├── .github └── workflows │ ├── ci.yml │ └── release.yml ├── .gitignore ├── LICENSE ├── MANIFEST.in ├── README.md ├── examples └── pyscf │ ├── 01-gks.py │ ├── 02-dks.py │ ├── 03-x2c.py │ └── 04-xc_wrapper.py ├── mcfun ├── LebedevGrid.py ├── __init__.py ├── eval_xc.py └── tests │ └── pre-test.txt ├── setup.py └── tests └── test_eval_xc.py /.github/workflows/ci.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/.github/workflows/ci.yml -------------------------------------------------------------------------------- /.github/workflows/release.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/.github/workflows/release.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/LICENSE -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/MANIFEST.in -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/README.md -------------------------------------------------------------------------------- /examples/pyscf/01-gks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/examples/pyscf/01-gks.py -------------------------------------------------------------------------------- /examples/pyscf/02-dks.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/examples/pyscf/02-dks.py -------------------------------------------------------------------------------- /examples/pyscf/03-x2c.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/examples/pyscf/03-x2c.py -------------------------------------------------------------------------------- /examples/pyscf/04-xc_wrapper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/examples/pyscf/04-xc_wrapper.py -------------------------------------------------------------------------------- /mcfun/LebedevGrid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/mcfun/LebedevGrid.py -------------------------------------------------------------------------------- /mcfun/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/mcfun/__init__.py -------------------------------------------------------------------------------- /mcfun/eval_xc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/mcfun/eval_xc.py -------------------------------------------------------------------------------- /mcfun/tests/pre-test.txt: -------------------------------------------------------------------------------- 1 | Pre-tests for uploading. 2 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/setup.py -------------------------------------------------------------------------------- /tests/test_eval_xc.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/Multi-collinear/MCfun/HEAD/tests/test_eval_xc.py --------------------------------------------------------------------------------