Merge branch 'nmayhall-vt:main' into main

.github/workflows/CI.yml

@@ -19,13 +19,16 @@ jobs:
       matrix:
         version:
           - '1.7'
-          - 'nightly'
+          - '1.8'
         os:
           - ubuntu-latest
           - macOS-latest
         arch:
           - x64
             #- x86
+        allow_failures:
+          - julia_version: 'nightly' 
+
     steps:
       - uses: actions/checkout@v2
       - uses: julia-actions/setup-julia@v1
@@ -39,24 +42,24 @@ jobs:
       - uses: codecov/codecov-action@v2
         with:
           files: lcov.info
-  docs:
-    name: Documentation
-    runs-on: ubuntu-latest
-    permissions:
-      contents: write
-      statuses: write
-    steps:
-      - uses: actions/checkout@v2
-      - uses: julia-actions/setup-julia@v1
-        with:
-          version: '1'
-      - uses: julia-actions/julia-buildpkg@v1
-      - uses: julia-actions/julia-docdeploy@v1
-        env:
-          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-      - run: |
-          julia --project=docs -e '
-            using Documenter: DocMeta, doctest
-            using PauliOperators
-            DocMeta.setdocmeta!(PauliOperators, :DocTestSetup, :(using PauliOperators); recursive=true)
-            doctest(PauliOperators)'
+#  docs:
+#    name: Documentation
+#    runs-on: ubuntu-latest
+#    permissions:
+#      contents: write
+#      statuses: write
+#    steps:
+#      - uses: actions/checkout@v2
+#      - uses: julia-actions/setup-julia@v1
+#        with:
+#          version: '1'
+#      - uses: julia-actions/julia-buildpkg@v1
+#      - uses: julia-actions/julia-docdeploy@v1
+#        env:
+#          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+#      - run: |
+#          julia --project=docs -e '
+#            using Documenter: DocMeta, doctest
+#            using PauliOperators
+#            DocMeta.setdocmeta!(PauliOperators, :DocTestSetup, :(using PauliOperators); recursive=true)
+#            doctest(PauliOperators)'

Manifest.toml

@@ -44,7 +44,7 @@ version = "1.3.2"
 deps = ["Arpack", "InteractiveUtils", "LinearAlgebra", "LinearMaps", "Printf", "Random"]
 git-tree-sha1 = "181fe1ffc1f9adb45e558be29f9a76d1a4b17757"
 repo-rev = "main"
-repo-url = "https://github.com/nmayhall-vt/BlockDavidson.jl"
+repo-url = "git@github.com:nmayhall-vt/BlockDavidson.jl.git"
 uuid = "b4c031f8-e7c9-4879-896c-063a10ff8103"
 version = "0.1.0"
 
@@ -93,10 +93,10 @@ uuid = "ffbed154-4ef7-542d-bbb7-c09d3a79fcae"
 version = "0.9.3"
 
 [[deps.Documenter]]
-deps = ["ANSIColoredPrinters", "Base64", "Dates", "DocStringExtensions", "IOCapture", "InteractiveUtils", "JSON", "LibGit2", "Logging", "Markdown", "REPL", "Test", "Unicode"]
-git-tree-sha1 = "39fd748a73dce4c05a9655475e437170d8fb1b67"
+deps = ["ANSIColoredPrinters", "AbstractTrees", "Base64", "Dates", "DocStringExtensions", "Downloads", "IOCapture", "InteractiveUtils", "JSON", "LibGit2", "Logging", "Markdown", "MarkdownAST", "Pkg", "PrecompileTools", "REPL", "RegistryInstances", "SHA", "Test", "Unicode"]
+git-tree-sha1 = "f1a7eaf2b5ac7a4feb27973a09d25daf80dc56db"
 uuid = "e30172f5-a6a5-5a46-863b-614d45cd2de4"
-version = "0.27.25"
+version = "1.0.1"
 
 [[deps.Downloads]]
 deps = ["ArgTools", "LibCURL", "NetworkOptions"]
@@ -153,6 +153,11 @@ git-tree-sha1 = "31e996f0a15c7b280ba9f76636b3ff9e2ae58c9a"
 uuid = "682c06a0-de6a-54ab-a142-c8b1cf79cde6"
 version = "0.21.4"
 
+[[deps.LazilyInitializedFields]]
+git-tree-sha1 = "410fe4739a4b092f2ffe36fcb0dcc3ab12648ce1"
+uuid = "0e77f7df-68c5-4e49-93ce-4cd80f5598bf"
+version = "1.2.1"
+
 [[deps.LeftChildRightSiblingTrees]]
 deps = ["AbstractTrees"]
 git-tree-sha1 = "fb6803dafae4a5d62ea5cab204b1e657d9737e7f"
@@ -195,6 +200,12 @@ uuid = "56ddb016-857b-54e1-b83d-db4d58db5568"
 deps = ["Base64"]
 uuid = "d6f4376e-aef5-505a-96c1-9c027394607a"
 
+[[deps.MarkdownAST]]
+deps = ["AbstractTrees", "Markdown"]
+git-tree-sha1 = "e8513266815200c0c8f522d6d44ffb5e9b366ae4"
+uuid = "d0879d2d-cac2-40c8-9cee-1863dc0c7391"
+version = "0.1.1"
+
 [[deps.MbedTLS_jll]]
 deps = ["Artifacts", "Libdl"]
 uuid = "c8ffd9c3-330d-5841-b78e-0817d7145fa1"
@@ -260,6 +271,12 @@ git-tree-sha1 = "45e428421666073eab6f2da5c9d310d99bb12f9b"
 uuid = "189a3867-3050-52da-a836-e630ba90ab69"
 version = "1.2.2"
 
+[[deps.RegistryInstances]]
+deps = ["LazilyInitializedFields", "Pkg", "TOML", "Tar"]
+git-tree-sha1 = "ffd19052caf598b8653b99404058fce14828be51"
+uuid = "2792f1a3-b283-48e8-9a74-f99dce5104f3"
+version = "0.1.0"
+
 [[deps.Requires]]
 deps = ["UUIDs"]
 git-tree-sha1 = "838a3a4188e2ded87a4f9f184b4b0d78a1e91cb7"

src/PauliOperators.jl

@@ -43,6 +43,7 @@ export otimes
 export clip! 
 export ⊗
 export ⊕
+export expectation_value
 
 end
 

src/function_add.jl

@@ -12,7 +12,7 @@ function Base.:+(p1::ScaledPauli{N}, p2::ScaledPauli{N}) where {T,N}
     end
 end
 function Base.:+(p::ScaledPauli{N}, a::Number) where {T,N}
-    return p + ScaledPauli{N}(a, Pauli{N}(0,0,0))
+    return p + ScaledPauli{N}(a, Pauli{N}(0,FixedPhasePauli{N}(0,0)))
 end
 Base.:+(p::ScaledPauli{N}, a::Pauli{N}) where {T,N} = p + ScaledPauli{N}(1, a)
 Base.:+(a::Pauli{N}, p::ScaledPauli{N}) where {T,N} = p + a 

src/operations.jl

@@ -133,13 +133,15 @@ function negate(p::Pauli{N}) where N
 end
 
 """
-    is_diagonal(p::Pauli)
+    is_diagonal(p::FixedPhasePauli)
 
 Check if operator is diagonal in the computational (z) basis. E.g., does this operator consist of only I and/or Z?
 """
-function is_diagonal(p::Pauli)
-    return count_ones(p.pauli.x) == 0
+function is_diagonal(p::FixedPhasePauli)
+    return count_ones(p.x) == 0
 end
+is_diagonal(p::Pauli) = is_diagonal(p.pauli)
+is_diagonal(p::ScaledPauli) = is_diagonal(p.pauli)
 
 
 
@@ -153,11 +155,20 @@ end
 
 compute expectation value of Pauli `o` for a product state `ket`
 """
-function expectation_value_sign(p::Pauli{N}, ket::KetBitString{N}) where N
+
+function expectation_value(p::FixedPhasePauli{N}, ket::KetBitString{N}) where N
     is_diagonal(p) || return 0.0
 
-    println(p)
+    count_ones(p.z & ket.v) % 2 == 0 || return -1
+    return 1
+end
 
+function expectation_value(p::Pauli{N}, ket::KetBitString{N}) where N
+    is_diagonal(p) || return 0.0
+
     count_ones(p.pauli.z & ket.v) % 2 == 0 || return -(1im)^p.θ
     return (1im)^p.θ 
 end
+
+expectation_value_sign(p::Pauli{N}, ket::KetBitString{N}) where N = expectation_value(p::Pauli{N}, ket::KetBitString{N}) where N
+expectation_value_sign(p::FixedPhasePauli{N}, ket::KetBitString{N}) where N = expectation_value(p::FixedPhasePauli{N}, ket::KetBitString{N}) where N

src/type_KetBitString.jl

@@ -55,4 +55,16 @@ function Base.string(p::KetBitString{N}) where N
         out[i] = 1
     end
     return join(out[1:N])
+end
+
+
+"""
+    Base.Vector(k::KetBitString{N}) where N
+
+TBW
+"""
+function Base.Vector(k::KetBitString{N}) where N
+    vec = zeros(Int8,2^N)
+    vec[k.v+1] = 1
+    return vec 
 end

src/type_PauliSum.jl

@@ -16,9 +16,12 @@ end
 
 TBW
 """
-function PauliSum(N)
+function PauliSum(N::Integer)
     return PauliSum{N}(Dict{FixedPhasePauli{N},ComplexF64}())
 end
+function PauliSum(o::Pauli{N}) where N
+    return PauliSum{N}(Dict(o.pauli => get_phase(o)))
+end
 
 
 """
@@ -36,9 +39,9 @@ Base.get(ps::PauliSum{N}, p::FixedPhasePauli{N}) where N = get(ps.ops, p, zero(C
 Base.get(ps::PauliSum{N}, p::Pauli{N}) where N = get(ps.ops, p.pauli, zero(ComplexF64))
 Base.get(ps::PauliSum{N}, p::ScaledPauli{N}) where N = get(ps.ops, p.pauli, zero(ComplexF64))
 Base.keys(ps::PauliSum) = keys(ps.ops)
-Base.getindex(ps::PauliSum{N}, p::Pauli{N}) where N = ps.ops[p]
+Base.getindex(ps::PauliSum{N}, p::Pauli{N}) where N = ps.ops[p.pauli]
 Base.getindex(ps::PauliSum{N}, p::FixedPhasePauli{N}) where N = ps.ops[p]
-Base.setindex!(ps::PauliSum{N}, v, p::Pauli{N}) where N = ps.ops[p] = v*get_phase(p)
+Base.setindex!(ps::PauliSum{N}, v, p::Pauli{N}) where N = ps.ops[p.pauli] = v*get_phase(p)
 Base.setindex!(ps::PauliSum{N}, v, p::FixedPhasePauli{N}) where N = ps.ops[p] = v
 Base.haskey(ps::PauliSum, v) = haskey(ps.ops, v)
 
@@ -164,15 +167,7 @@ end
 Delete Pauli's with coeffs smaller than thresh
 """
 function clip!(ps::PauliSum; thresh=1e-16)
-    to_delete = []
-    for (op,coeff) in ps.ops
-        if abs(coeff) < thresh
-            push!(to_delete, op)
-        end
-    end
-    for k in to_delete
-        delete!(ps.ops, k)
-    end
+    filter!(p->abs(p.second) > thresh, ps.ops)
 end
 
 """

test/tests.jl

@@ -70,6 +70,12 @@ using Random
     display(sum1)
     println()
 
+    display(a)
+    display(sum1[a])
+    display(sum1[a.pauli])
+    sum1[a] = 3
+    display(a)
+
     sum2 = a + d
     display(sum2)
 
@@ -176,6 +182,19 @@ using Random
     @test Pauli("YZXZ") * KetBitString([1,1,1,0]) == (1im, KetBitString([0,1,0,0]))
     @test Pauli("XZXZ") * KetBitString([1,1,1,0]) == (-1, KetBitString([0,1,0,0]))
 
+    for i in 1:50
+        N = 8
+        # o = Pauli("XYZI")
+        # v = KetBitString([1,0,0,0])
+        o = random_Pauli(N)
+        v = KetBitString{N}(rand(1:2^N-1))
+        @test expectation_value(o, v) == Vector(v)'*Matrix(o)*Vector(v) 
+
+        o = random_FixedPhasePauli(N)
+        v = KetBitString{N}(rand(1:2^N-1))
+        @test expectation_value(o, v) == Vector(v)'*Matrix(o)*Vector(v) 
+    end
+
     # ScaledPauli
     N=8
     for i in 1:10