Commit ⋅ jarvist/PolaronMobility.jl

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test/MultiplePhonons.jl has changed.

src/PolaronMobility.jl has changed.

@@ -546,7 +546,7 @@


See also [`multi_F`](@ref), [`feynmanvw`](@ref).
"""
function var_params(α...; v = 0.0, w = 0.0, ω = 1.0, N = 1, show_trace = false) # N number of v and w params
function extended_feynmanvw(α...; v = 0.0, w = 0.0, ω = 1.0, N = 1, show_trace = false) # N number of v and w params

    if N != length(v) != length(w)
        return error("The number of variational parameters v & w must be equal to N.")

@@ -337,7 +337,7 @@

    betas = [T == 0.0 ? Inf64 : ħ * ω[j] / (kB * T) * 1e12 for j in eachindex(ω)]

    # Calculate variational parameters for each temperature from multiple phonon frequencies.
    params = T == 0.0 ? var_params(α; v=v_guess, w=v_guess, ω=ω, N=N_params) : var_params(α, betas; v=v_guess, w=w_guess, ω=ω, N=N_params)
    params = T == 0.0 ? extended_feynmanvw(α; v=v_guess, w=v_guess, ω=ω, N=N_params) : extended_feynmanvw(α, betas; v=v_guess, w=w_guess, ω=ω, N=N_params)

    # Separate tuples of variational parameters into a list of 'v' and 'w' parameters for each temperature.
    v_params = params[1]

@@ -426,7 +426,7 @@

            v_guess, w_guess, E_guess = params[i-1]
        end
        
        params[i] = Trange[i] == 0.0 ? var_params(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : var_params(α, @view(betas[i, :]); v=v_guess, w=w_guess, ω=ω, N=N_params)
        params[i] = Trange[i] == 0.0 ? extended_feynmanvw(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : extended_feynmanvw(α, @view(betas[i, :]); v=v_guess, w=w_guess, ω=ω, N=N_params)

        @fastmath @inbounds @simd for j in 1:N_params
            v_params[i, j] = params[i][1][j]

@@ -470,7 +470,7 @@

    beta = T == 0.0 ? Inf64 : ω / T

    # Calculate variational parameters for each alpha parameter and temperature. Returns a Matrix of tuples.
    params = T == 0.0 ? var_params(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : var_params(α, beta; v=v_guess, w=w_guess, ω=ω, N=N_params)
    params = T == 0.0 ? extended_feynmanvw(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : extended_feynmanvw(α, beta; v=v_guess, w=w_guess, ω=ω, N=N_params)

    # Separate tuples of variational parameters into a Matrices of 'v' and 'w' parameters for each alpha parameter and temperature.
    v_param = params[1]

@@ -538,7 +538,7 @@


        @fastmath @inbounds @simd for i in eachindex(αrange)
        
            params[i, j] = Trange[j] == 0.0 ? var_params(αrange[i]; v=v_guess, w=w_guess, ω=ω, N=N_params) : var_params(αrange[i], betas[j]; v=v_guess, w=w_guess, ω=ω, N=N_params)
            params[i, j] = Trange[j] == 0.0 ? extended_feynmanvw(αrange[i]; v=v_guess, w=w_guess, ω=ω, N=N_params) : extended_feynmanvw(αrange[i], betas[j]; v=v_guess, w=w_guess, ω=ω, N=N_params)

            for k in 1:N_params
                v_params[i, j, k] = params[i, j][1][k]

@@ -174,7 +174,7 @@

    Δv = v - w # defines a constraint, so that v>w
    initial = [Δv + 0.01, w]

    # Tthermal action 
    # Thermal action 
    f(x) = F(x[1] + x[2], x[2], β, α)

    # Use Optim to optimise v and w to minimise enthalpy.

Files		•	•	•	Coverage
src	617	367	0	250	59.48%
Project Totals (9 files)	617	367	0	250	59.48%

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546	546
547	547		See also [`multi_F`](@ref), [`feynmanvw`](@ref).
548	548		"""
549		-	function var_params(α...; v = 0.0, w = 0.0, ω = 1.0, N = 1, show_trace = false) # N number of v and w params
	549	+	function extended_feynmanvw(α...; v = 0.0, w = 0.0, ω = 1.0, N = 1, show_trace = false) # N number of v and w params
550	550
551	551		if N != length(v) != length(w)
552	552		return error("The number of variational parameters v & w must be equal to N.")

337	337		betas = [T == 0.0 ? Inf64 : ħ * ω[j] / (kB * T) * 1e12 for j in eachindex(ω)]
338	338
339	339		# Calculate variational parameters for each temperature from multiple phonon frequencies.
340		-	params = T == 0.0 ? var_params(α; v=v_guess, w=v_guess, ω=ω, N=N_params) : var_params(α, betas; v=v_guess, w=w_guess, ω=ω, N=N_params)
	340	+	params = T == 0.0 ? extended_feynmanvw(α; v=v_guess, w=v_guess, ω=ω, N=N_params) : extended_feynmanvw(α, betas; v=v_guess, w=w_guess, ω=ω, N=N_params)
341	341
342	342		# Separate tuples of variational parameters into a list of 'v' and 'w' parameters for each temperature.
343	343		v_params = params[1]

426	426		v_guess, w_guess, E_guess = params[i-1]
427	427		end
428	428
429		-	params[i] = Trange[i] == 0.0 ? var_params(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : var_params(α, @view(betas[i, :]); v=v_guess, w=w_guess, ω=ω, N=N_params)
	429	+	params[i] = Trange[i] == 0.0 ? extended_feynmanvw(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : extended_feynmanvw(α, @view(betas[i, :]); v=v_guess, w=w_guess, ω=ω, N=N_params)
430	430
431	431		@fastmath @inbounds @simd for j in 1:N_params
432	432		v_params[i, j] = params[i][1][j]

470	470		beta = T == 0.0 ? Inf64 : ω / T
471	471
472	472		# Calculate variational parameters for each alpha parameter and temperature. Returns a Matrix of tuples.
473		-	params = T == 0.0 ? var_params(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : var_params(α, beta; v=v_guess, w=w_guess, ω=ω, N=N_params)
	473	+	params = T == 0.0 ? extended_feynmanvw(α; v=v_guess, w=w_guess, ω=ω, N=N_params) : extended_feynmanvw(α, beta; v=v_guess, w=w_guess, ω=ω, N=N_params)
474	474
475	475		# Separate tuples of variational parameters into a Matrices of 'v' and 'w' parameters for each alpha parameter and temperature.
476	476		v_param = params[1]

538	538
539	539		@fastmath @inbounds @simd for i in eachindex(αrange)
540	540
541		-	params[i, j] = Trange[j] == 0.0 ? var_params(αrange[i]; v=v_guess, w=w_guess, ω=ω, N=N_params) : var_params(αrange[i], betas[j]; v=v_guess, w=w_guess, ω=ω, N=N_params)
	541	+	params[i, j] = Trange[j] == 0.0 ? extended_feynmanvw(αrange[i]; v=v_guess, w=w_guess, ω=ω, N=N_params) : extended_feynmanvw(αrange[i], betas[j]; v=v_guess, w=w_guess, ω=ω, N=N_params)
542	542
543	543		for k in 1:N_params
544	544		v_params[i, j, k] = params[i, j][1][k]

174	174		Δv = v - w # defines a constraint, so that v>w
175	175		initial = [Δv + 0.01, w]
176	176
177		-	# Tthermal action
	177	+	# Thermal action
178	178		f(x) = F(x[1] + x[2], x[2], β, α)
179	179
180	180		# Use Optim to optimise v and w to minimise enthalpy.

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