate_kink(; fbU::AbstractArray{ComplexF64,3}, Jw::Vector{T}, ρ0:: @info "Done time step $(i); # paths = $(sum(num_paths)); time = $(round(time_taken; digits=3)) sec; memory allocated = $(round(memory_allocated / 1e6; digits=3)) GB; gc time = $(round(gc_time; digits=3)) sec" end if !isnothing(output) - output["rho"][i+1, :, :] = ρs + output["rho"][i+1, :, :] = ρs[i+1, :, :] output["time_taken"][i] = timetaken[i] output["num_paths"][i] = numpaths[i] flush(output)