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lattice(lat; kw...) #95

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Sep 21, 2020
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lattice(lat; kw...) #95

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4e2fa30
lattice(lat; kw...)
pablosanjose Sep 21, 2020
58916f4
docstring
pablosanjose Sep 21, 2020
3593331
docstring
pablosanjose Sep 21, 2020
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9 changes: 6 additions & 3 deletions src/convert.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -14,13 +14,16 @@ Base.convert(::Type{T}, l::Bravais) where T<:Bravais = T(l)

# Constructors for conversion

Sublat{E,T}(s::Sublat, name = s.name) where {E,T} =
Sublat{E,T,V}(s::Sublat, name = s.name) where {E,T,V<:Vector} =
Sublat([padright(site, zero(T), Val(E)) for site in s.sites], name)

# We need this to promote different sublats into common dimensionality and type to combine
# into a lattice, while neglecting orbital dimension
Base.promote(ss::Sublat{E,T}...) where {E,T} = ss
Base.promote_rule(::Type{Sublat{E1,T1}}, ::Type{Sublat{E2,T2}}) where {E1,E2,T1,T2} =
Sublat{max(E1, E2), promote_type(T1, T2)}
function Base.promote_rule(::Type{Sublat{E1,T1,Vector{SVector{E1,T1}}}}, ::Type{Sublat{E2,T2,Vector{SVector{E2,T2}}}}) where {E1,E2,T1,T2}
E´ = max(E1, E2)
T´ = promote_type(T1, T2)
return Sublat{E´, T´, Vector{SVector{E´,T´}}}
end

Bravais{E,L,T}(b::Bravais) where {E,L,T} = Bravais(padtotype(b.matrix, SMatrix{E,L,T}))
2 changes: 1 addition & 1 deletion src/hamiltonian.jl
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Expand Up @@ -263,7 +263,7 @@ julia> h[(3,3)][[1,2],[1,2]] .= Ref(@SMatrix[1 2; 2 1])
# See also:
`onsite`, `hopping`, `bloch`, `bloch!`
"""
hamiltonian(lat, ts...; orbitals = missing, kw...) =
hamiltonian(lat::AbstractLattice, ts...; orbitals = missing, kw...) =
_hamiltonian(lat, sanitize_orbs(orbitals, lat.unitcell.names), ts...; kw...)
_hamiltonian(lat::AbstractLattice, orbs; kw...) = _hamiltonian(lat, orbs, TightbindingModel(); kw...)
_hamiltonian(lat::AbstractLattice, orbs, m::TightbindingModel; type::Type = Complex{numbertype(lat)}, kw...) =
Expand Down
66 changes: 43 additions & 23 deletions src/lattice.jl
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Expand Up @@ -3,8 +3,8 @@ abstract type AbstractLattice{E,L,T} end
#######################################################################
# Sublat (sublattice)
#######################################################################
struct Sublat{E,T}
sites::Vector{SVector{E,T}}
struct Sublat{E,T,V<:AbstractVector{SVector{E,T}}}
sites::V
name::NameType
end

Expand Down Expand Up @@ -39,12 +39,18 @@ Sublat{2,Float64} : sublattice of Float64-typed sites in 2D space
Name : :A
```
"""
sublat(sites::Vector{<:SVector}; name = :_, kw...) =
sublat(sites::AbstractVector{<:SVector}; name = :_, kw...) =
Sublat(sites, nametype(name))
sublat(vs::Union{Tuple,AbstractVector{<:Number}}...; kw...) = sublat(toSVectors(vs...); kw...)

toSVectors(vs...) = [promote(toSVector.(vs)...)...]

dims(::NTuple{N,Sublat{E,T}}) where {N,E,T} = E

sublatnames(ss::NTuple{N,Sublat{E,T}}) where {N,E,T} = (s -> s.name).(ss)

Base.eltype(::NTuple{N,Sublat{E,T}}) where {N,E,T} = T

#######################################################################
# Unitcell
#######################################################################
Expand All @@ -54,28 +60,33 @@ struct Unitcell{E,T,N}
offsets::Vector{Int} # Linear site number offsets for each sublat
end # so that diff(offset) == sublatsites


Unitcell(sublats::Sublat...; kw...) = Unitcell(promote(sublats...); kw...)
Unitcell(sublats::NTuple{N,Sublat{E,T}};
dim = Val(E), type = float(T), names = [s.name for s in sublats], kw...) where {N,E,T} =
_Unitcell(sublats, dim, type, names)

Unitcell(s; dim = Val(dims(s)), type = float(eltype(s)), names = sublatnames(s)) =
_unitcell(s, dim, type, names)

# Dynamic dispatch
_Unitcell(sublats, dim::Integer, type, names) = _Unitcell(sublats, Val(dim), type, names)
_unitcell(sublats, dim::Integer, type, names) = _unitcell(sublats, Val(dim), type, names)

function _Unitcell(sublats::NTuple{N,Sublat}, dim::Val{E}, type::Type{T}, names) where {N,E,T}
function _unitcell(sublats::NTuple{N,Sublat}, dim::Val{E}, type::Type{T}, names) where {N,E,T}
sites = SVector{E,T}[]
offsets = [0] # length(offsets) == length(sublats) + 1
for s in eachindex(sublats)
for site in sublats[s].sites
push!(sites, padright(site, Val(E)))
push!(sites, padtotype(site, SVector{E,T}))
end
push!(offsets, length(sites))
end
names´ = uniquenames(sanitize_names(names, Val(N)))
return Unitcell(sites, names´, offsets)
end

_unitcell(u::Unitcell{E,T,N}, dim::Val{E}, type::Type{T}, names) where {E,T,N} =
Unitcell(u.sites, uniquenames(sanitize_names(names, Val(N))), u.offsets)

_unitcell(u::Unitcell{E,T,N}, dim::Val{E2}, type::Type{T2}, names) where {E,T,E2,T2,N} =
Unitcell(padtotype.(u.sites, SVector{E2,T2}), uniquenames(sanitize_names(names, Val(N))), u.offsets)

sanitize_names(name::Union{NameType,Int}, ::Val{N}) where {N} = ntuple(_ -> NameType(name), Val(N))
sanitize_names(names::AbstractVector, ::Val{N}) where {N} = ntuple(i -> NameType(names[i]), Val(N))
sanitize_names(names::NTuple{N,Union{NameType,Int}}, ::Val{N}) where {N} = NameType.(names)
Expand Down Expand Up @@ -116,15 +127,6 @@ function sublat(u::Unitcell, siteidx)
return l
end

# function boundingbox(u::Unitcell{E,T}) where {E,T}
# min´ = max´ = first(u.sites)
# for r in u.sites
# min´ = min.(min´, r)
# max´ = max.(max´, r)
# end
# return min´, max´
# end

sublatsites(u::Unitcell) = diff(u.offsets)

nsublats(u::Unitcell) = length(u.names)
Expand All @@ -133,8 +135,14 @@ sublats(u::Unitcell) = 1:nsublats(u)

sublatname(u::Unitcell, s) = u.names[s]

sublatnames(u::Unitcell) = u.names

transform!(f::Function, u::Unitcell) = (u.sites .= f.(u.sites); u)

dims(::Unitcell{E}) where {E} = E

Base.eltype(::Unitcell{E,T}) where {E,T} = T

Base.copy(u::Unitcell) = Unitcell(copy(u.sites), u.names, copy(u.offsets))

Base.isequal(u1::Unitcell, u2::Unitcell) =
Expand Down Expand Up @@ -224,6 +232,12 @@ corresponds to a bounded lattice with no Bravais vectors.
A keyword `names` can be used to rename `sublats`. Given names can be replaced to ensure
that all sublattice names are unique.

lattice(lat::AbstractLattice; bravais = missing, dim = missing, type = missing, names = missing)

Create a new lattice by applying any non-missing `kw` to `lat`. For performance, allocations
will be avoided if possible (depends on `kw`), so the result can share memory of `lat`. To
avoid that, do `lattice(copy(lat); kw...)`.

See also `LatticePresets` for built-in lattices.

# Examples
Expand Down Expand Up @@ -255,17 +269,23 @@ Lattice{3,2,Float64} : 2D lattice in 3D space
`LatticePresets`, `bravais`, `sublat`, `supercell`, `intracell`
"""
function lattice(ss::Sublat...; bravais = (), kw...)
ucell = Unitcell(ss...; kw...)
br = Bravais(bravais, ucell)
return lattice(br, ucell)
u = Unitcell(ss...; kw...)
b = Bravais(bravais, u)
return lattice(u, b)
end

function lattice(bravais::B, unitcell::U) where {E2,L2,E,T,B<:Bravais{E2,L2},U<:Unitcell{E,T}}
function lattice(unitcell::U, bravais::B) where {E2,L2,E,T,B<:Bravais{E2,L2},U<:Unitcell{E,T}}
L = min(E,L2) # L should not exceed E
bravais´ = convert(Bravais{E,L,T}, bravais)
return Lattice(bravais´, unitcell)
end

function lattice(lat::Lattice; bravais = bravais(lat), kw...)
u = Unitcell(lat.unitcell; kw...)
b = Bravais(bravais, u)
return lattice(u, b)
end

#######################################################################
# Supercell
#######################################################################
Expand Down
17 changes: 16 additions & 1 deletion test/test_lattice.jl
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
using Quantica: nsites, Sublat, Bravais, Lattice, Superlattice
using Quantica: nsites, Sublat, Bravais, Lattice, Superlattice, allsitepositions
using Random
using LinearAlgebra: I

Expand All @@ -19,6 +19,21 @@ end
@test lattice(s; bravais = br, type = t, dim = Val(e)) isa Lattice{e,min(l,e),t}
@test lattice(s; bravais = br, type = t, dim = e) isa Lattice{e,min(l,e),t}
end
lat = lattice(sublat((0,0,0)), sublat((1,1,1f0)); bravais = SMatrix{3,3}(I))
lat2 = lattice(lat, bravais = ())
@test lat2 isa Lattice{3,0}
@test allsitepositions(lat) === allsitepositions(lat2)
lat2 = lattice(lat, bravais = (), names = :A)
@test lat2 isa Lattice{3,0}
@test allsitepositions(lat) === allsitepositions(lat2)
lat2 = lattice(lat, dim = Val(2))
@test lat2 isa Lattice{2,2} # must be L <= E
@test allsitepositions(lat) !== allsitepositions(lat2)
lat2 = lattice(lat, type = Float64)
@test lat2 isa Lattice{3,3}
@test allsitepositions(lat) !== allsitepositions(lat2)
lat2 = lattice(lat, dim = Val(2), bravais = SA[1 2; 3 4])
@test bravais(lat2) == SA[1 2; 3 4]
end

@testset "lattice presets" begin
Expand Down