├── .codecov.yml ├── .github ├── dco.yml └── workflows │ ├── build.yml │ ├── codeql.yml │ ├── docs.yml │ └── wheel.yml ├── .gitignore ├── .readthedocs.yaml ├── CMakeLists.txt ├── CONTRIBUTING.md ├── COPYING ├── COPYING.LESSER ├── README.md ├── app ├── CMakeLists.txt ├── argument.f90 ├── cli.f90 ├── driver.f90 ├── example.xyz ├── help.f90 ├── main.f90 ├── meson.build └── toml.f90 ├── assets ├── ci │ ├── build-env.yaml │ ├── python-env.yaml │ ├── setup-intel.sh │ └── wheel-req.txt └── parameters.toml ├── config ├── CMakeLists.txt ├── cmake │ ├── Findmctc-lib.cmake │ ├── Findmstore.cmake │ ├── Findtoml-f.cmake │ └── s-dftd3-utils.cmake ├── install-mod.py ├── meson.build ├── template.cmake └── template.pc ├── doc ├── _static │ └── references.bib ├── api │ ├── ase.rst │ ├── c.rst │ ├── fortran.rst │ ├── index.rst │ ├── pyscf.rst │ ├── python.rst │ └── qcschema.rst ├── comparison.rst ├── conf.py ├── guide │ ├── citing.rst │ ├── index.rst │ ├── minimal-example.rst │ └── minimal-example │ │ ├── energy.c │ │ ├── energy.f90 │ │ └── energy.py ├── index.rst ├── installation.rst ├── requirements.txt └── tutorial │ ├── first-steps-cli.rst │ ├── first-steps-fortran.rst │ ├── first-steps-fortran │ ├── app │ │ └── main.f90 │ ├── fpm.toml │ └── src │ │ └── scan.f90 │ └── index.rst ├── docs.md ├── fpm.toml ├── include ├── dftd3.h └── s-dftd3.h ├── man └── s-dftd3.1.adoc ├── meson.build ├── meson_options.txt ├── python ├── .gitignore ├── COPYING ├── COPYING.LESSER ├── README.rst ├── dftd3 │ ├── __init__.py │ ├── ase.py │ ├── interface.py │ ├── library.py │ ├── meson.build │ ├── parameters.py │ ├── py.typed │ ├── pyscf.py │ ├── qcschema.py │ ├── test_ase.py │ ├── test_interface.py │ ├── test_library.py │ ├── test_parameters.py │ ├── test_pyscf.py │ └── test_qcschema.py ├── ffibuilder.py ├── include │ └── _dftd3.h ├── meson.build ├── meson_options.txt ├── mesonpep517.toml ├── setup.cfg └── setup.py ├── src ├── CMakeLists.txt ├── dftd3.f90 ├── dftd3 │ ├── CMakeLists.txt │ ├── api.f90 │ ├── citation.f90 │ ├── cutoff.f90 │ ├── damping.f90 │ ├── damping │ │ ├── CMakeLists.txt │ │ ├── atm.f90 │ │ ├── meson.build │ │ ├── mzero.f90 │ │ ├── optimizedpower.f90 │ │ ├── rational.f90 │ │ └── zero.f90 │ ├── data.f90 │ ├── data │ │ ├── CMakeLists.txt │ │ ├── meson.build │ │ ├── r4r2.f90 │ │ └── vdwrad.f90 │ ├── disp.f90 │ ├── gcp.f90 │ ├── gcp │ │ ├── CMakeLists.txt │ │ ├── meson.build │ │ └── param.f90 │ ├── meson.build │ ├── model.f90 │ ├── ncoord.f90 │ ├── output.f90 │ ├── param.f90 │ ├── reference.f90 │ ├── utils.f90 │ └── version.f90 └── meson.build ├── subprojects ├── .gitignore ├── mctc-lib.wrap ├── mstore.wrap └── toml-f.wrap └── test ├── CMakeLists.txt ├── api ├── api-test.c └── meson.build ├── meson.build ├── unit ├── CMakeLists.txt ├── main.f90 ├── meson.build ├── test_dftd3.f90 ├── test_gcp.f90 ├── test_model.f90 ├── test_pairwise.f90 ├── test_param.f90 ├── test_periodic.f90 └── test_regression.f90 └── validation ├── 01-energy-d3-bj.json ├── 01-energy-d3-bj.resp ├── 01-tyr-xab.xyz ├── 02-energy-d3-zero.json ├── 02-energy-d3-zero.resp ├── 02-ser-xad.gen ├── 03-energy-d3-bjm.json ├── 03-energy-d3-bjm.resp ├── 03-met-xag.coord ├── 04-energy-d3-zerom.json ├── 04-energy-d3-zerom.resp ├── 04-val-xad.mol ├── 05-cys-xag.sdf ├── 05-energy-d3-op.json ├── 05-energy-d3-op.resp ├── 06-229.xyz ├── 06-gradient-d3-bj.json ├── 06-gradient-d3-bj.resp ├── 07-bih3-nh3.tmol ├── 07-gradient-d3-zero.json ├── 07-gradient-d3-zero.resp ├── 08-gradient-d3-bjm.json ├── 08-gradient-d3-bjm.resp ├── 08-teh2-hbr.mol ├── 09-0a.pdb ├── 09-gradient-d3-zerom.json ├── 09-gradient-d3-zerom.resp ├── 10-but14diol.log ├── 10-gradient-d3-op.json ├── 10-gradient-d3-op.resp ├── 11-cf3br-benzene.xyz ├── 11-pairwise-d3-bj.json ├── 11-pairwise-d3-bj.resp ├── 12-butane.gen ├── 12-pairwise-d3-zero.json ├── 12-pairwise-d3-zero.resp ├── 13-c60.coord ├── 13-pairwise-d3-bjm.json ├── 13-pairwise-d3-bjm.resp ├── 14-anthracene2.xyz ├── 14-pairwise-d3-zerom.json ├── 14-pairwise-d3-zerom.resp ├── 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