Merge branch 'master' of https://github.com/quantumghent/PEPSKit.jl

.github/workflows/CompatHelper.yml

@@ -1,18 +1,43 @@
 name: CompatHelper
-
 on:
   schedule:
     - cron: 0 0 * * *
   workflow_dispatch:
-
+permissions:
+  contents: write
+  pull-requests: write
 jobs:
   CompatHelper:
     runs-on: ubuntu-latest
     steps:
-      - name: Pkg.add("CompatHelper")
-        run: julia -e 'using Pkg; Pkg.add("CompatHelper")'
-      - name: CompatHelper.main()
+      - name: Check if Julia is already available in the PATH
+        id: julia_in_path
+        run: which julia
+        continue-on-error: true
+      - name: Install Julia, but only if it is not already available in the PATH
+        uses: julia-actions/setup-julia@v2
+        with:
+          version: '1'
+          arch: ${{ runner.arch }}
+        if: steps.julia_in_path.outcome != 'success'
+      - name: "Add the General registry via Git"
+        run: |
+          import Pkg
+          ENV["JULIA_PKG_SERVER"] = ""
+          Pkg.Registry.add("General")
+        shell: julia --color=yes {0}
+      - name: "Install CompatHelper"
+        run: |
+          import Pkg
+          name = "CompatHelper"
+          uuid = "aa819f21-2bde-4658-8897-bab36330d9b7"
+          version = "3"
+          Pkg.add(; name, uuid, version)
+        shell: julia --color=yes {0}
+      - name: "Run CompatHelper"
+        run: |
+          import CompatHelper
+          CompatHelper.main()
+        shell: julia --color=yes {0}
         env:
           GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
-          COMPATHELPER_PRIV: ${{ secrets.DOCUMENTER_KEY }}
-        run: julia -e 'using CompatHelper; CompatHelper.main()'

.github/workflows/Documentation.yml

@@ -1,5 +1,9 @@
 name: Documentation
 
+permissions:
+  contents: write
+  pages: write
+
 on:
   push:
     branches:

Project.toml

@@ -22,7 +22,7 @@ Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 Accessors = "0.1"
 ChainRulesCore = "1.0"
 Compat = "3.46, 4.2"
-KrylovKit = "0.6, 0.7"
+KrylovKit = "0.6, 0.7, 0.8"
 LinearAlgebra = "1"
 MPSKit = "0.10"
 OptimKit = "0.3"

README.md

@@ -1,19 +1,19 @@
 <picture>
-    <source media="(prefers-color-scheme: dark)" srcset="https://github.com/quantumghent/PEPSKit.jl/blob/master/docs/src/assets/logo-dark.svg">
-    <img alt="PEPSKit.jl logo" src="https://github.com/quantumghent/PEPSKit.jl/blob/master/docs/src/assets/logo.svg" width="150">
+    <source media="(prefers-color-scheme: dark)" srcset="https://github.com/QuantumKitHub/PEPSKit.jl/blob/master/docs/src/assets/logo-dark.svg">
+    <img alt="PEPSKit.jl logo" src="https://github.com/QuantumKitHub/PEPSKit.jl/blob/master/docs/src/assets/logo.svg" width="150">
 </picture>
 
 # PEPSKit.jl
 
 [![docs][docs-dev-img]][docs-dev-url] ![CI][ci-url] [![codecov][codecov-img]][codecov-url]
 
 [docs-dev-img]: https://img.shields.io/badge/docs-dev-blue.svg
-[docs-dev-url]: https://quantumghent.github.io/PEPSKit.jl/dev/
+[docs-dev-url]: https://QuantumKitHub.github.io/PEPSKit.jl/dev/
 
-[codecov-img]: https://codecov.io/gh/quantumghent/PEPSKit.jl/branch/master/graph/badge.svg
-[codecov-url]: https://codecov.io/gh/quantumghent/PEPSKit.jl
+[codecov-img]: https://codecov.io/gh/QuantumKitHub/PEPSKit.jl/graph/badge.svg?token=1OBDY03SUP
+[codecov-url]: https://codecov.io/gh/QuantumKitHub/PEPSKit.jl
 
-[ci-url]: https://github.com/quantumghent/PEPSKit.jl/workflows/CI/badge.svg
+[ci-url]: https://github.com/QuantumKitHub/PEPSKit.jl/workflows/CI/badge.svg
 
 **Tools for working with projected entangled-pair states**
 

docs/make.jl

@@ -25,4 +25,4 @@ makedocs(;
     ],
 )
 
-deploydocs(; repo="https://github.com/quantumghent/PEPSKit.jl.git")
+deploydocs(; repo="https://github.com/QuantumKitHub/PEPSKit.jl.git")

docs/src/examples/index.md

@@ -1 +1 @@
-For now, refer to the [examples folder](https://github.com/quantumghent/PEPSKit.jl/tree/master/examples) on GitHub.
+For now, refer to the [examples folder](https://github.com/QuantumKitHub/PEPSKit.jl/tree/master/examples) on GitHub.

src/environments/ctmrgenv.jl

@@ -176,7 +176,7 @@ VI.scale!!(env₁::CTMRGEnv, env₂::CTMRGEnv, α::Number) = scale!(env₁, env
 function VI.add(env₁::CTMRGEnv, env₂::CTMRGEnv, α::Number, β::Number)
     _add(x, y) = add(x, y, α, β)
     return CTMRGEnv(
-        map(_add, env₁.corners, env₂.corners), map(_add, env₁.corners, env₂.corners)
+        map(_add, env₁.corners, env₂.corners), map(_add, env₁.edges, env₂.edges)
     )
 end
 function VI.add!(env₁::CTMRGEnv, env₂::CTMRGEnv, α::Number, β::Number)

src/operators/localoperator.jl

@@ -47,7 +47,7 @@ operator_env
 
 function operator_env(peps::InfinitePEPS, env::CTMRGEnv, ::OnSite)
     return map(Iterators.product(axes(env.corners, 2), axes(env.corners, 3))) do (r, c)
-        @tensor ρ[-1; -2] :=
+        @tensor opt = true ρ[-1; -2] :=
             env.corners[NORTHWEST, r, c][1; 2] *
             env.edges[NORTH, r, c][2 3 4; 5] *
             env.corners[NORTHEAST, r, c][5; 6] *
@@ -64,7 +64,7 @@ end
 function operator_env(peps::InfinitePEPS, env::CTMRGEnv, ::NearestNeighbor)
     return map(Iterators.product(axes(env.corners, 2), axes(env.corners, 3))) do (r, c)
         cnext = _next(c, size(peps, 2))
-        @tensor ρ[-11 -20; -12 -18] :=
+        @tensor opt = true ρ[-12 -18; -11 -20] :=
             env.corners[NORTHWEST, r, c][1; 3] *
             env.edges[NORTH, r, c][3 5 8; 13] *
             env.edges[NORTH, r, cnext][13 16 22; 23] *
@@ -89,22 +89,95 @@ Evaluate the expectation value of any `NLocalOperator` on each unit-cell entry
 of `peps` and `env`.
 """ MPSKit.expectation_value(::InfinitePEPS, ::Any, ::NLocalOperator)
 
+# Optimal contraction order is obtained by manually trying out some space sizes and using costcheck = warn
+# in principle, we would like to use opt = true, but this does not give optimal results without also supplying costs
+# However, due to a bug in tensoroperations this is currently not possible with integer labels.
+# Thus, this is a workaround until the bug is fixed. (otherwise we'd need to rewrite all the labels to symbols...)
+
 # 1-site operator expectation values on unit cell
-function MPSKit.expectation_value(peps::InfinitePEPS, env, O::NLocalOperator{OnSite})
-    return map(operator_env(peps, env, OnSite())) do ρ
-        o = @tensor ρ[-1; -2] * O.op[-1; -2]
-        n = @tensor ρ[-1; -1]
+function MPSKit.expectation_value(
+    peps::InfinitePEPS, env::CTMRGEnv, O::NLocalOperator{OnSite}
+)
+    return map(Iterators.product(axes(env.corners, 2), axes(env.corners, 3))) do (r, c)
+        o = @tensor order = (6, 2, 5, 10, 14, 13, 11, 15, 7, 9, 1, 3, 4, 8, 12, 16, 18, 17) begin
+            env.corners[NORTHWEST, r, c][1; 2] *
+            env.edges[NORTH, r, c][2 3 4; 5] *
+            env.corners[NORTHEAST, r, c][5; 6] *
+            env.edges[EAST, r, c][6 7 8; 9] *
+            env.corners[SOUTHEAST, r, c][9; 10] *
+            env.edges[SOUTH, r, c][10 11 12; 13] *
+            env.corners[SOUTHWEST, r, c][13; 14] *
+            env.edges[WEST, r, c][14 15 16; 1] *
+            peps[r, c][17; 3 7 11 15] *
+            conj(peps[r, c][18; 4 8 12 16]) *
+            O.op[18; 17]
+        end
+        n = @tensor order = (9, 13, 10, 5, 1, 2, 4, 16, 6, 8, 14, 12, 17, 3, 7, 11, 15) begin
+            env.corners[NORTHWEST, r, c][1; 2] *
+            env.edges[NORTH, r, c][2 3 4; 5] *
+            env.corners[NORTHEAST, r, c][5; 6] *
+            env.edges[EAST, r, c][6 7 8; 9] *
+            env.corners[SOUTHEAST, r, c][9; 10] *
+            env.edges[SOUTH, r, c][10 11 12; 13] *
+            env.corners[SOUTHWEST, r, c][13; 14] *
+            env.edges[WEST, r, c][14 15 16; 1] *
+            peps[r, c][17; 3 7 11 15] *
+            conj(peps[r, c][17; 4 8 12 16])
+        end
         o / n
     end
 end
 
-function MPSKit.expectation_value(peps::InfinitePEPS, env, O::NLocalOperator{NearestNeighbor})
-    return map(operator_env(peps, env, NearestNeighbor())) do ρ
-        o = @tensor ρ[1 2; 3 4] * O.op[1 2; 3 4]
-        n = @tensor ρ[1 2; 1 2]
+#! format: off
+function MPSKit.expectation_value(
+    peps::InfinitePEPS, env, O::NLocalOperator{NearestNeighbor}
+)
+    return map(Iterators.product(axes(env.corners, 2), axes(env.corners, 3))) do (r, c)
+        cnext = _next(c, size(peps, 2))
+        o = @tensor order = (
+            28, 24, 23, 16, 25, 22, 26, 27, 17, 21, 4, 1, 3, 5, 7, 8, 9, 2, 6, 10, 14, 19,
+            15, 13, 31, 32, 29, 30,
+        ) begin # physical spaces
+            env.corners[NORTHWEST, r, c][1; 3] *
+            env.edges[NORTH, r, c][3 5 8; 13] *
+            env.edges[NORTH, r, cnext][13 16 22; 23] *
+            env.corners[NORTHEAST, r, cnext][23; 24] *
+            env.edges[EAST, r, cnext][24 25 26; 27] *
+            env.corners[SOUTHEAST, r, cnext][27; 28] *
+            env.edges[SOUTH, r, cnext][28 17 21; 14] *
+            env.edges[SOUTH, r, c][14 6 10; 4] *
+            env.corners[SOUTHWEST, r, c][4; 2] *
+            env.edges[WEST, r, c][2 7 9; 1] *
+            peps[r, c][29; 5 15 6 7] *
+            conj(peps[r, c][31; 8 19 10 9]) *
+            peps[r, cnext][30; 16 25 17 15] *
+            conj(peps[r, cnext][32; 22 26 21 19]) *
+            O.op[31 32; 29 30]
+        end
+
+        n = @tensor order = (
+            2, 3, 1, 5, 7, 28, 24, 23, 16, 25, 30, 22, 26, 27, 17, 21, 14, 15, 6, 4, 13, 29,
+            8, 19, 10, 9,
+        ) begin
+            env.corners[NORTHWEST, r, c][1; 3] *
+            env.edges[NORTH, r, c][3 5 8; 13] *
+            env.edges[NORTH, r, cnext][13 16 22; 23] *
+            env.corners[NORTHEAST, r, cnext][23; 24] *
+            env.edges[EAST, r, cnext][24 25 26; 27] *
+            env.corners[SOUTHEAST, r, cnext][27; 28] *
+            env.edges[SOUTH, r, cnext][28 17 21; 14] *
+            env.edges[SOUTH, r, c][14 6 10; 4] *
+            env.corners[SOUTHWEST, r, c][4; 2] *
+            env.edges[WEST, r, c][2 7 9; 1] *
+            peps[r, c][29; 5 15 6 7] *
+            conj(peps[r, c][29; 8 19 10 9]) *
+            peps[r, cnext][30; 16 25 17 15] *
+            conj(peps[r, cnext][30; 22 26 21 19])
+        end
         o / n
     end
 end
+#! format: on
 
 """
     costfun(peps::InfinitePEPS, env, op::NLocalOperator{NearestNeighbor})