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Insert of coupling_rescale in wide_band_bath_discretisation.jl #42

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Insert of coupling_rescale in wide_band_bath_discretisation.jl #42

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e35b038
Insert of coupling_rescale in wide_band_bath_discretisation.jl
Nhertl Sep 18, 2024
cec450f
Introduced 'coupling_rescale' keyword in anderson_holstein.jl
Nhertl Sep 18, 2024
93ac3cd
coupling_rescale introduced
Nhertl Sep 18, 2024
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9 changes: 5 additions & 4 deletions src/diabatic/anderson_holstein.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -5,13 +5,14 @@ struct AndersonHolstein{M<:DiabaticModel,B,D,T} <: LargeDiabaticModel
tmp_derivative::Base.RefValue{D}
fermi_level::T
nelectrons::Int
coupling_rescale::Real
end

function AndersonHolstein(model, bath; fermi_level=0.0)
function AndersonHolstein(model, bath; fermi_level=0.0, coupling_rescale=1.0)
tmp_derivative = Ref(NQCModels.zero_derivative(model, zeros(1,1)))
fermi_level = austrip(fermi_level)
nelectrons = count(x -> x <= fermi_level, bath.bathstates)
return AndersonHolstein(model, bath, tmp_derivative, fermi_level, nelectrons)
return AndersonHolstein(model, bath, tmp_derivative, fermi_level, nelectrons, coupling_rescale)
end

NQCModels.nstates(model::AndersonHolstein) = NQCModels.nstates(model.bath) + 1
Expand All @@ -23,7 +24,7 @@ function NQCModels.potential!(model::AndersonHolstein, V::Hermitian, r::Abstract
Vsystem = NQCModels.potential(model.model, r)
V[1,1] = Vsystem[2,2] - Vsystem[1,1]
fillbathstates!(V, model.bath)
fillbathcoupling!(V, Vsystem[2,1], model.bath)
fillbathcoupling!(V, Vsystem[2,1], model.bath, model.coupling_rescale)
return V
end

Expand All @@ -32,7 +33,7 @@ function NQCModels.derivative!(model::AndersonHolstein, D::AbstractMatrix{<:Herm

for I in eachindex(Dsystem, D)
D[I][1,1] = Dsystem[I][2,2] - Dsystem[I][1,1]
fillbathcoupling!(D[I], Dsystem[I][2,1], model.bath)
fillbathcoupling!(D[I], Dsystem[I][2,1], model.bath, model.coupling_rescale)
end

return D
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12 changes: 6 additions & 6 deletions src/diabatic/wide_band_bath_discretisation.jl
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Expand Up @@ -8,19 +8,19 @@ function fillbathstates!(out::Hermitian, bath::WideBandBathDiscretisation)
copy!(diagonal, bath.bathstates)
end

function fillbathcoupling!(out::Hermitian, coupling::Real, bath::WideBandBathDiscretisation)
function fillbathcoupling!(out::Hermitian, coupling::Real, bath::WideBandBathDiscretisation, coupling_rescale)
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do you want to have coupling_rescale in fillbathcoupling! and setcoupling! as an optional keyword? there might be some use cases where these functions might be needed without.

also, we will probably at some point need multiple despatch for these as we will have scenarios where the coupling isn't a global real constant. Therefore, I recommend specifically setting the type to Real already here and in the other similar functions.

first_column = @view out.data[2:end, 1]
setcoupling!(first_column, bath.bathcoupling, coupling)
setcoupling!(first_column, bath.bathcoupling, coupling, coupling_rescale)
first_row = @view out.data[1, 2:end]
copy!(first_row, first_column)
end

function setcoupling!(out::AbstractVector, bathcoupling::AbstractVector, coupling::Real)
out .= bathcoupling .* coupling
function setcoupling!(out::AbstractVector, bathcoupling::AbstractVector, coupling::Real, coupling_rescale)
out .= bathcoupling .* coupling .* coupling_rescale
end

function setcoupling!(out::AbstractVector, bathcoupling::Real, coupling::Real)
fill!(out, bathcoupling * coupling)
function setcoupling!(out::AbstractVector, bathcoupling::Real, coupling::Real, coupling_rescale)
fill!(out, bathcoupling * coupling .* coupling_rescale)
end

"""
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12 changes: 8 additions & 4 deletions test/wide_band_bath_discretisations.jl
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Expand Up @@ -8,10 +8,11 @@ using LinearAlgebra: Hermitian, diagind
bath = NQCModels.TrapezoidalRule(50, -10, 10)
n = NQCModels.nstates(bath)
out = Hermitian(zeros(n+1, n+1))
coupling_rescale = 1.0

NQCModels.DiabaticModels.fillbathstates!(out, bath)
@test all(out[diagind(out)[2:end]] .== bath.bathstates)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath, coupling_rescale)
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now you are only testing if the functions run WITH the optional keyword set. you should also have a test where this isn't set.

@test all(isapprox.(out[1,2:end], 1.0 / sqrt(50/20)))
@test all(isapprox.(out[2:end,1], 1.0 / sqrt(50/20)))
end
Expand All @@ -21,27 +22,30 @@ end

n = NQCModels.nstates(bath)
out = Hermitian(zeros(n+1, n+1))
coupling_rescale = 1.0

NQCModels.DiabaticModels.fillbathstates!(out, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath, coupling_rescale)
end

@testset "ReferenceGaussLegendre" begin
bath = NQCModels.ReferenceGaussLegendre(20, -10, 10.0)

n = NQCModels.nstates(bath)
out = Hermitian(zeros(n+1, n+1))
coupling_rescale = 1.0

NQCModels.DiabaticModels.fillbathstates!(out, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath, coupling_rescale)
end

@testset "FullGaussLegendre" begin
bath = NQCModels.FullGaussLegendre(20, -10, 10.0)

n = NQCModels.nstates(bath)
out = Hermitian(zeros(n+1, n+1))
coupling_rescale = 1.0

NQCModels.DiabaticModels.fillbathstates!(out, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath)
NQCModels.DiabaticModels.fillbathcoupling!(out, 1.0, bath, coupling_rescale)
end
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