Rename reshape_supercell and resize_supercell

These replace `reshape_geometry` and `resize_periodically`.

docs/src/versions.md

@@ -9,9 +9,8 @@ Major refactors and enhancements to intensity calculations. This new interface
 allows unification between LSWT and classical spin dynamics calculations. This
 interface allows: Custom observables as local quantum operators, better support
 for linebroadening, and automatic binning to facilitate comparison with
-experimental data. See [`intensity_formula`](@ref) for documentation.
-
-Experimental neturon scattering data can now be loaded using [`load_nxs`](@ref).
+experimental data. See [`intensity_formula`](@ref) for documentation. Use
+[`load_nxs`](@ref) to load experimental neutron scattering data.
 
 **Breaking changes**.
 
@@ -40,6 +39,10 @@ Rename `polarize_spin!` to [`set_dipole!`](@ref) for consistency with
 [`set_coherent!`](@ref). The behavior of the former function is unchanged: the
 spin at a given site will still be polarized along the provided direction.
 
+Rename `reshape_geometry` to [`reshape_supercell`](@ref), which is the
+fundamental reshaping function. Rename `resize_periodically` to
+[`resize_supercell`](@ref).
+
 The constructor [`SpinInfo`](@ref) now requires a ``g``-factor or tensor as a
 named argument.
 
@@ -156,8 +159,8 @@ interface, see the [Structure Factor Calculations](@ref) page.
 
 * [`repeat_periodically`](@ref) replaces `extend_periodically`.
 
-Additional related functions include [`resize_periodically`](@ref) and
-[`reshape_geometry`](@ref), the latter being fundamental.
+Additional related functions include `resize_periodically` and
+`reshape_geometry`, the latter being fundamental.
 
 * [`print_symmetry_table`](@ref) replaces `print_bond_table()`.
 

examples/fei2_tutorial.jl

@@ -214,11 +214,11 @@ print_wrapped_intensities(sys)
 
 suggest_magnetic_supercell([[0, -1/4, 1/4]], sys.latsize)
 
-# The function [`reshape_geometry`](@ref) allows an arbitrary reshaping of the
+# The function [`reshape_supercell`](@ref) allows an arbitrary reshaping of the
 # system. After selecting the supercell geometry, it becomes much easier to find
 # the energy-minimizing spin configuration.
 
-sys_supercell = reshape_geometry(sys, [1 0 0; 0 1 -2; 0 1 2])
+sys_supercell = reshape_supercell(sys, [1 0 0; 0 1 -2; 0 1 2])
 
 langevin.kT = 0
 for i in 1:10_000

src/Plotting.jl

@@ -259,7 +259,7 @@ function plot_spins(sys::System; linecolor=:grey, arrowcolor=:red,
     )
 
     if !isnothing(sys.origin)
-        sys_origin = resize_periodically(sys,sys.origin.latsize)
+        sys_origin = resize_supercell(sys,sys.origin.latsize)
 
         # Translate to a correct lattice site in the middle of the bigger system
         center_origin = (sys_origin.crystal.latvecs * Vec3(sys_origin.latsize))/2

src/Reshaping.jl

@@ -1,6 +1,6 @@
 
 """
-    reshape_geometry(sys::System, A)
+    reshape_supercell(sys::System, A)
 
 Maps an existing [`System`](@ref) to a new one that has the shape and
 periodicity of a requested supercell. The columns of the ``3×3`` integer matrix
@@ -14,13 +14,13 @@ operations will be unavailable for this system, e.g., setting interactions by
 symmetry propagation. In practice, one can set all interactions using the
 original system, and then reshape as a final step.
 """
-function reshape_geometry(sys::System{N}, A) where N
+function reshape_supercell(sys::System{N}, A) where N
     # latsize for new system
     new_latsize = NTuple{3, Int}(gcd.(eachcol(A)))
     # Unit cell for new system, in units of original unit cell. Obtained by
     # dividing each column of A by corresponding new_latsize component.
     new_cell_size = Int.(A / diagm(collect(new_latsize)))
-    return reshape_geometry_aux(sys, new_latsize, new_cell_size)
+    return reshape_supercell_aux(sys, new_latsize, new_cell_size)
 end
 
 
@@ -46,7 +46,7 @@ function set_interactions_from_origin!(sys::System{N}) where N
 end
 
 
-function reshape_geometry_aux(sys::System{N}, new_latsize::NTuple{3, Int}, new_cell_size::Matrix{Int}) where N
+function reshape_supercell_aux(sys::System{N}, new_latsize::NTuple{3, Int}, new_cell_size::Matrix{Int}) where N
     is_homogeneous(sys) || error("Cannot reshape system with inhomogeneous interactions.")
 
     # `origin` describes the unit cell of the original system. For sequential
@@ -126,16 +126,16 @@ function cell_dimensions(sys)
 end
 
 """
-    resize_periodically(sys::System{N}, latsize) where N
+    resize_supercell(sys::System{N}, latsize) where N
 
 Creates a [`System`](@ref) identical to `sys` but enlarged to a given number of
 unit cells in each lattice vector direction.
 
 An error will be thrown if `sys` is incommensurate with `latsize`. Use
-[`reshape_geometry`](@ref) instead to reduce the volume, or to perform an
+[`reshape_supercell`](@ref) instead to reduce the volume, or to perform an
 incommensurate reshaping.
 """
-function resize_periodically(sys::System{N}, latsize::NTuple{3,Int}) where N
+function resize_supercell(sys::System{N}, latsize::NTuple{3,Int}) where N
     # Shape of the original system, in multiples of the original unit cell.
     sysdims = cell_dimensions(sys) * diagm(collect(sys.latsize))
     # Proposed system shape, given in fractional coordinates of original system
@@ -145,7 +145,7 @@ function resize_periodically(sys::System{N}, latsize::NTuple{3,Int}) where N
     if norm(A - round.(A)) > 1e-12
         error("Incommensurate system size.")
     end
-    return reshape_geometry(sys, diagm(collect(latsize)))
+    return reshape_supercell(sys, diagm(collect(latsize)))
 end
 
 """
@@ -158,7 +158,7 @@ function repeat_periodically(sys::System{N}, counts::NTuple{3,Int}) where N
     counts = NTuple{3,Int}(counts)
     @assert all(>=(1), counts)
     # Scale each column by `counts` and reshape
-    return reshape_geometry_aux(sys, counts .* sys.latsize, Matrix(cell_dimensions(sys)))
+    return reshape_supercell_aux(sys, counts .* sys.latsize, Matrix(cell_dimensions(sys)))
 end
 
 

src/SpinWaveTheory/SpinWaveTheory.jl

@@ -142,7 +142,7 @@ end
 function SpinWaveTheory(sys::System{N}; energy_ϵ::Float64=1e-8, energy_tol::Float64=1e-6) where N
     # Reshape into single unit cell
     cellsize_mag = cell_dimensions(sys) * diagm(collect(sys.latsize))
-    sys = reshape_geometry_aux(sys, (1,1,1), cellsize_mag)
+    sys = reshape_supercell_aux(sys, (1,1,1), cellsize_mag)
 
     # Computes the Stevens operator in the local reference frame and the SO(3) rotation matrix from global to local frame
     # (:dipole mode only)

src/Sunny.jl

@@ -70,7 +70,7 @@ export SpinInfo, System, Site, all_sites, position_to_site,
     symmetry_equivalent_bonds, set_exchange_at!, remove_periodicity!
 
 include("Reshaping.jl")
-export reshape_geometry, resize_periodically, repeat_periodically, 
+export reshape_supercell, resize_supercell, repeat_periodically, 
     print_wrapped_intensities, suggest_magnetic_supercell
 
 include("Integrators.jl")

src/System/System.jl

@@ -219,7 +219,7 @@ end
 Converts a position `r` to four indices of a [`Site`](@ref). The coordinates of
 `r` are given in units of the lattice vectors for the original crystal. This
 function can be useful for working with systems that have been reshaped using
-[`reshape_geometry`](@ref).
+[`reshape_supercell`](@ref).
 
 # Example
 

test/test_lswt.jl

@@ -37,7 +37,7 @@ end
 
     randomize_spins!(sys)
     A = [1 1 1; -1 1 0; 0 0 1]
-    sys_swt = reshape_geometry(sys, A)
+    sys_swt = reshape_supercell(sys, A)
 
     langevin.kT = 0
     for i in 1:50_000
@@ -141,11 +141,11 @@ end
         set_exchange!(sys_SUN, JL,  Bond(1, 1, [1, 0, 0]); biquad=JQ)
         set_exchange!(sys_dip, JL,  Bond(1, 1, [1, 0, 0]); biquad=JQ)
 
-        sys_swt_SUN = reshape_geometry(sys_SUN, [1 1 1; -1 1 0; 0 0 1])
+        sys_swt_SUN = reshape_supercell(sys_SUN, [1 1 1; -1 1 0; 0 0 1])
         set_dipole!(sys_swt_SUN, ( 1, 0, 0), position_to_site(sys_swt_SUN, (0, 0, 0)))
         set_dipole!(sys_swt_SUN, (-1, 0, 0), position_to_site(sys_swt_SUN, (0, 1, 0)))
 
-        sys_swt_dip = reshape_geometry(sys_dip, [1 1 1; -1 1 0; 0 0 1])
+        sys_swt_dip = reshape_supercell(sys_dip, [1 1 1; -1 1 0; 0 0 1])
         set_dipole!(sys_swt_dip, ( 1, 0, 0), position_to_site(sys_swt_dip, (0, 0, 0)))
         set_dipole!(sys_swt_dip, (-1, 0, 0), position_to_site(sys_swt_dip, (0, 1, 0)))
 
@@ -198,7 +198,7 @@ end
         set_onsite_coupling!(sys_dip, D*Sz^2, 1)
 
         set_external_field!(sys_dip, [0, 0, h])
-        sys_swt_dip = reshape_geometry(sys_dip, [1 -1 0; 1 1 0; 0 0 1])
+        sys_swt_dip = reshape_supercell(sys_dip, [1 -1 0; 1 1 0; 0 0 1])
         c₂ = 1 - 1/(2S)
         θ = acos(h / (2S*(4J+D*c₂)))
         set_dipole!(sys_swt_dip, ( sin(θ), 0, cos(θ)), position_to_site(sys_swt_dip, (0,0,0)))

test/test_resize.jl

@@ -37,16 +37,16 @@
 
     A1 = [1 0 0; 0 2 0; 0 0 1]
     A2 = [1 0 0; 1 2 0; 0 0 1]
-    newsys1 = reshape_geometry(sys, A1)
-    newsys2 = reshape_geometry(sys, A2)
+    newsys1 = reshape_supercell(sys, A1)
+    newsys2 = reshape_supercell(sys, A2)
 
     @test energy(sys) / prod(sys.latsize) ≈ 2.55
 
-    newsys = reshape_geometry(sys, A1)
+    newsys = reshape_supercell(sys, A1)
     @test energy(newsys) / prod(newsys.latsize) ≈ 2.55
-    newsys = reshape_geometry(sys, A2)
+    newsys = reshape_supercell(sys, A2)
     @test energy(newsys) / prod(newsys.latsize) ≈ 2.55
-    newsys = reshape_geometry(sys, A1)
+    newsys = reshape_supercell(sys, A1)
     @test energy(newsys) / prod(newsys.latsize) ≈ 2.55
 end
 
@@ -59,15 +59,15 @@ end
     randomize_spins!(sys)
 
     # Reshape to sheared volume
-    sys2 = reshape_geometry(sys, [3 0 0; 2 3 0; 0 0 3])
+    sys2 = reshape_supercell(sys, [3 0 0; 2 3 0; 0 0 3])
     # Reshape back to original volume
-    sys3 = reshape_geometry(sys2, diagm([3,3,3]))
+    sys3 = reshape_supercell(sys2, diagm([3,3,3]))
     @test sys2.dipoles != sys.dipoles
     @test sys3.dipoles == sys.dipoles
 
     # Two equivalent ways of sizing up sys
     sys2 = repeat_periodically(sys, (2, 2, 1))
-    sys3 = resize_periodically(sys, (6, 6, 3))
+    sys3 = resize_supercell(sys, (6, 6, 3))
     @test sys2.dipoles == sys3.dipoles
 end
 
@@ -80,7 +80,7 @@ end
 
     # Commensurate shear that is specially designed to preserve the periodicity of
     # the system volume
-    sys2 = reshape_geometry(sys, [3 3 0; 0 3 0; 0 0 3])
+    sys2 = reshape_supercell(sys, [3 3 0; 0 3 0; 0 0 3])
 
     # Users always specify a bond using atom indices of the original unit cell,
     # but `sys2.interactions_union` is internally reindexed.
@@ -111,7 +111,7 @@ end
          0          latsize[2]   0
          0          0            latsize[3]]
     @test det(A) ≈ prod(latsize)
-    sys2 = reshape_geometry(sys, A)
+    sys2 = reshape_supercell(sys, A)
     @test Sunny.natoms(sys2.crystal) == 2
     @test energy(sys2) ≈ E0
 
@@ -195,8 +195,8 @@ end
         sys.dipoles[:, j, k, 1] = circshift([s, s, -s, -s], mod(j+k, 4))
     end
 
-    sys_supercell = reshape_geometry(sys, [2 0 1; -1 1 0; -1 -1 1])
-    sys2 = resize_periodically(sys_supercell, (4,4,4))
+    sys_supercell = reshape_supercell(sys, [2 0 1; -1 1 0; -1 -1 1])
+    sys2 = resize_supercell(sys_supercell, (4,4,4))
 
     E0 = energy(sys) / length(sys.dipoles)
     E1 = energy(sys_supercell) / length(sys_supercell.dipoles)