├── .flake8 ├── .github ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md └── workflows │ ├── build.sh │ ├── ci.yaml │ ├── codeql-analysis.yml │ ├── typestyle.yaml │ └── wheels.yaml ├── .gitignore ├── .gitmodules ├── .readthedocs.yml ├── LICENSE ├── MANIFEST.in ├── NOTICE ├── README.md ├── benchmark-pyscf ├── molecule_energy.py ├── molecule_hf_energy.py └── solid_energy.py ├── codecov.yml ├── docs ├── .gitignore ├── _static │ └── css │ │ ├── general.css │ │ └── math.css ├── api │ └── toc.json ├── conf.py ├── css │ ├── general.css │ └── math.css ├── data │ └── readme_icons │ │ ├── github.svg │ │ └── paper.svg ├── getstart │ ├── contribute.rst │ ├── installation.rst │ ├── tutes │ │ ├── alchem.rst │ │ ├── force.rst │ │ └── xcgrad.rst │ └── tutorials.rst ├── index.rst ├── make.bat ├── releasenotes │ ├── index.rst │ ├── v0.1.0.rst │ └── v0.2.0.rst └── requirements.txt ├── dqc ├── __init__.py ├── _version.py ├── api │ ├── .gitignore │ ├── __init__.py │ ├── getxc.py │ ├── loadbasis.py │ ├── parser.py │ └── properties.py ├── benchmarks │ └── time_forward.py ├── datasets │ └── lebedevquad │ │ ├── lebedev_003.txt │ │ ├── lebedev_005.txt │ │ ├── lebedev_007.txt │ │ ├── lebedev_009.txt │ │ ├── lebedev_011.txt │ │ ├── lebedev_013.txt │ │ ├── lebedev_015.txt │ │ ├── lebedev_017.txt │ │ ├── lebedev_019.txt │ │ ├── lebedev_021.txt │ │ ├── lebedev_023.txt │ │ ├── lebedev_025.txt │ │ ├── lebedev_027.txt │ │ ├── lebedev_029.txt │ │ ├── lebedev_031.txt │ │ ├── lebedev_035.txt │ │ ├── lebedev_041.txt │ │ ├── lebedev_047.txt │ │ ├── lebedev_053.txt │ │ ├── lebedev_059.txt │ │ ├── lebedev_065.txt │ │ ├── lebedev_071.txt │ │ ├── lebedev_077.txt │ │ ├── lebedev_083.txt │ │ ├── lebedev_089.txt │ │ ├── lebedev_095.txt │ │ ├── lebedev_101.txt │ │ ├── lebedev_107.txt │ │ ├── lebedev_113.txt │ │ ├── lebedev_119.txt │ │ ├── lebedev_125.txt │ │ └── lebedev_131.txt ├── df │ ├── __init__.py │ ├── base_df.py │ ├── dfmol.py │ └── dfpbc.py ├── grid │ ├── __init__.py │ ├── base_grid.py │ ├── factory.py │ ├── lebedev_grid.py │ ├── multiatoms_grid.py │ ├── radial_grid.py │ └── truncation_rules.py ├── hamilton │ ├── __init__.py │ ├── base_hamilton.py │ ├── hcgto.py │ ├── hcgto_pbc.py │ ├── intor │ │ ├── __init__.py │ │ ├── gtoeval.py │ │ ├── gtoft.py │ │ ├── lattice.py │ │ ├── lcintwrap.py │ │ ├── molintor.py │ │ ├── namemgr.py │ │ ├── pbcftintor.py │ │ ├── pbcintor.py │ │ ├── symmetry.py │ │ └── utils.py │ ├── orbconverter.py │ └── orbparams.py ├── qccalc │ ├── __init__.py │ ├── base_qccalc.py │ ├── hf.py │ ├── ks.py │ └── scf_qccalc.py ├── system │ ├── __init__.py │ ├── base_system.py │ ├── mol.py │ └── sol.py ├── test │ ├── __init__.py │ ├── api.py │ ├── benchmark.py │ ├── test_a_mem.py │ ├── test_grid.py │ ├── test_hamilton.py │ ├── test_hf.py │ ├── test_ks.py │ ├── test_libcint.py │ ├── test_properties.py │ ├── test_system.py │ ├── test_utils.py │ ├── test_xc.py │ └── utils.py ├── utils │ ├── __init__.py │ ├── cache.py │ ├── config.py │ ├── datastruct.py │ ├── mem.py │ ├── misc.py │ ├── pbc.py │ ├── periodictable.py │ ├── safeops.py │ ├── types.py │ └── units.py └── xc │ ├── __init__.py │ ├── base_xc.py │ ├── custom_xc.py │ ├── libxc.py │ └── libxc_wrapper.py ├── examples ├── 01-equil-pos.py ├── 02-optimizing-basis.py └── 03-alchemy-gradient.py ├── mypy.ini ├── notes.txt ├── readme_appgen.py ├── setup.py ├── test-requirements.txt └── todo.txt /.flake8: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/diffqc/dqc/HEAD/.flake8 -------------------------------------------------------------------------------- /.github/ISSUE_TEMPLATE/bug_report.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/diffqc/dqc/HEAD/.github/ISSUE_TEMPLATE/bug_report.md -------------------------------------------------------------------------------- /.github/ISSUE_TEMPLATE/feature_request.md: 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