Rename :dipole_large_S to :dipole_uncorrected

docs/src/renormalization.md

@@ -80,12 +80,11 @@ same form, but now applied to the expected dipole. Classical Stevens functions
 are constructed as homogeneous polynomials of order $k$, because lower-order
 terms would vanish in the limit $s \to \infty$.
 
-In a real magnetic compound, however, the spin magnitude $s$ is not necessarily
-large. To obtain a better approximation, one should avoid the formal limit $s
-\to \infty$. Our approach is to start with the full dynamics of SU(_N_) coherent
-states, and then constrain it to the space of pure dipole states
-$|\boldsymbol{\Omega}\rangle$. The latter are defined as any states where the
-expected dipole 3-vector,
+For real compounds with finite quantum spin-$s$, one can obtain a better
+approximation by avoiding the formal $s \to \infty$ limit. Corrections can be
+derived by starting from the full dynamics of SU(_N_) coherent states and then
+constraining to the space of pure dipole states $|\boldsymbol{\Omega}\rangle$.
+The latter are defined as any states where the expected dipole 3-vector,
 ```math
 \boldsymbol{\Omega} ≡ \langle \boldsymbol{\Omega}| \hat{\mathbf{S}} | \boldsymbol{\Omega}\rangle,
 ```
@@ -128,8 +127,8 @@ interpreted as a correction to the traditional large-$s$ classical limit.
 
 Renormalization also applies to the coupling between different sites. In Sunny,
 couplings will often be expressed as a polynomial of spin operators using
-[`set_pair_coupling!`](@ref), but any such coupling can be decomposed as sum of
-tensor products of Stevens operators. Without loss of generality, consider a
+[`set_pair_coupling!`](@ref), but any such coupling can be decomposed as a sum
+of tensor products of Stevens operators. Without loss of generality, consider a
 single coupling between two Stevens operators
 $\hat{\mathcal{H}}_\mathrm{coupling} = \hat{\mathcal{O}}_{k,q} \otimes
 \hat{\mathcal{O}}_{k',q'}$ along a bond connecting sites $i$ and $j$. Upon
@@ -139,16 +138,18 @@ $E_\mathrm{coupling} = c_k c_k' \mathcal{O}_{k,q}(\boldsymbol{\Omega}_i)
 \mathcal{O}_{k',q'}(\boldsymbol{\Omega}_j)$, which now involves a product of
 renormalized Stevens functions. 
 
-## Use `:dipole_large_s` mode to disable renormalization
+## Use `:dipole_uncorrected` mode to disable renormalization
 
 Although we generally recommend the above renormalization procedure, there are
-circumstances where it is not desirable. Examples include reproducing a
-model-system study, or describing a micromagnetic system for which the
-$s\to\infty$ limit is a good approximation. To simulate dipoles without
-interaction strength renormalization, construct a [`System`](@ref) using the
-mode `:dipole_large_s` instead of `:dipole`. Symbolic operators in the large-$s$
-limit can be constructed by passing `Inf` to either [`spin_matrices`](@ref) or
-[`stevens_matrices`](@ref).
+cases where it is not desirable. Examples include reproducing a legacy study, or
+modeling a micromagnetic system for which the $s\to\infty$ limit is a good
+approximation. To simulate dipoles without interaction strength renormalization,
+construct a [`System`](@ref) using the mode `:dipole_uncorrected` instead of
+`:dipole`. The fundamental difference between the two modes is the type of
+operator expected by [`set_onsite_coupling!`](@ref). The mode
+`:dipole_uncorrected` expects infinite-dimensional operators in the $s → ∞$
+limit. These can be obtained by passing `Inf` to either [`spin_matrices`](@ref)
+or [`stevens_matrices`](@ref).
 
 ## Definition of Stevens operators
 

docs/src/versions.md

@@ -7,6 +7,8 @@
   #317](https://github.com/SunnySuite/Sunny.jl/pull/317)).
 * Stabilize [`SpinWaveTheoryKPM`](@ref). It now automatically selects the
   polynomial order according to an error tolerance.
+* Rename mode `:dipole_large_S` to `:dipole_uncorrected` to emphasize that
+  corrections are missing.
 
 ## v0.7.2
 (Sep 11, 2024)
@@ -49,7 +51,7 @@ This **major release** introduces breaking interface changes.
   [`domain_average`](@ref), which wrap [`intensities`](@ref).
 * [`System`](@ref) now expects supercell dimensions as a `dims` keyword
   argument. [`Moment`](@ref) replaces `SpinInfo`. Lower-case `s` now labels
-  quantum spin. For example, use `:dipole_large_s` instead of `:dipole_large_S`.
+  quantum spin.
 * In [`view_crystal`](@ref) and [`plot_spins`](@ref) use `ndims` instead of
   `dims` for the number of spatial dimensions.
 * Binning features have been removed. Some functionality may be added back in a

examples/spinw_tutorials/SW12_Triangular_easy_plane.jl

@@ -31,7 +31,7 @@ set_exchange!(sys, J1, Bond(1, 1, [1, 0, 0]))
 # interaction strength as ``D → (1 - 1/2s) D``. We must "undo" Sunny's
 # classical-to-quantum rescaling factor to reproduce the SpinW calculation.
 # Alternatively, renormalization can be disabled by selecting the system mode
-# `:dipole_large_s` instead of `:dipole`.
+# `:dipole_uncorrected` instead of `:dipole`.
 
 undo_classical_to_quantum_rescaling = 1 / (1 - 1/2s)
 D = 0.2 * undo_classical_to_quantum_rescaling

examples/spinw_tutorials/SW13_LiNiPO4.jl

@@ -24,11 +24,11 @@ view_crystal(cryst)
 # Create a system with exchange parameters taken from [T. Jensen, et al., PRB
 # **79**, 092413 (2009)](https://doi.org/10.1103/PhysRevB.79.092413). The
 # corrected anisotropy values are taken from the thesis of T. Jensen. The mode
-# `:dipole_large_s` avoids a [classical-to-quantum rescaling factor](@ref
+# `:dipole_uncorrected` avoids a [classical-to-quantum rescaling factor](@ref
 # "Interaction Renormalization") of anisotropy strengths, as needed for
 # consistency with the original fits.
 
-sys = System(cryst, [1 => Moment(s=1, g=2)], :dipole_large_s)
+sys = System(cryst, [1 => Moment(s=1, g=2)], :dipole_uncorrected)
 Jbc =  1.036
 Jb  =  0.6701
 Jc  = -0.0469

examples/spinw_tutorials/SW14_YVO3.jl

@@ -25,11 +25,12 @@ cryst = Crystal(latvecs, positions, 1; types)
 
 # Create a system following the model of [C. Ulrich, et al. PRL **91**, 257202
 # (2003)](https://doi.org/10.1103/PhysRevLett.91.257202). The mode
-# `:dipole_large_s` avoids a [classical-to-quantum rescaling factor](@ref
+# `:dipole_uncorrected` avoids a [classical-to-quantum rescaling factor](@ref
 # "Interaction Renormalization") of anisotropy strengths, as needed for
 # consistency with the original fits.
 
-sys = System(cryst, [1 => Moment(s=1/2, g=2), 2 => Moment(s=1/2, g=2)], :dipole_large_s; dims=(2,2,1))
+moments = [1 => Moment(s=1/2, g=2), 2 => Moment(s=1/2, g=2)]
+sys = System(cryst, moments, :dipole_uncorrected; dims=(2,2,1))
 Jab = 2.6
 Jc  = 3.1
 δ   = 0.35

src/EntangledUnits/EntangledSpinWaveTheory.jl

@@ -235,7 +235,7 @@ function dynamical_matrix!(H, swt::EntangledSpinWaveTheory, q_reshaped)
     if swt.sys.mode == :SUN
         swt_hamiltonian_SUN!(H, swt, q_reshaped)
     else
-        @assert swt.sys.mode in (:dipole, :dipole_large_S)
+        @assert swt.sys.mode in (:dipole, :dipole_uncorrected)
         swt_hamiltonian_dipole!(H, swt, q_reshaped)
     end
 end

src/KPM/SpinWaveTheoryKPM.jl

@@ -112,7 +112,7 @@ function intensities!(data, swt_kpm::SpinWaveTheoryKPM, qpts; energies, kernel::
                 end
             end
         else
-            @assert sys.mode in (:dipole, :dipole_large_s)
+            @assert sys.mode in (:dipole, :dipole_uncorrected)
             (; sqrtS, observables_localized) = swt.data::SWTDataDipole
             for i in 1:Na
                 for μ in 1:Nobs

src/SpinWaveTheory/DispersionAndIntensities.jl

@@ -199,7 +199,7 @@ function intensities_bands(swt::SpinWaveTheory, qpts; kT=0, with_negative=false)
                     end
                 end
             else
-                @assert sys.mode in (:dipole, :dipole_large_s)
+                @assert sys.mode in (:dipole, :dipole_uncorrected)
                 data = swt.data::SWTDataDipole
                 t = reshape(view(T, :, band), Na, 2)
                 for i in 1:Na, μ in 1:Nobs

src/SpinWaveTheory/LSWTCorrections.jl

@@ -97,7 +97,7 @@ end
     magnetization_lswt_correction(swt::SpinWaveTheory; opts...)
 
 Calculates the reduction in the classical dipole magnitude for all atoms in the
-magnetic cell. In the case of `:dipole` and `:dipole_large_s` mode, the
+magnetic cell. In the case of `:dipole` and `:dipole_uncorrected` mode, the
 classical dipole magnitude is constrained to spin-`s`. While in `:SUN` mode, the
 classical dipole magnitude can be smaller than `s` due to anisotropic
 interactions.
@@ -113,7 +113,7 @@ function magnetization_lswt_correction(swt::SpinWaveTheory; opts...)
     if sys.mode == :SUN
         δS = magnetization_lswt_correction_sun(swt; opts...)
     else
-        @assert sys.mode in (:dipole, :dipole_large_s)
+        @assert sys.mode in (:dipole, :dipole_uncorrected)
         δS = magnetization_lswt_correction_dipole(swt; opts...)
     end
     return δS

src/SpinWaveTheory/SpinWaveTheory.jl

@@ -99,7 +99,7 @@ function dynamical_matrix!(H, swt::SpinWaveTheory, q_reshaped)
     if swt.sys.mode == :SUN
         swt_hamiltonian_SUN!(H, swt, q_reshaped)
     else
-        @assert swt.sys.mode in (:dipole, :dipole_large_s)
+        @assert swt.sys.mode in (:dipole, :dipole_uncorrected)
         swt_hamiltonian_dipole!(H, swt, q_reshaped)
     end
 end

src/Spiral/LuttingerTisza.jl

@@ -3,7 +3,7 @@
 # wavevector k between Bravais lattice cells. This analysis ignores local
 # normalization constraints for the spins within the cell.
 function luttinger_tisza_exchange(sys::System; k, ϵ=0)
-    @assert sys.mode in (:dipole, :dipole_large_s) "SU(N) mode not supported"
+    @assert sys.mode in (:dipole, :dipole_uncorrected) "SU(N) mode not supported"
     @assert sys.dims == (1, 1, 1) "System must have only a single cell"
 
     Na = natoms(sys.crystal)

src/Spiral/SpinWaveTheorySpiral.jl

@@ -181,7 +181,7 @@ function intensities_bands(sswt::SpinWaveTheorySpiral, qpts; kT=0) # TODO: branc
     (; sys, data, measure) = swt
     isempty(measure.observables) && error("No observables! Construct SpinWaveTheorySpiral with a `measure` argument.")
     sys.mode == :SUN && error("SU(N) mode not supported for spiral calculation")
-    @assert sys.mode in (:dipole, :dipole_large_s)
+    @assert sys.mode in (:dipole, :dipole_uncorrected)
 
     qpts = convert(AbstractQPoints, qpts)
     cryst = orig_crystal(sys)

src/Spiral/SpiralEnergy.jl

@@ -17,7 +17,7 @@ special case ``𝐤 = 0`` yields result is identical to [`energy`](@ref).
 See also [`minimize_spiral_energy!`](@ref) and [`repeat_periodically_as_spiral`](@ref).
 """
 function spiral_energy(sys::System{0}; k, axis)
-    sys.mode in (:dipole, :dipole_large_s) || error("SU(N) mode not supported")
+    sys.mode in (:dipole, :dipole_uncorrected) || error("SU(N) mode not supported")
     sys.dims == (1, 1, 1) || error("System must have only a single cell")
 
     check_rotational_symmetry(sys; axis, θ=0.01)
@@ -198,7 +198,7 @@ approximately commensurate with the returned propagation wavevector ``𝐤``.
 function minimize_spiral_energy!(sys, axis; maxiters=10_000, k_guess=randn(sys.rng, 3))
     axis = normalize(axis)
 
-    sys.mode in (:dipole, :dipole_large_s) || error("SU(N) mode not supported")
+    sys.mode in (:dipole, :dipole_uncorrected) || error("SU(N) mode not supported")
     sys.dims == (1, 1, 1) || error("System must have only a single cell")
     norm([S × axis for S in sys.dipoles]) > 1e-12 || error("Spins cannot be exactly aligned with polarization axis")
 

src/System/Interactions.jl

@@ -195,7 +195,7 @@ function local_energy_change(sys::System{N}, site, state::SpinState) where N
 
         # Biquadratic
         if !iszero(pc.biquad)
-            if sys.mode in (:dipole, :dipole_large_s)
+            if sys.mode in (:dipole, :dipole_uncorrected)
                 ΔQ = quadrupole(S) - quadrupole(S₀)
                 Qⱼ = quadrupole(Sⱼ)
             else
@@ -315,7 +315,7 @@ function energy_aux(ints::Interactions, sys::System{N}, i::Int, cells) where N
 
             # Biquadratic
             if !iszero(pc.biquad)
-                if sys.mode in (:dipole, :dipole_large_s)
+                if sys.mode in (:dipole, :dipole_uncorrected)
                     Qᵢ = quadrupole(Sᵢ)
                     Qⱼ = quadrupole(Sⱼ)
                 else
@@ -386,7 +386,7 @@ end
 function set_energy_grad_dipoles_aux!(∇E, dipoles::Array{Vec3, 4}, ints::Interactions, sys::System{N}, i::Int, cells) where N
     # Single-ion anisotropy only contributes in dipole mode. In SU(N) mode, the
     # anisotropy matrix will be incorporated directly into local H matrix.
-    if sys.mode in (:dipole, :dipole_large_s)
+    if sys.mode in (:dipole, :dipole_uncorrected)
         stvexp = ints.onsite :: StevensExpansion
         for cell in cells
             S = dipoles[cell, i]
@@ -409,7 +409,7 @@ function set_energy_grad_dipoles_aux!(∇E, dipoles::Array{Vec3, 4}, ints::Inter
             ∇E[cellⱼ, bond.j] += J' * Sᵢ
 
             # Biquadratic for dipole mode only (SU(N) handled differently)
-            if sys.mode in (:dipole, :dipole_large_s)
+            if sys.mode in (:dipole, :dipole_uncorrected)
                 if !iszero(pc.biquad)
                     Qᵢ = quadrupole(Sᵢ)
                     Qⱼ = quadrupole(Sⱼ)

src/System/OnsiteCoupling.jl

@@ -4,7 +4,7 @@ function onsite_coupling(sys, site, matrep::AbstractMatrix)
     matrep ≈ matrep' || error("Operator is not Hermitian")
 
     if N == 2 && isapprox(matrep, matrep[1, 1] * I; atol=1e-8)
-        suggest = sys.mode == :dipole ? " (use :dipole_large_s to reproduce legacy calculations)" : ""
+        suggest = sys.mode == :dipole ? " (use :dipole_uncorrected for legacy calculations)" : ""
         @warn "Onsite coupling is always trivial for quantum spin s=1/2" * suggest
     end
 
@@ -14,14 +14,14 @@ function onsite_coupling(sys, site, matrep::AbstractMatrix)
         s = spin_label(sys, to_atom(site))
         c = matrix_to_stevens_coefficients(hermitianpart(matrep))
         return StevensExpansion(rcs_factors(s) .* c)
-    elseif sys.mode == :dipole_large_s
-        error("System with mode `:dipole_large_s` requires a symbolic operator.")
+    elseif sys.mode == :dipole_uncorrected
+        error("System with mode `:dipole_uncorrected` requires a symbolic operator.")
     end
 end
 
 function onsite_coupling(sys, site, p::DP.AbstractPolynomialLike)
-    if sys.mode != :dipole_large_s
-        error("Symbolic operator only valid for system with mode `:dipole_large_s`.")
+    if sys.mode != :dipole_uncorrected
+        error("Symbolic operator only valid for system with mode `:dipole_uncorrected`.")
     end
 
     s = sys.κs[site]
@@ -47,7 +47,7 @@ function rcs_factors(s)
 end
 
 function empty_anisotropy(mode, N)
-    if mode == :dipole || mode == :dipole_large_s
+    if mode in (:dipole, :dipole_uncorrected)
         c = map(k -> zeros(2k+1), OffsetArray(0:6, 0:6))
         return StevensExpansion(c)
     elseif mode == :SUN

src/System/PairExchange.jl

@@ -195,7 +195,7 @@ end
 
 
 function check_allowable_dipole_coupling(tensordec, mode)
-    if !isempty(tensordec.data) && mode in (:dipole, :dipole_large_s)
+    if !isempty(tensordec.data) && mode in (:dipole, :dipole_uncorrected)
         error("""
         Invalid pair coupling. In dipole mode, the most general allowed form is
             (Si, Sj) -> Si'*J*Sj + [(Si'*K1*Si)*(Sj'*K2*Sj) + ...]
@@ -290,8 +290,8 @@ function set_pair_coupling!(sys::System{N}, op::AbstractMatrix, bond; extract_pa
 
     op ≈ op' || error("Operator is not Hermitian")
 
-    if sys.mode == :dipole_large_s
-        error("Symbolic operators required for mode `:dipole_large_s`.")
+    if sys.mode == :dipole_uncorrected
+        error("Symbolic operators required for mode `:dipole_uncorrected`.")
     end
 
     Ni = Int(2spin_label(sys, bond.i)+1)
@@ -303,8 +303,8 @@ function set_pair_coupling!(sys::System{N}, op::AbstractMatrix, bond; extract_pa
 end
 
 function set_pair_coupling!(sys::System{N}, fn::Function, bond; extract_parts=true) where N
-    if sys.mode == :dipole_large_s
-        error("General couplings not yet supported for mode `:dipole_large_s`.")
+    if sys.mode == :dipole_uncorrected
+        error("General couplings not supported for mode `:dipole_uncorrected`.")
     end
 
     si = spin_label(sys, bond.i)
@@ -319,7 +319,7 @@ end
 # are the five Stevens quadrupoles, and g is the `scalar_biquad_metric`. The
 # parameter `biquad` is accepted as the coefficient to (Sᵢ⋅Sⱼ)², but is returned
 # as the coefficient to Qᵢ⋅g Qⱼ. This is achieved via a shift of the bilinear
-# and scalar parts. In the special case of :dipole_large_s, the limiting
+# and scalar parts. In the special case of :dipole_uncorrected, the limiting
 # behavior is Sᵢ²Sⱼ² → sᵢ²sⱼ² (just the spin labels squared), and 𝒪(s²) → 0
 # (homogeneous in quartic order of spin).
 function adapt_for_biquad(scalar, bilin, biquad, sys, site1, site2)
@@ -333,7 +333,7 @@ function adapt_for_biquad(scalar, bilin, biquad, sys, site1, site2)
             bilin -= (bilin isa Number) ? biquad/2 : (biquad/2)*I
             scalar += biquad * s1*(s1+1) * s2*(s2+1) / 3
         else
-            @assert sys.mode == :dipole_large_s
+            @assert sys.mode == :dipole_uncorrected
             s1 = sys.κs[to_cartesian(site1)]
             s2 = sys.κs[to_cartesian(site2)]
             scalar += biquad * s1^2 * s2^2 / 3
@@ -491,8 +491,8 @@ two sites. The documentation for [`set_pair_coupling!`](@ref) provides examples
 constructing `op`.
 """
 function set_pair_coupling_at!(sys::System{N}, op::AbstractMatrix, site1::Site, site2::Site; offset=nothing) where N
-    if sys.mode == :dipole_large_s
-        error("Symbolic operators required for mode `:dipole_large_s`.")
+    if sys.mode == :dipole_uncorrected
+        error("Symbolic operators required for mode `:dipole_uncorrected`.")
     end
 
     N1 = Int(2spin_label(sys, to_atom(site1))+1)
@@ -504,8 +504,8 @@ function set_pair_coupling_at!(sys::System{N}, op::AbstractMatrix, site1::Site,
 end
 
 function set_pair_coupling_at!(sys::System{N}, fn::Function, site1::Site, site2::Site; offset=nothing) where N
-    if sys.mode == :dipole_large_s
-        error("General couplings not yet supported for mode `:dipole_large_s`.")
+    if sys.mode == :dipole_uncorrected
+        error("General couplings not yet supported for mode `:dipole_uncorrected`.")
     end
 
     s1 = spin_label(sys, to_atom(site1))