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Add automatic differentiation test suite and add ForwardDiff support for dynamic master solvers #455

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3769c45
add util functions to promote master_dynamic duals
apkille Jun 24, 2025
ed0e324
add full autodiff test suite
apkille Jun 24, 2025
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4 changes: 3 additions & 1 deletion Project.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -29,6 +29,7 @@ Arpack = "0.5.1 - 0.5.3"
DiffEqBase = "6.162"
DiffEqCallbacks = "2, 3, 4"
DiffEqNoiseProcess = "5.23.0"
DifferentiationInterface = "0.6.39"
FFTW = "1"
FiniteDiff = "2.27.0"
ForwardDiff = "0.10, 1"
Expand All @@ -52,6 +53,7 @@ julia = "1.10"

[extras]
Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595"
DifferentiationInterface = "a0c0ee7d-e4b9-4e03-894e-1c5f64a51d63"
FiniteDiff = "6a86dc24-6348-571c-b903-95158fe2bd41"
JET = "c3a54625-cd67-489e-a8e7-0a5a0ff4e31b"
LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
Expand All @@ -61,4 +63,4 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
TestItemRunner = "f8b46487-2199-4994-9208-9a1283c18c0a"

[targets]
test = ["Aqua", "FiniteDiff", "JET", "LinearAlgebra", "SparseArrays", "Random", "Test", "TestItemRunner"]
test = ["Aqua", "DifferentiationInterface", "FiniteDiff", "JET", "LinearAlgebra", "SparseArrays", "Random", "Test", "TestItemRunner"]
50 changes: 43 additions & 7 deletions src/master.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ function master_h(tspan, rho0::Operator, H::AbstractOperator, J;
_check_const.(J)
_check_const.(Jdagger)
check_master(rho0, H, J, Jdagger, rates)
tspan, rho0 = _promote_time_and_state(rho0, H, J, tspan)
tspan, rho0 = _promote_time_and_state(rho0, H, J, rates, tspan)
tmp = copy(rho0)
dmaster_(t, rho, drho) = dmaster_h!(drho, H, J, Jdagger, rates, rho, tmp)
integrate_master(tspan, dmaster_, rho0, fout; kwargs...)
Expand Down Expand Up @@ -42,7 +42,7 @@ function master_nh(tspan, rho0::Operator, Hnh::AbstractOperator, J;
_check_const.(J)
_check_const.(Jdagger)
check_master(rho0, Hnh, J, Jdagger, rates)
tspan, rho0 = _promote_time_and_state(rho0, Hnh, J, tspan)
tspan, rho0 = _promote_time_and_state(rho0, Hnh, J, rates, tspan)
tmp = copy(rho0)
dmaster_(t, rho, drho) = dmaster_nh!(drho, Hnh, Hnhdagger, J, Jdagger, rates, rho, tmp)
integrate_master(tspan, dmaster_, rho0, fout; kwargs...)
Expand Down Expand Up @@ -88,7 +88,7 @@ function master(tspan, rho0::Operator, H::AbstractOperator, J;
_check_const(H)
_check_const.(J)
_check_const.(Jdagger)
tspan, rho0 = _promote_time_and_state(rho0, H, J, tspan)
tspan, rho0 = _promote_time_and_state(rho0, H, J, rates, tspan)
isreducible = check_master(rho0, H, J, Jdagger, rates)
if !isreducible
tmp = copy(rho0)
Expand Down Expand Up @@ -172,14 +172,32 @@ function master_nh_dynamic(tspan, rho0::Operator, f;
rates=nothing,
fout=nothing,
kwargs...)
tspan, rho0 = _promote_time_and_state(rho0, f, tspan)
tmp = copy(rho0)
dmaster_(t, rho, drho) = dmaster_nh_dynamic!(drho, f, rates, rho, tmp, t)
integrate_master(tspan, dmaster_, rho0, fout; kwargs...)
end

function master_nh_dynamic(tspan, rho0::Operator, Hnh::AbstractTimeDependentOperator, J::Vector{<:AbstractTimeDependentOperator};
kwargs...)
promoted_tspan, rho0 = _promote_time_and_state(rho0, Hnh, J, tspan)
if promoted_tspan !== tspan # promote H
promoted_Hnh = TimeDependentSum(Hnh.coefficients, Hnh.static_op.operators; init_time=first(promoted_tspan))
promoted_J = [TimeDependentSum(Ji.coefficients, Ji.static_op.operators; init_time=first(promoted_tspan)) for Ji in J]
f = master_nh_dynamic_function(promoted_Hnh, promoted_J)
else
f = master_nh_dynamic_function(Hnh, J)
end
master_nh_dynamic(tspan, rho0, f; kwargs...)
end
function master_nh_dynamic(tspan, rho0::Operator, Hnh::AbstractTimeDependentOperator, J;
kwargs...)
f = master_nh_dynamic_function(Hnh, J)
promoted_tspan, rho0 = _promote_time_and_state(rho0, Hnh, J, tspan)
if promoted_tspan !== tspan # promote H
promoted_Hnh = TimeDependentSum(Hnh.coefficients, Hnh.static_op.operators; init_time=first(promoted_tspan))
f = master_nh_dynamic_function(promoted_Hnh, J)
else
f = master_nh_dynamic_function(Hnh, J)
end
master_nh_dynamic(tspan, rho0, f; kwargs...)
end

Expand Down Expand Up @@ -218,17 +236,35 @@ function master_dynamic(tspan, rho0::Operator, f;
rates=nothing,
fout=nothing,
kwargs...)
tspan, rho0 = _promote_time_and_state(rho0, f, tspan)
tmp = copy(rho0)
dmaster_ = let f = f, tmp = tmp
dmaster_(t, rho, drho) = dmaster_h_dynamic!(drho, f, rates, rho, tmp, t)
end
integrate_master(tspan, dmaster_, rho0, fout; kwargs...)
end

function master_dynamic(tspan, rho0::Operator, H::AbstractTimeDependentOperator, J::Vector{<:AbstractTimeDependentOperator};
kwargs...)
promoted_tspan, rho0 = _promote_time_and_state(rho0, H, J, tspan)
if promoted_tspan !== tspan # promote H
promoted_H = TimeDependentSum(H.coefficients, H.static_op.operators; init_time=first(promoted_tspan))
promoted_J = [TimeDependentSum(Ji.coefficients, Ji.static_op.operators; init_time=first(promoted_tspan)) for Ji in J]
f = master_h_dynamic_function(promoted_H, promoted_J)
else
f = master_h_dynamic_function(H, J)
end
return master_dynamic(promoted_tspan, rho0, f; kwargs...)
end
function master_dynamic(tspan, rho0::Operator, H::AbstractTimeDependentOperator, J;
kwargs...)
f = master_h_dynamic_function(H, J)
master_dynamic(tspan, rho0, f; kwargs...)
promoted_tspan, rho0 = _promote_time_and_state(rho0, H, J, tspan)
if promoted_tspan !== tspan # promote H
promoted_H = TimeDependentSum(H.coefficients, H.static_op.operators; init_time=first(promoted_tspan))
return master_dynamic(promoted_tspan, rho0, master_h_dynamic_function(promoted_H, J); kwargs...)
else
return master_dynamic(promoted_tspan, rho0, master_h_dynamic_function(H, J); kwargs...)
end
end

# Automatically convert Ket states to density operators
Expand Down
25 changes: 23 additions & 2 deletions src/timeevolution_base.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -143,8 +143,29 @@ function _promote_time_and_state(u0, H::AbstractOperator, J, tspan)
tspan_promote = DiffEqBase.promote_tspan(u0_promote.data, p, tspan, nothing, Dict{Symbol, Any}())
return tspan_promote, u0_promote
end

_promote_time_and_state(u0, f, tspan) = _promote_time_and_state(u0, f(first(tspan)..., u0), tspan)
function _promote_time_and_state(u0, H::AbstractOperator, J, rates, tspan)
# TODO: Find an alternative to promote_dual, which was moved to
# an extension in DiffEqBase 6.162.0
ext = Base.get_extension(DiffEqBase, :DiffEqBaseForwardDiffExt)
Ts = reduce(ext.promote_dual, (eltype(H), DiffEqBase.anyeltypedual(J), DiffEqBase.anyeltypedual(rates)))
Tt = real(Ts)
p = Vector{Tt}(undef,0)
u0_promote = DiffEqBase.promote_u0(u0, p, tspan[1])
tspan_promote = DiffEqBase.promote_tspan(u0_promote.data, p, tspan, nothing, Dict{Symbol, Any}())
return tspan_promote, u0_promote
end
_promote_time_and_state(u0, f::Function, tspan) = _promote_time_and_state(u0, f(first(tspan)..., u0), tspan)
function _promote_time_and_state(u0, f::Union{Tuple, Vector}, tspan)
# TODO: Find an alternative to promote_dual, which was moved to
# an extension in DiffEqBase 6.162.0
ext = Base.get_extension(DiffEqBase, :DiffEqBaseForwardDiffExt)
Ts = reduce(ext.promote_dual, (eltype(f[1]), DiffEqBase.anyeltypedual.(f[2:end])...))
Tt = real(Ts)
p = Vector{Tt}(undef,0)
u0_promote = DiffEqBase.promote_u0(u0, p, tspan[1])
tspan_promote = DiffEqBase.promote_tspan(u0_promote.data, p, tspan, nothing, Dict{Symbol, Any}())
return tspan_promote, u0_promote
end

@inline function DiffEqBase.promote_u0(u0::Ket, p, t0)
u0data_promote = DiffEqBase.promote_u0(u0.data, p, t0)
Expand Down
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