Init

.gitignore

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+# Mac
+.DS_Store
+
+# Profile results
+*.lprof
+examples/iPEPS/test_*.py
+mprofile*.dat
+
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+
+# C extensions
+*.so
+*.dylib
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+pip-wheel-metadata/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+.python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+adpepsenv/
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/

LICENSE

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+MIT License
+
+Copyright (c) 2021 b1592
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

README.md

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+# TODO
+
+- General code cleanup
+- Observables (`adpeps/ipeps/observables.py` not used)
+- Rewrite `run_ipeps_gs.py` Objective class
+- Fix the numerous evaluation methods in `ipeps.py`
+- Documentation
+
+
+# AD-PEPS
+
+Basic implementation of iPEPS ground-state and excited-state optimization using automatic differentiation.
+
+The package contains three main parts:
+
+- The core iPEPS and CTM code, contained in `adpeps/ipeps`
+- Executable scripts that run the simulations in `adpeps/simulation`
+- Helper classes and functions, with custom contraction and other operations in `adpeps/tensor` and general utilities in `adpeps/utils`
+
+## Installation
+
+Download this repository
+
+```
+git clone https://github.com/b1592/ad-peps.git
+```
+
+Install the package using `pip`
+
+```
+cd ad-peps
+pip install -e .
+```
+
+## Usage
+
+As a general starting point for simulations the package can be executed as
+
+```
+python -m adpeps <options>
+```
+
+### Ground states
+
+For ground states, the package can be used with the `gs` option:
+
+```
+python -m adpeps gs <config_file>
+```
+
+For each simulation, a configuration file in `yaml` format should be supplied that contains all relevant settings.
+An example can be found in `examples/heis_D2.yaml`, with a description of each setting.
+
+### Excited states
+
+For excitations, the option to be used is `exci`:
+
+```
+python -m adpeps exci <config_file> <arguments>
+```
+
+In order to prepare for a simulation, first a ground-state simulation should be performed.
+After this, a base file for the excited-state simulation can be created with the `-i` argument:
+
+```
+python -m adpeps exci <config_file> -i
+```
+
+This will converge the ground-state boundary tensors, normalize the ground state tensors, shift the Hamiltonian by the ground-state energy and finally compute a basis of vectors that are orthogonal to the ground state.
+
+Once this is completed, the full simulation can be performed, which computes the full effective energy and norm matrices, by supplying the 'momentum index'.
+This index corresponds to a certain path through momentum space, controlled by the `momentum_path` option in the configuration file.
+For example, the first point in the `Bril1`, which is at `(pi,0)`, can be computed by running
+
+```
+python -m adpeps exci <config_file> -p 1
+```
+
+After the simulations are done, the results can be evaluated with the `-e` argument:
+
+```
+python -m adpeps exci <config_file> -e
+```

adpeps/__init__.py

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+import os
+from pathlib import Path
+
+from ._version import get_versions
+__version__ = get_versions()['version']
+del get_versions
+
+ROOT_DIR = os.path.dirname(os.path.abspath(__file__))
+PROJECT_ROOT_DIR = Path(ROOT_DIR).parent

adpeps/__main__.py

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+"""
+Main runner
+"""
+
+import argparse
+from .simulation import run_ipeps_gs, run_ipeps_exci
+
+from jax.config import config
+config.update("jax_enable_x64", True)
+
+import adpeps
+from adpeps.utils import io
+
+"""
+    Main executable module for iPEPS simulations
+    
+    Select one of two modes:
+        > python3 -m adpeps gs <config_file>
+        > python3 -m adpeps exci <config_file> -p <momentum_ix>
+
+    Where <config_file> corresponds to a .yaml configuration file
+
+    The following environment variables can be set for the locations 
+    of configuration and output files:
+        - CONFIGDIR: base folder where the simulations look for configuration 
+                files
+        - DATADIR: base folder where output data is saved
+
+    The naming conventions for both modes are defined in utils.io as follows:
+        - Ground states: <DATADIR>/<out_prefix>_<model>_D<D>_X<chi>.npz
+        - Excited states: <DATADIR>/<out_prefix>_<model>_D<D>_X<chi>/<p_ix>_<px>_<py>.npz
+"""
+
+def get_parser():
+    # create the top-level parser
+    parser = argparse.ArgumentParser()
+    parser.add_argument('-v', '--version', dest='version',
+                        action='store_true',
+                        help='Show version')
+
+    subparsers = parser.add_subparsers(help='Simulation mode', dest='sim_mode')
+
+    # Ground-state parser
+    parser_gs = subparsers.add_parser('gs', help='Ground-state simulation')
+    parser_gs.add_argument('config_file', type=str,
+                help='Configuration (.yml) file for the simulation options')
+
+    # Excited-state parser
+    parser_exci = subparsers.add_parser('exci', help='Excited-state simulation')
+    parser_exci.add_argument('config_file', type=str,
+                        help='config file of excited-state simulation')
+    parser_exci.add_argument('-p', '--p_ix', dest='momentum_ix',
+                        default=0, type=int,
+                        help='momentum index')
+    parser_exci.add_argument('-e', '--eval', dest='evaluate',
+                        action='store_true',
+                        help='Prepare excitation base')
+    parser_exci.add_argument('-i', '--init', dest='init',
+                        action='store_true',
+                        help='Prepare excitation base')
+    return parser
+
+if __name__ == '__main__':
+    parser = get_parser()
+    args = parser.parse_args()
+    print(args)
+
+    if args.version:
+        print('Adpeps version:')
+        print(adpeps.__version__)
+
+    elif args.sim_mode == 'gs':
+        print('Running ground-state sim')
+        args.config_file = io.localize_config_file(args.config_file)
+        run_ipeps_gs.run(args.config_file)
+
+    elif args.sim_mode == 'exci':
+        print('Running excited-state sim')
+        print(args.config_file)
+        args.config_file = io.localize_config_file(args.config_file)
+        print(args.config_file)
+        if args.evaluate:
+            run_ipeps_exci.evaluate(args.config_file, args.momentum_ix-1)
+        elif args.init:
+            run_ipeps_exci.prepare(args.config_file)
+        else:
+            run_ipeps_exci.run(args.config_file, args.momentum_ix-1)