Merge branch 'master' into compathelper/new_version/2024-07-16-01-03-…

…33-194-02569453628

.github/workflows/FormatCheck.yml

@@ -1,47 +1,14 @@
-name: FormatCheck
+name: "Format Check"
 
 on:
   push:
     branches:
       - 'main'
       - 'master'
-      - 'release-'
     tags: '*'
   pull_request:
 
 jobs:
-  build:
-    runs-on: ${{ matrix.os }}
-    strategy:
-      matrix:
-        version:
-          - '1' # automatically expands to the latest stable 1.x release of Julia
-        os:
-          - ubuntu-latest
-        arch:
-          - x64
-    steps:
-      - uses: julia-actions/setup-julia@latest
-        with:
-          version: ${{ matrix.version }}
-          arch: ${{ matrix.arch }}
-
-      - uses: actions/checkout@v4
-      - name: Install JuliaFormatter and format
-        # This will use the latest version by default but you can set the version like so:
-        #
-        # julia  -e 'using Pkg; Pkg.add(PackageSpec(name="JuliaFormatter", version="0.13.0"))'
-        run: |
-          julia  -e 'using Pkg; Pkg.add(PackageSpec(name="JuliaFormatter"))'
-          julia  -e 'using JuliaFormatter; format(".", verbose=true)'
-      - name: Format check
-        run: |
-          julia -e '
-          out = Cmd(`git diff --name-only`) |> read |> String
-          if out == ""
-              exit(0)
-          else
-              @error "Some files have not been formatted !!!"
-              write(stdout, out)
-              exit(1)
-          end'
+  format-check:
+    name: "Format Check"
+    uses: "QuantumKitHub/.github/.github/workflows/formatcheck.yml@main"

.github/workflows/Tests.yml

@@ -0,0 +1,44 @@
+name: Tests
+on:
+  push:
+    branches:
+      - 'master'
+      - 'main'
+      - 'release-'
+    tags: '*'
+    paths-ignore:
+      - 'docs/**'
+  pull_request:
+  workflow_dispatch:
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.ref }}
+  # Cancel intermediate builds: only if it is a pull request build.
+  cancel-in-progress: ${{ startsWith(github.ref, 'refs/pull/') }}
+
+jobs:
+  tests:
+    name: "Tests"
+    strategy:
+      fail-fast: false
+      matrix:
+        version:
+          - 'lts' # minimal supported version
+          - '1' # latest released Julia version
+        group:
+          - ctmrg
+          - boundarymps
+          - examples
+          - utility
+        os:
+          - ubuntu-latest
+          - macOS-latest
+          - windows-latest
+    uses: "QuantumKitHub/QuantumKitHubActions/.github/workflows/Tests.yml@main"
+    with:
+      group: "${{ matrix.group }}"
+      julia-version: "${{ matrix.version }}"
+      os: "${{ matrix.os }}"
+    secrets:
+      CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
+

.gitignore

@@ -1,4 +1,5 @@
 docs/build
 Manifest.toml
 examples/.ipynb_checkpoints
-.vscode/
+.vscode/
+.DS_Store

CITATION.cff

@@ -0,0 +1,18 @@
+cff-version: 1.2.0
+message: "If you use this software, please cite it as below."
+authors:
+  - family-names: Brehmer
+    given-names: Paul
+    orcid: https://orcid.org/0009-0007-9953-2929
+  - family-names: "Burgelman"
+    given-names: "Lander"
+    orcid: "https://orcid.org/0000-0003-1724-5330"
+  - family-names: "Devos"
+    given-names: "Lukas"
+    orcid: "https://orcid.org/0000-0002-0256-4200"
+title: "PEPSKit"
+version: 0.2.2
+identifiers:
+  - type: doi
+    value: 10.5281/zenodo.13938737
+date-released: 2021-10-16

Project.toml

@@ -1,16 +1,19 @@
 name = "PEPSKit"
 uuid = "52969e89-939e-4361-9b68-9bc7cde4bdeb"
-authors = ["Maarten Vandamme", "Paul Brehmer", "Lander Burgelman", "Rui-Zhen Huang", "Daan Maertens", "Lukas Devos <[email protected]"]
-version = "0.1.0"
+authors = ["Paul Brehmer", "Lander Burgelman", "Lukas Devos <[email protected]>"]
+version = "0.3.0"
 
 [deps]
 Accessors = "7d9f7c33-5ae7-4f3b-8dc6-eff91059b697"
 ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
 Compat = "34da2185-b29b-5c13-b0c7-acf172513d20"
+FiniteDifferences = "26cc04aa-876d-5657-8c51-4c34ba976000"
 KrylovKit = "0b1a1467-8014-51b9-945f-bf0ae24f4b77"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
 LoggingExtras = "e6f89c97-d47a-5376-807f-9c37f3926c36"
 MPSKit = "bb1c41ca-d63c-52ed-829e-0820dda26502"
+MPSKitModels = "ca635005-6f8c-4cd1-b51d-8491250ef2ab"
+OhMyThreads = "67456a42-1dca-4109-a031-0a68de7e3ad5"
 OptimKit = "77e91f04-9b3b-57a6-a776-40b61faaebe0"
 Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7"
 Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
@@ -24,24 +27,30 @@ Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 Accessors = "0.1"
 ChainRulesCore = "1.0"
 Compat = "3.46, 4.2"
+FiniteDifferences = "0.12"
 KrylovKit = "0.8"
 LinearAlgebra = "1"
+LoggingExtras = "1"
 MPSKit = "0.11"
+MPSKitModels = "0.3.5"
+OhMyThreads = "0.7"
 OptimKit = "0.3"
 Printf = "1"
+QuadGK = "2.11.1"
 Random = "1"
 Statistics = "1"
 TensorKit = "0.12.5"
-TensorOperations = "4, 5"
-VectorInterface = "0.4"
+TensorOperations = "5"
+VectorInterface = "0.4, 0.5"
 Zygote = "0.6"
-julia = "1.9"
+julia = "1.10"
 
 [extras]
 ChainRulesTestUtils = "cdddcdb0-9152-4a09-a978-84456f9df70a"
 FiniteDifferences = "26cc04aa-876d-5657-8c51-4c34ba976000"
+QuadGK = "1fd47b50-473d-5c70-9696-f719f8f3bcdc"
 SafeTestsets = "1bc83da4-3b8d-516f-aca4-4fe02f6d838f"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
-test = ["Test", "SafeTestsets", "ChainRulesTestUtils", "FiniteDifferences"]
+test = ["Test", "SafeTestsets", "ChainRulesTestUtils", "FiniteDifferences", "QuadGK"]

README.md

@@ -5,7 +5,7 @@
 
 # PEPSKit.jl
 
-[![docs][docs-dev-img]][docs-dev-url] ![CI][ci-url] [![codecov][codecov-img]][codecov-url]
+[![docs][docs-dev-img]][docs-dev-url] ![CI][ci-url] [![codecov][codecov-img]][codecov-url] [![DOI][doi-img]][doi-url]
 
 [docs-dev-img]: https://img.shields.io/badge/docs-dev-blue.svg
 [docs-dev-url]: https://QuantumKitHub.github.io/PEPSKit.jl/dev/
@@ -15,6 +15,9 @@
 
 [ci-url]: https://github.com/QuantumKitHub/PEPSKit.jl/workflows/CI/badge.svg
 
+[doi-url]: https://doi.org/10.5281/zenodo.13938736
+[doi-img]: https://zenodo.org/badge/DOI/10.5281/zenodo.13938737.svg
+
 **Tools for working with projected entangled-pair states**
 
 It contracts, it optimizes, it may break.
@@ -36,18 +39,17 @@ For example, in order to obtain the groundstate of the 2D Heisenberg model, we c
 using TensorKit, PEPSKit, KrylovKit, OptimKit
 
 # constructing the Hamiltonian:
-H = square_lattice_heisenberg(; Jx=-1, Jy=1, Jz=-1) # sublattice rotation to obtain single-site unit cell
+H = heisenberg_XYZ(InfiniteSquare(); Jx=-1, Jy=1, Jz=-1) # sublattice rotation to obtain single-site unit cell
 
 # configuring the parameters
 D = 2
 chi = 20
-ctm_alg = CTMRG(; tol=1e-10, miniter=4, maxiter=100, verbosity=1, trscheme=truncdim(chi))
+ctm_alg = SimultaneousCTMRG(; tol=1e-10, trscheme=truncdim(chi))
 opt_alg = PEPSOptimize(;
     boundary_alg=ctm_alg,
     optimizer=LBFGS(4; maxiter=100, gradtol=1e-4, verbosity=2),
-    gradient_alg=GMRES(; tol=1e-6, maxiter=100),
+    gradient_alg=LinSolver(),
     reuse_env=true,
-    verbosity=2,
 )
 
 # ground state search

docs/src/index.md

@@ -21,18 +21,17 @@ For example, in order to obtain the groundstate of the 2D Heisenberg model, we c
 using TensorKit, PEPSKit, KrylovKit, OptimKit
 
 # constructing the Hamiltonian:
-H = square_lattice_heisenberg(; Jx=-1, Jy=1, Jz=-1) # sublattice rotation to obtain single-site unit cell
+H = heisenberg_XYZ(InfiniteSquare(); Jx=-1, Jy=1, Jz=-1) # sublattice rotation to obtain single-site unit cell
 
 # configuring the parameters
 D = 2
 chi = 20
-ctm_alg = CTMRG(; tol=1e-10, miniter=4, maxiter=100, verbosity=1, trscheme=truncdim(chi))
+ctm_alg = SimultaneousCTMRG(; tol=1e-10, trscheme=truncdim(chi))
 opt_alg = PEPSOptimize(;
     boundary_alg=ctm_alg,
     optimizer=LBFGS(4; maxiter=100, gradtol=1e-4, verbosity=2),
-    gradient_alg=GMRES(; tol=1e-6, maxiter=100),
+    gradient_alg=LinSolver(),
     reuse_env=true,
-    verbosity=2,
 )
 
 # ground state search

examples/boundary_mps.jl

@@ -32,7 +32,9 @@ mps, envs, ϵ = leading_boundary(mps, T, VUMPS())
 N = abs(prod(expectation_value(mps, T)))
 
 # This can be compared to the result obtained using the CTMRG algorithm
-ctm = leading_boundary(peps, CTMRG(; verbosity=1), CTMRGEnv(peps, ComplexSpace(20)))
+ctm = leading_boundary(
+    peps, SimultaneousCTMRG(; verbosity=1), CTMRGEnv(peps, ComplexSpace(20))
+)
 N´ = abs(norm(peps, ctm))
 
 @show abs(N - N´) / N
@@ -53,7 +55,9 @@ mps2 = PEPSKit.initializeMPS(T2, fill(ComplexSpace(20), 2, 2))
 mps2, envs2, ϵ = leading_boundary(mps2, T2, VUMPS())
 N2 = abs(prod(expectation_value(mps2, T2)))
 
-ctm2 = leading_boundary(peps2, CTMRG(; verbosity=1), CTMRGEnv(peps2, ComplexSpace(20)))
+ctm2 = leading_boundary(
+    peps2, SimultaneousCTMRG(; verbosity=1), CTMRGEnv(peps2, ComplexSpace(20))
+)
 N2´ = abs(norm(peps2, ctm2))
 
 @show abs(N2 - N2´) / N2

examples/heisenberg.jl

@@ -6,18 +6,17 @@ using PEPSKit, KrylovKit
 # We use the parameters (J₁, J₂, J₃) = (-1, 1, -1) by default to capture
 # the ground state in a single-site unit cell. This can be seen from
 # sublattice rotating H from parameters (1, 1, 1) to (-1, 1, -1).
-H = square_lattice_heisenberg(; Jx=-1, Jy=1, Jz=-1)
+H = heisenberg_XYZ(InfiniteSquare(); Jx=-1, Jy=1, Jz=-1)
 
 # Parameters
 χbond = 2
 χenv = 20
-ctm_alg = CTMRG(; tol=1e-10, miniter=4, maxiter=100, verbosity=1, trscheme=truncdim(χenv))
+ctm_alg = SimultaneousCTMRG(; tol=1e-10, verbosity=2)
 opt_alg = PEPSOptimize(;
     boundary_alg=ctm_alg,
     optimizer=LBFGS(4; maxiter=100, gradtol=1e-4, verbosity=2),
-    gradient_alg=GMRES(; tol=1e-6, maxiter=100),
+    gradient_alg=LinSolver(; solver=GMRES(; tol=1e-6, maxiter=100)),
     reuse_env=true,
-    verbosity=2,
 )
 
 # Ground state search