reverse for lattice and hams, fix reverse plots

docs/src/manual.md

@@ -223,7 +223,7 @@ Selectors are very expressive and powerful. Do check `siteselector` and `hopsele
 
 ### Transforming lattices
 
-We can transform lattices using `supercell`, `transform` and `translate`.
+We can transform lattices using `supercell`, `reverse`, `transform`, `translate`.
 
 As a periodic structure, the choice of the unitcell in an unbounded lattice is, to an extent, arbitrary. Given a lattice `lat` we can obtain another with a unit cell 3 times larger with `supercell(lat, 3)`
 
@@ -271,6 +271,16 @@ julia> qplot(lat[cells = -7:7])
 !!! tip "No need to build selectors explicitly"
  Note that we we didn't build a `siteselector(region = ...)` object to pass it to `supercell`. Instead, as shown above, we passed the corresponding keywords directly to `supercell`, which then takes care to build the selector internally.
 
+To simply reverse the direction of the Bravais vectors of a lattice, while leaving the site positions unchanged, use `reverse` (or `reverse!` to do it in-place)
+```jldoctest
+julia> reverse(LP.square())
+Lattice{Float64,2,2} : 2D lattice in 2D space
+ Bravais vectors : [[-1.0, -0.0], [-0.0, -1.0]]
+ Sublattices : 1
+ Names : (:A,)
+ Sites : (1,) --> 1 total per unit cell
+```
+
 To transform a lattice, so that site positions `r` become `f(r)` use `transform`
 ```jldoctest
 julia> f(r) = SA[0 1; 1 0] * r
@@ -665,7 +675,7 @@ Note that unspecified parameters take their default values when using the call s
 
 ### Transforming Hamiltonians
 
-Like with lattices, we can transform an `h::AbstractHamiltonians` using `transform`, `translate` and `supercell`. Both `transform` and `translate` operate only on the underlying `lattice(h)` of `h`, leaving the hoppings and onsite elements unchanged, while `supercell` acts on `lattice(h)` and copies the hoppings and onsites of `h` onto the new sites, preserving the periodicity of the original `h`.
+Like with lattices, we can transform an `h::AbstractHamiltonians` using `supercell`, `reverse`, `transform` and `translate`. All these except `supercell` operate only on the underlying `lattice(h)` of `h`, leaving the hoppings and onsite elements unchanged. Meanwhile, `supercell` acts on `lattice(h)` but also copies the hoppings and onsites of `h` onto the new sites, preserving the periodicity of the original `h`.
 
 Additionally, we can also use `wrap`, which makes `h` periodic along a number of its Bravais vectors, while leaving the rest unbounded.
 ```jldoctest

ext/QuanticaMakieExt/plotlattice.jl

@@ -647,30 +647,20 @@ function selfenergy_plottable(solver::Quantica.SelfEnergyModelSolver, ph; kw...)
 end
 
 function selfenergy_plottable(s::Quantica.SelfEnergySchurSolver,
- hlead, reverse; numcells = 1, kw...)
- p1, k2 = _selfenergy_plottable_hlead(hlead, reverse, numcells)
- return ((p1, k2),)
-end
-
-function selfenergy_plottable(s::Quantica.SelfEnergyCouplingSchurSolver,
- hcoupling; kw...)
- p1 = hcoupling
- k1 = (; selector = siteselector())
+ hlead; kw...)
+ p1, k1 = hlead, (; selector = siteselector())
  return ((p1, k1),)
 end
 
-function _selfenergy_plottable_hlead(hlead, reverse, numcells)
- # hlead[0] is first unit cell of semi-infinite lead
- n = max(1, numcells)
- cellrng = reverse ? (-n+1:0) : (0:n-1)
- p = hlead
- k = (; selector = siteselector(; cells = cellrng))
- return (p, k)
+function selfenergy_plottable(s::Quantica.SelfEnergyCouplingSchurSolver,
+ hcoupling, hlead; kw...)
+ p1, k1 = hlead, (; selector = siteselector())
+ p2, k2 = hcoupling, (; siteoutline = 7)
+ return ((p1, k1), (p2, k2))
 end
 
 function selfenergy_plottable(s::Quantica.SelfEnergyGenericSolver, hcoupling; kw...)
- p1 = hcoupling
- k1 = (; selector = siteselector())
+ p1, k1 = hcoupling, (; siteoutline = 7)
  return ((p1, k1),)
 end
 

src/docstrings.jl

@@ -287,6 +287,26 @@ Lattice{Float64,2,2} : 2D lattice in 2D space
 """
 supercell
 
+"""
+ reverse(lat_or_h::Union{Lattice,AbstractHamiltonian})
+
+Build a new lattice or hamiltonian with the orientation of all Bravais vectors reversed.
+
+# See also
+ `reverse!`, `transform`
+"""
+Base.reverse
+
+"""
+ reverse!(lat_or_h::Union{Lattice,AbstractHamiltonian})
+
+In-place version of `reverse`, inverts all Bravais vectors of `lat_or_h`.
+
+# See also
+ `reverse`, `transform`
+"""
+Base.reverse!
+
 """
  transform(lat_or_h::Union{Lattice,AbstractHamiltonian}, f::Function)
 
@@ -312,7 +332,7 @@ Lattice{Float64,2,2} : 2D lattice in 2D space
 ```
 
 # See also
- `translate`
+ `translate`, `reverse`, `reverse!`
 """
 transform
 
@@ -340,7 +360,7 @@ julia> LatticePresets.square() |> translate((3,3)) |> sites
 ```
 
 # See also
- `transform`
+ `transform`, `reverse`, `reverse!`
 
 """
 translate

src/solvers/selfenergy/schur.jl

@@ -63,7 +63,9 @@ function SelfEnergy(hparent::AbstractHamiltonian, glead::GreenFunctionSchurEmpty
  transform === missing || Quantica.transform!(hlead, transform)
  translate!(hlead, displacement)
  solver´ = SelfEnergySchurSolver(fsolver, hlead, reverse, leadorbs)
- plottables = (hlead, reverse)
+
+ reverse && Base.reverse!(hlead)
+ plottables = (hlead,)
  return SelfEnergy(solver´, lsparent, plottables)
 end
 
@@ -193,7 +195,10 @@ function SelfEnergy(hparent::AbstractHamiltonian, glead::GreenFunctionSchurLead,
  gslice = glead[cells = SA[xunit]]
  Σs = selfenergies(contacts(glead))
  solver´ = extended_or_regular_solver(Σs, gslice, gunit, hcoupling, nparent)
- plottables = (hcoupling,)
+
+ reverse && Base.reverse!(hlead)
+ plottables = (hcoupling, hlead)
+
  return SelfEnergy(solver´, lsparent, plottables)
 end
 
@@ -257,7 +262,10 @@ function SelfEnergy(hparent::AbstractHamiltonian, glead::GreenFunctionSchurLead;
  V = SparseMatrixView(view(h₊₁, :, leadorbs))
  V´ = SparseMatrixView(view(h₋₁, leadorbs, :))
  solver´ = SelfEnergyGenericSolver(gslice, hlead, V´, V)
+
+ reverse && Base.reverse!(hlead)
  plottables = (hlead,)
+
  return SelfEnergy(solver´, lsparent, plottables)
 end
 

src/transform.jl

@@ -41,6 +41,20 @@ translate(l::Lattice, δr) = translate!(copy(l), δr)
 
 #endregion
 
+############################################################################################
+# Lattice reverse - flip all Bravais vectors
+#region
+
+Base.reverse!(lat::Lattice) = (matrix(bravais(lat)) .*= -1; lat)
+
+Base.reverse(lat::Lattice) = reverse!(copy(lat))
+
+Base.reverse!(h::AbstractHamiltonian) = (reverse!(lattice(h)); h)
+
+Base.reverse(h::AbstractHamiltonian) = reverse!(copy(h))
+
+#end
+
 ############################################################################################
 # Hamiltonian transform/translate
 #region
@@ -51,4 +65,4 @@ transform!(h::AbstractHamiltonian, f::Function) = (transform!(lattice(h), f); h)
 translate(h::AbstractHamiltonian, δr) = translate!(copy_lattice(h), δr)
 translate!(h::AbstractHamiltonian, δr) = (translate!(lattice(h), δr); h)
 
-#endregion
+#endregion

test/test_hamiltonian.jl

@@ -355,6 +355,10 @@ end
  h´ = h |> transform(r -> SA[r[2], r[1]])
  @test sites(lattice(h´)) == sites(h´.h.lattice) != sites(lattice(parent(h´)))
  @test sites(lattice(h´)) == [SA[0,0], SA[0,1]]
+ h´´ = reverse(h´)
+ @test bravais_matrix(lattice(h´´)) == - bravais_matrix(lattice(h´))
+ @test reverse!(h´´) === h´´
+ @test bravais_matrix(lattice(h´´)) == bravais_matrix(lattice(h´))
 end
 
 @testset "hamiltonians combine" begin