├── .github └── workflows │ ├── codeql.yaml │ ├── macos-arm.yaml │ ├── macos-x86.yaml │ ├── release.yaml │ ├── ubuntu-nolibcint.yaml │ ├── ubuntu-pytorch-1.yaml │ ├── ubuntu.yaml │ └── windows.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .pylintrc ├── .readthedocs.yaml ├── .vscode └── settings.json ├── CITATION.bib ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── assets └── logo.png ├── bin └── dxtb ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── 01_quickstart │ ├── cli.rst │ ├── getting_started.rst │ └── installation.rst │ ├── 02_indepth │ ├── calculators.rst │ ├── calculators_background.rst │ ├── calculators_config.rst │ ├── calculators_config_labels.rst │ ├── calculators_types.rst │ ├── components.rst │ ├── components_classicals.rst │ ├── components_interactions.rst │ ├── components_new.rst │ ├── integrals.rst │ ├── integrals_drivers.rst │ ├── integrals_drivers_libcint.rst │ ├── integrals_drivers_pytorch.rst │ ├── integrals_types.rst │ ├── parametrizations.rst │ ├── parametrizations_base.rst │ ├── parametrizations_components.rst │ ├── parametrizations_predefined.rst │ └── wavefunction.rst │ ├── 03_for_developers │ ├── installation.rst │ ├── style.rst │ └── testing.rst │ ├── 04_help │ └── errors.rst │ ├── 05_about │ ├── license.rst │ ├── literature.rst │ └── related.rst │ ├── _static │ ├── custom.css │ ├── dxtb-favicon.png │ └── dxtb.png │ ├── _templates │ ├── class.rst │ └── module.rst │ ├── conf.py │ ├── index.rst │ └── modules.rst ├── environment.yaml ├── examples ├── batch-1.py ├── batch-2.py ├── forces.py ├── integrals.py ├── issues │ ├── 123 │ │ ├── coord │ │ └── run.py │ ├── 179 │ │ └── run.py │ ├── 183 │ │ ├── cleaned.py │ │ └── run.py │ ├── 187 │ │ └── run.py │ ├── 194 │ │ └── run.py │ ├── 206 │ │ ├── missing-reset.py │ │ └── run.py │ ├── 223 │ │ ├── coord1.xyz │ │ ├── coord1_small.xyz │ │ ├── coord2.xyz │ │ ├── coord2_small.xyz │ │ └── run.py │ └── README.md ├── limitation_xitorch.py ├── molecules │ ├── aconf20.xyz │ ├── capsaicin.xyz │ ├── h2o.coord │ ├── lih.xyz │ ├── nicotine.xyz │ ├── sh3.coord │ └── vancoh2.coord ├── optim │ └── param.py ├── profiling │ ├── batch-vs-seq-aconfl.py │ ├── batch-vs-seq-nicotine.py │ ├── dispersion.py │ ├── importing.py │ └── move-device.py ├── readme.py ├── run-all.sh └── vib.ipynb ├── pyproject.toml ├── setup.cfg ├── setup.py ├── src └── dxtb │ ├── __init__.py │ ├── __main__.py │ ├── __version__.py │ ├── _src │ ├── __init__.py │ ├── basis │ │ ├── __init__.py │ │ ├── bas.py │ │ ├── indexhelper.py │ │ ├── ortho.py │ │ ├── slater.py │ │ └── sto-ng │ │ │ ├── sto-1g.npy │ │ │ ├── sto-2g.npy │ │ │ ├── sto-3g.npy │ │ │ ├── sto-4g.npy │ │ │ ├── sto-5g.npy │ │ │ └── sto-6g.npy │ ├── calculators │ │ ├── __init__.py │ │ ├── base.py │ │ ├── config │ │ │ ├── __init__.py │ │ │ ├── cache.py │ │ │ ├── integral.py │ │ │ ├── main.py │ │ │ └── scf.py │ │ ├── gfn1.py │ │ ├── gfn2.py │ │ ├── properties │ │ │ ├── __init__.py │ │ │ ├── moments │ │ │ │ ├── __init__.py │ │ │ │ ├── dip.py │ │ │ │ └── quad.py │ │ │ └── vibration │ │ │ │ ├── __init__.py │ │ │ │ ├── analysis.py │ │ │ │ ├── ir.py │ │ │ │ ├── raman.py │ │ │ │ └── result.py │ │ ├── result.py │ │ └── types │ │ │ ├── __init__.py │ │ │ ├── abc.py │ │ │ ├── analytical.py │ │ │ ├── autograd.py │ │ │ ├── base.py │ │ │ ├── decorators.py │ │ │ ├── energy.py │ │ │ └── numerical.py │ ├── cli │ │ ├── __init__.py │ │ ├── argparser.py │ │ ├── driver.py │ │ └── entrypoint.py │ ├── components │ │ ├── __init__.py │ │ ├── base.py │ │ ├── classicals │ │ │ ├── __init__.py │ │ │ ├── base.py │ │ │ ├── dispersion │ │ │ │ ├── __init__.py │ │ │ │ ├── base.py │ │ │ │ ├── d3.py │ │ │ │ ├── d4.py │ │ │ │ └── factory.py │ │ │ ├── halogen │ │ │ │ ├── __init__.py │ │ │ │ ├── factory.py │ │ │ │ └── hal.py │ │ │ ├── list.py │ │ │ └── repulsion │ │ │ │ ├── __init__.py │ │ │ │ ├── base.py │ │ │ │ ├── factory.py │ │ │ │ └── rep.py │ │ ├── interactions │ │ │ ├── __init__.py │ │ │ ├── base.py │ │ │ ├── container.py │ │ │ ├── coulomb │ │ │ │ ├── __init__.py │ │ │ │ ├── average.py │ │ │ │ ├── multipole.py │ │ │ │ ├── secondorder.py │ │ │ │ └── thirdorder.py │ │ │ ├── dispersion │ │ │ │ ├── __init__.py │ │ │ │ └── d4sc.py │ │ │ ├── field │ │ │ │ ├── __init__.py │ │ │ │ ├── efield.py │ │ │ │ └── efieldgrad.py │ │ │ ├── list.py │ │ │ └── solvation │ │ │ │ ├── __init__.py │ │ │ │ ├── alpb.py │ │ │ │ └── born.py │ │ ├── list.py │ │ └── utils.py │ ├── constants │ │ ├── __init__.py │ │ ├── defaults.py │ │ ├── labels │ │ │ ├── __init__.py │ │ │ ├── dictkeys.py │ │ │ ├── integrals.py │ │ │ ├── method.py │ │ │ └── scf.py │ │ └── xtb.py │ ├── exlibs │ │ ├── README.md │ │ ├── __init__.py │ │ ├── available.py │ │ ├── libcint │ │ │ └── __init__.py │ │ ├── pyscf │ │ │ ├── __init__.py │ │ │ └── mol │ │ │ │ ├── __init__.py │ │ │ │ ├── base.py │ │ │ │ └── basis │ │ │ │ ├── gfn1 │ │ │ │ ├── 01.nwchem │ │ │ │ ├── 02.nwchem │ │ │ │ ├── 03.nwchem │ │ │ │ ├── 04.nwchem │ │ │ │ ├── 05.nwchem │ │ │ │ ├── 06.nwchem │ │ │ │ ├── 07.nwchem │ │ │ │ ├── 08.nwchem │ │ │ │ ├── 09.nwchem │ │ │ │ ├── 10.nwchem │ │ │ │ ├── 11.nwchem │ │ │ │ ├── 12.nwchem │ │ │ │ ├── 13.nwchem │ │ │ │ ├── 14.nwchem │ │ │ │ ├── 15.nwchem │ │ │ │ ├── 16.nwchem │ │ │ │ ├── 17.nwchem │ │ │ │ ├── 18.nwchem │ │ │ │ ├── 19.nwchem │ │ │ │ ├── 20.nwchem │ │ │ │ ├── 21.nwchem │ │ │ │ ├── 22.nwchem │ │ │ │ ├── 23.nwchem │ │ │ │ ├── 24.nwchem │ │ │ │ ├── 25.nwchem │ │ │ │ ├── 26.nwchem │ │ │ │ ├── 27.nwchem │ │ │ │ ├── 28.nwchem │ │ │ │ ├── 29.nwchem │ │ │ │ ├── 30.nwchem │ │ │ │ ├── 31.nwchem │ │ │ │ ├── 32.nwchem │ │ │ │ ├── 33.nwchem │ │ │ │ ├── 34.nwchem │ │ │ │ ├── 35.nwchem │ │ │ │ ├── 36.nwchem │ │ │ │ ├── 37.nwchem │ │ │ │ ├── 38.nwchem │ │ │ │ ├── 39.nwchem │ │ │ │ ├── 40.nwchem │ │ │ │ ├── 41.nwchem │ │ │ │ ├── 42.nwchem │ │ │ │ ├── 43.nwchem │ │ │ │ ├── 44.nwchem │ │ │ │ ├── 45.nwchem │ │ │ │ ├── 46.nwchem │ │ │ │ ├── 47.nwchem │ │ │ │ ├── 48.nwchem │ │ │ │ ├── 49.nwchem │ │ │ │ ├── 50.nwchem │ │ │ │ ├── 51.nwchem │ │ │ │ ├── 52.nwchem │ │ │ │ ├── 53.nwchem │ │ │ │ ├── 54.nwchem │ │ │ │ ├── 55.nwchem │ │ │ │ ├── 56.nwchem │ │ │ │ ├── 57.nwchem │ │ │ │ ├── 58.nwchem │ │ │ │ ├── 59.nwchem │ │ │ │ ├── 60.nwchem │ │ │ │ ├── 61.nwchem │ │ │ │ ├── 62.nwchem │ │ │ │ ├── 63.nwchem │ │ │ │ ├── 64.nwchem │ │ │ │ ├── 65.nwchem │ │ │ │ ├── 66.nwchem │ │ │ │ ├── 67.nwchem │ │ │ │ ├── 68.nwchem │ │ │ │ ├── 69.nwchem │ │ │ │ ├── 70.nwchem │ │ │ │ ├── 71.nwchem │ │ │ │ ├── 72.nwchem │ │ │ │ ├── 73.nwchem │ │ │ │ ├── 74.nwchem │ │ │ │ ├── 75.nwchem │ │ │ │ ├── 76.nwchem │ │ │ │ ├── 77.nwchem │ │ │ │ ├── 78.nwchem │ │ │ │ ├── 79.nwchem │ │ │ │ ├── 80.nwchem │ │ │ │ ├── 81.nwchem │ │ │ │ ├── 82.nwchem │ │ │ │ ├── 83.nwchem │ │ │ │ ├── 84.nwchem │ │ │ │ ├── 85.nwchem │ │ │ │ └── 86.nwchem │ │ │ │ └── gfn2 │ │ │ │ ├── 01.nwchem │ │ │ │ ├── 02.nwchem │ │ │ │ ├── 03.nwchem │ │ │ │ ├── 04.nwchem │ │ │ │ ├── 05.nwchem │ │ │ │ ├── 06.nwchem │ │ │ │ ├── 07.nwchem │ │ │ │ ├── 08.nwchem │ │ │ │ ├── 09.nwchem │ │ │ │ ├── 10.nwchem │ │ │ │ ├── 11.nwchem │ │ │ │ ├── 12.nwchem │ │ │ │ ├── 13.nwchem │ │ │ │ ├── 14.nwchem │ │ │ │ ├── 15.nwchem │ │ │ │ ├── 16.nwchem │ │ │ │ ├── 17.nwchem │ │ │ │ ├── 18.nwchem │ │ │ │ ├── 19.nwchem │ │ │ │ ├── 20.nwchem │ │ │ │ ├── 21.nwchem │ │ │ │ ├── 22.nwchem │ │ │ │ ├── 23.nwchem │ │ │ │ ├── 24.nwchem │ │ │ │ ├── 25.nwchem │ │ │ │ ├── 26.nwchem │ │ │ │ ├── 27.nwchem │ │ │ │ ├── 28.nwchem │ │ │ │ ├── 29.nwchem │ │ │ │ ├── 30.nwchem │ │ │ │ ├── 31.nwchem │ │ │ │ ├── 32.nwchem │ │ │ │ ├── 33.nwchem │ │ │ │ ├── 34.nwchem │ │ │ │ ├── 35.nwchem │ │ │ │ ├── 36.nwchem │ │ │ │ ├── 37.nwchem │ │ │ │ ├── 38.nwchem │ │ │ │ ├── 39.nwchem │ │ │ │ ├── 40.nwchem │ │ │ │ ├── 41.nwchem │ │ │ │ ├── 42.nwchem │ │ │ │ ├── 43.nwchem │ │ │ │ ├── 44.nwchem │ │ │ │ ├── 45.nwchem │ │ │ │ ├── 46.nwchem │ │ │ │ ├── 47.nwchem │ │ │ │ ├── 48.nwchem │ │ │ │ ├── 49.nwchem │ │ │ │ ├── 50.nwchem │ │ │ │ ├── 51.nwchem │ │ │ │ ├── 52.nwchem │ │ │ │ ├── 53.nwchem │ │ │ │ ├── 54.nwchem │ │ │ │ ├── 55.nwchem │ │ │ │ ├── 56.nwchem │ │ │ │ ├── 57.nwchem │ │ │ │ ├── 58.nwchem │ │ │ │ ├── 59.nwchem │ │ │ │ ├── 60.nwchem │ │ │ │ ├── 61.nwchem │ │ │ │ ├── 62.nwchem │ │ │ │ ├── 63.nwchem │ │ │ │ ├── 64.nwchem │ │ │ │ ├── 65.nwchem │ │ │ │ ├── 66.nwchem │ │ │ │ ├── 67.nwchem │ │ │ │ ├── 68.nwchem │ │ │ │ ├── 69.nwchem │ │ │ │ ├── 70.nwchem │ │ │ │ ├── 71.nwchem │ │ │ │ ├── 72.nwchem │ │ │ │ ├── 73.nwchem │ │ │ │ ├── 74.nwchem │ │ │ │ ├── 75.nwchem │ │ │ │ ├── 76.nwchem │ │ │ │ ├── 77.nwchem │ │ │ │ ├── 78.nwchem │ │ │ │ ├── 79.nwchem │ │ │ │ ├── 80.nwchem │ │ │ │ ├── 81.nwchem │ │ │ │ ├── 82.nwchem │ │ │ │ ├── 83.nwchem │ │ │ │ ├── 84.nwchem │ │ │ │ ├── 85.nwchem │ │ │ │ └── 86.nwchem │ │ ├── scipy │ │ │ ├── __init__.py │ │ │ ├── constants │ │ │ │ ├── __init__.py │ │ │ │ └── physical_constants.py │ │ │ └── sparse │ │ │ │ ├── __init__.py │ │ │ │ └── linalg.py │ │ └── xitorch │ │ │ ├── __init__.py │ │ │ ├── _core │ │ │ ├── __init__.py │ │ │ ├── editable_module.py │ │ │ ├── linop.py │ │ │ ├── packer.py │ │ │ └── pure_function.py │ │ │ ├── _impls │ │ │ ├── README.md │ │ │ ├── __init__.py │ │ │ ├── linalg │ │ │ │ ├── __init__.py │ │ │ │ ├── solve.py │ │ │ │ └── symeig.py │ │ │ └── optimize │ │ │ │ ├── __init__.py │ │ │ │ ├── minimizer.py │ │ │ │ └── root │ │ │ │ ├── __init__.py │ │ │ │ ├── _jacobian.py │ │ │ │ └── rootsolver.py │ │ │ ├── _utils │ │ │ ├── __init__.py │ │ │ ├── assertfuncs.py │ │ │ ├── attr.py │ │ │ ├── bcast.py │ │ │ ├── exceptions.py │ │ │ ├── misc.py │ │ │ ├── tensor.py │ │ │ ├── tupleops.py │ │ │ ├── types.py │ │ │ └── unique.py │ │ │ ├── debug │ │ │ ├── __init__.py │ │ │ ├── __main__.py │ │ │ └── modes.py │ │ │ ├── grad │ │ │ ├── __init__.py │ │ │ └── jachess.py │ │ │ ├── linalg │ │ │ ├── __init__.py │ │ │ ├── solve.py │ │ │ └── symeig.py │ │ │ └── optimize │ │ │ ├── __init__.py │ │ │ └── rootfinder.py │ ├── integral │ │ ├── __init__.py │ │ ├── abc.py │ │ ├── base.py │ │ ├── container.py │ │ ├── driver │ │ │ ├── __init__.py │ │ │ ├── base.py │ │ │ ├── factory.py │ │ │ ├── libcint │ │ │ │ ├── __init__.py │ │ │ │ ├── base.py │ │ │ │ ├── dipole.py │ │ │ │ ├── driver.py │ │ │ │ ├── multipole.py │ │ │ │ ├── overlap.py │ │ │ │ └── quadrupole.py │ │ │ ├── manager.py │ │ │ └── pytorch │ │ │ │ ├── __init__.py │ │ │ │ ├── base.py │ │ │ │ ├── dipole.py │ │ │ │ ├── driver.py │ │ │ │ ├── impls │ │ │ │ ├── __init__.py │ │ │ │ ├── md │ │ │ │ │ ├── __init__.py │ │ │ │ │ ├── explicit.py │ │ │ │ │ ├── recursion.py │ │ │ │ │ ├── trafo.py │ │ │ │ │ └── utils.py │ │ │ │ ├── overlap.py │ │ │ │ ├── overlap_legacy.py │ │ │ │ └── type.py │ │ │ │ ├── overlap.py │ │ │ │ └── quadrupole.py │ │ ├── factory.py │ │ ├── types │ │ │ ├── __init__.py │ │ │ ├── dipole.py │ │ │ ├── overlap.py │ │ │ └── quadrupole.py │ │ ├── utils.py │ │ └── wrappers.py │ ├── io │ │ ├── __init__.py │ │ ├── handler.py │ │ ├── logutils.py │ │ └── output │ │ │ ├── __init__.py │ │ │ ├── header.py │ │ │ ├── info.py │ │ │ └── version.py │ ├── loader │ │ ├── __init__.py │ │ └── lazy │ │ │ ├── __init__.py │ │ │ ├── lazy_module.py │ │ │ ├── lazy_param.py │ │ │ └── lazy_var.py │ ├── ncoord │ │ ├── __init__.py │ │ └── utils.py │ ├── param │ │ ├── __init__.py │ │ ├── base.py │ │ ├── charge.py │ │ ├── dispersion.py │ │ ├── element.py │ │ ├── gfn1 │ │ │ ├── __init__.py │ │ │ ├── gfn1-xtb.toml │ │ │ └── load.py │ │ ├── gfn2 │ │ │ ├── __init__.py │ │ │ ├── gfn2-xtb.toml │ │ │ └── load.py │ │ ├── halogen.py │ │ ├── hamiltonian.py │ │ ├── meta.py │ │ ├── module │ │ │ ├── __init__.py │ │ │ ├── param.py │ │ │ ├── types.py │ │ │ └── utils.py │ │ ├── multipole.py │ │ ├── repulsion.py │ │ ├── solvation.py │ │ ├── tensor.py │ │ └── thirdorder.py │ ├── scf │ │ ├── __init__.py │ │ ├── base.py │ │ ├── guess.py │ │ ├── implicit │ │ │ ├── __init__.py │ │ │ ├── base.py │ │ │ └── default.py │ │ ├── iterator.py │ │ ├── mixer │ │ │ ├── __init__.py │ │ │ ├── anderson.py │ │ │ ├── base.py │ │ │ ├── broyden.py │ │ │ └── simple.py │ │ ├── pure │ │ │ ├── __init__.py │ │ │ ├── conversions.py │ │ │ ├── data.py │ │ │ ├── energies.py │ │ │ ├── iterations.py │ │ │ ├── iterator.py │ │ │ └── ovlp_diag.py │ │ ├── result.py │ │ ├── unrolling │ │ │ ├── __init__.py │ │ │ ├── base.py │ │ │ ├── default.py │ │ │ └── singleshot.py │ │ └── utils.py │ ├── timing │ │ ├── __init__.py │ │ ├── decorator.py │ │ └── timer.py │ ├── typing │ │ ├── __init__.py │ │ ├── builtin.py │ │ ├── compat.py │ │ ├── exceptions │ │ │ ├── __init__.py │ │ │ ├── integral.py │ │ │ ├── misc.py │ │ │ ├── pytorch.py │ │ │ └── scf.py │ │ ├── project.py │ │ └── pytorch.py │ ├── utils │ │ ├── __init__.py │ │ ├── math.py │ │ ├── misc.py │ │ ├── scattergather.py │ │ └── tensors.py │ ├── wavefunction │ │ ├── __init__.py │ │ ├── filling.py │ │ ├── mulliken.py │ │ └── wiberg.py │ └── xtb │ │ ├── __init__.py │ │ ├── abc.py │ │ ├── base.py │ │ ├── gfn1.py │ │ └── gfn2.py │ ├── calculators.py │ ├── components │ ├── __init__.py │ ├── base.py │ ├── coulomb.py │ ├── dispersion.py │ ├── field.py │ ├── halogen.py │ ├── repulsion.py │ └── solvation.py │ ├── config.py │ ├── integrals │ ├── __init__.py │ ├── factories.py │ ├── types.py │ └── wrappers.py │ ├── labels.py │ ├── py.typed │ └── typing.py ├── test ├── __init__.py ├── conftest.py ├── test_a_memory_leak │ ├── __init__.py │ ├── test_higher_deriv.py │ ├── test_repulsion.py │ ├── test_scf.py │ └── util.py ├── test_basis │ ├── __init__.py │ ├── samples.py │ ├── test_export.py │ ├── test_general.py │ ├── test_normalization.py │ ├── test_orthogonalize.py │ └── test_setup.py ├── test_calculator │ ├── __init__.py │ ├── test_cache │ │ ├── __init__.py │ │ ├── test_integrals.py │ │ ├── test_invalid.py │ │ ├── test_optional.py │ │ └── test_properties.py │ ├── test_dd.py │ └── test_general.py ├── test_classical │ ├── __init__.py │ ├── test_dispersion │ │ ├── __init__.py │ │ ├── samples.py │ │ ├── test_d3.py │ │ ├── test_d4.py │ │ ├── test_d4sc.py │ │ ├── test_d4sc_grad.py │ │ ├── test_energy.py │ │ ├── test_general.py │ │ ├── test_grad_general.py │ │ ├── test_grad_param.py │ │ ├── test_grad_pos.py │ │ └── test_hess.py │ ├── test_halogen │ │ ├── __init__.py │ │ ├── samples.py │ │ ├── test_energy.py │ │ ├── test_general.py │ │ ├── test_grad_general.py │ │ ├── test_grad_param.py │ │ ├── test_grad_pos.py │ │ └── test_hess.py │ ├── test_list.py │ └── test_repulsion │ │ ├── __init__.py │ │ ├── samples.py │ │ ├── test_energy.py │ │ ├── test_general.py │ │ ├── test_grad_general.py │ │ ├── test_grad_param.py │ │ ├── test_grad_pos.py │ │ └── test_hess.py ├── test_cli │ ├── __init__.py │ ├── test_args.py │ ├── test_driver.py │ └── test_entrypoint.py ├── test_components │ ├── __init__.py │ ├── test_cache.py │ └── test_list.py ├── test_config │ ├── __init__.py │ ├── test_exlibs_available.py │ ├── test_export.py │ ├── test_integral.py │ └── test_main.py ├── test_coulomb │ ├── __init__.py │ ├── samples.py │ ├── test_aes2.py │ ├── test_aes2_general.py │ ├── test_average.py │ ├── test_es2_atom.py │ ├── test_es2_general.py │ ├── test_es2_shell.py │ ├── test_es3_atom.py │ ├── test_es3_general.py │ ├── test_es3_shell.py │ ├── test_grad_atom.py │ ├── test_grad_atom_param.py │ ├── test_grad_atom_pos.py │ ├── test_grad_shell.py │ ├── test_grad_shell_param.py │ └── test_grad_shell_pos.py ├── test_external │ ├── __init__.py │ ├── samples.py │ ├── test_field.py │ └── test_general.py ├── test_hamiltonian │ ├── __init__.py │ ├── grad.npz │ ├── grad_no_overlap.npz │ ├── h0.npz │ ├── samples.py │ ├── skip_test_grad.py │ ├── test_base.py │ ├── test_general.py │ ├── test_gfn1.py │ ├── test_gfn2.py │ └── test_grad_pos.py ├── test_indexhelper │ ├── __init__.py │ ├── test_culling.py │ ├── test_extra.py │ ├── test_general.py │ └── test_spread_reduce.py ├── test_integrals │ ├── __init__.py │ ├── samples.py │ ├── test_driver │ │ ├── __init__.py │ │ ├── test_factory.py │ │ ├── test_manager.py │ │ └── test_pytorch.py │ ├── test_factory.py │ ├── test_general.py │ ├── test_libcint.py │ ├── test_pytorch.py │ ├── test_types.py │ └── test_wrappers.py ├── test_interaction │ ├── __init__.py │ ├── samples.py │ ├── test_base.py │ ├── test_cache.py │ ├── test_grad.py │ ├── test_list.py │ └── test_potential.py ├── test_io │ ├── __init__.py │ ├── test_logging.py │ └── test_outputs.py ├── test_libcint │ ├── __init__.py │ ├── samples.py │ ├── test_coeff_grad.py │ ├── test_gradcheck.py │ ├── test_multipole.py │ ├── test_overlap.py │ ├── test_overlap_grad.py │ ├── test_shape.py │ ├── test_symmetry.py │ └── todo_test_dipole_grad.py ├── test_loader │ ├── __init__.py │ └── test_lazy │ │ ├── __init__.py │ │ ├── test_attach_module.py │ │ ├── test_attach_var.py │ │ └── test_param.py ├── test_mol │ ├── __init__.py │ ├── samples.py │ └── test_external.py ├── test_overlap │ ├── __init__.py │ ├── grad.npz │ ├── overlap.npz │ ├── samples.py │ ├── test_cgto_ortho_data.py │ ├── test_general.py │ ├── test_grad.py │ ├── test_grad_pos.py │ ├── test_gradient_grad_pos.py │ ├── test_legacy.py │ ├── test_mcmurchie_davidson │ │ ├── __init__.py │ │ ├── test_grad_coeffs.py │ │ ├── test_grad_pos.py │ │ └── test_grad_recursion.py │ ├── test_overlap_atoms.py │ ├── test_overlap_molecules.py │ ├── test_overlap_pairs.py │ ├── test_uplo.py │ └── utils.py ├── test_param │ ├── __init__.py │ ├── param │ │ ├── gfn1-xtb.json │ │ ├── gfn1-xtb.yaml │ │ ├── gfn2-xtb.json │ │ └── gfn2-xtb.yaml │ ├── test_module.py │ ├── test_param.py │ ├── test_tensor.py │ └── test_util.py ├── test_properties │ ├── __init__.py │ ├── samples.py │ ├── test_dipole.py │ ├── test_dipole_deriv.py │ ├── test_forces.py │ ├── test_hessian.py │ ├── test_hyperpol.py │ ├── test_ir.py │ ├── test_pol.py │ ├── test_pol_deriv.py │ ├── test_raman.py │ ├── test_vibration.py │ ├── test_vibration_ref.py │ └── todo_test_quadrupole.py ├── test_scf │ ├── __init__.py │ ├── grad.npz │ ├── grad_param.npz │ ├── samples.py │ ├── samples_charged.py │ ├── skip_test_grad_pos.py │ ├── test_charged.py │ ├── test_elements_gfn1.py │ ├── test_elements_gfn2.py │ ├── test_fenergy.py │ ├── test_full_tracking.py │ ├── test_general.py │ ├── test_gfn1_grad.py │ ├── test_guess.py │ ├── test_guess_grad.py │ ├── test_hess.py │ ├── test_mixer.py │ ├── test_scf.py │ ├── test_scp.py │ ├── test_warnings_errors.py │ └── uhf_table.py ├── test_singlepoint │ ├── __init__.py │ ├── mols │ │ ├── AD7en+ │ │ │ ├── .CHRG │ │ │ └── coord │ │ ├── C60 │ │ │ ├── .CHRG │ │ │ └── coord │ │ ├── CH4 │ │ │ └── coord │ │ ├── H │ │ │ └── coord │ │ ├── H2 │ │ │ ├── .CHRG │ │ │ └── coord │ │ ├── H2O │ │ │ └── coord │ │ ├── LYS_xao │ │ │ └── coord │ │ ├── LiH │ │ │ └── coord │ │ ├── MB16_43_01 │ │ │ └── coord │ │ ├── NO2 │ │ │ ├── coord │ │ │ └── mol.xyz │ │ ├── SiH4 │ │ │ └── coord │ │ └── vancoh2 │ │ │ └── coord │ ├── refs │ │ ├── gfn1 │ │ │ └── grad.npz │ │ └── gfn2 │ │ │ ├── ad7en+.txt │ │ │ ├── ch4.txt │ │ │ ├── h2.txt │ │ │ ├── h2o.txt │ │ │ └── sih4.txt │ ├── samples.py │ ├── test_energy.py │ ├── test_general.py │ ├── test_grad_field.py │ ├── test_grad_fieldgrad.py │ ├── test_grad_gfn1.py │ ├── test_grad_gfn2.py │ ├── test_grad_pos_withfield.py │ └── test_hess.py ├── test_solvation │ ├── __init__.py │ ├── samples.py │ ├── test_alpb.py │ ├── test_born.py │ └── test_grad.py ├── test_utils │ ├── __init__.py │ ├── samples.py │ ├── test_eigh.py │ ├── test_misc.py │ └── test_timer.py ├── test_wavefunction │ ├── __init__.py │ ├── samples.py │ ├── test_filling.py │ ├── test_mulliken.py │ └── test_wiberg.py └── utils.py └── tox.ini /.vscode/settings.json: -------------------------------------------------------------------------------- 1 | { 2 | "[python]": { 3 | "editor.defaultFormatter": "ms-python.black-formatter", 4 | "editor.detectIndentation": false, 5 | "editor.formatOnSave": true, 6 | "editor.formatOnPaste": false, // not supported by black 7 | "editor.insertSpaces": true, 8 | "editor.tabSize": 4 9 | }, 10 | "pylint.args": ["--indent-string=' '"], 11 | "python.analysis.diagnosticSeverityOverrides": { 12 | "reportPrivateImportUsage": "information" 13 | }, 14 | "python.defaultInterpreterPath": "${env:CONDA_PREFIX}/envs/dxtb/bin/python", 15 | "python.testing.pytestArgs": [], 16 | "python.testing.unittestEnabled": false, 17 | "python.testing.pytestEnabled": true 18 | } 19 | -------------------------------------------------------------------------------- /CITATION.bib: -------------------------------------------------------------------------------- 1 | @article{dxtb.2024, 2 | title = {dxtb -- An Efficient and Fully Differentiable Framework for Extended Tight-Binding}, 3 | author = {Friede, Marvin and H{\"o}lzer, Christian and Ehlert, Sebastian and Grimme, Stefan}, 4 | journal = {The Journal of Chemical Physics}, 5 | volume = {161}, 6 | number = {6}, 7 | pages = {062501}, 8 | year = {2024}, 9 | month = {08}, 10 | issn = {0021-9606}, 11 | doi = {10.1063/5.0216715}, 12 | url = {https://doi.org/10.1063/5.0216715}, 13 | } 14 | -------------------------------------------------------------------------------- /assets/logo.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/assets/logo.png -------------------------------------------------------------------------------- /bin/dxtb: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python3 2 | # This file is part of dxtb. 3 | # 4 | # SPDX-Identifier: Apache-2.0 5 | # Copyright (C) 2024 Grimme Group 6 | # 7 | # Licensed under the Apache License, Version 2.0 (the "License"); 8 | # you may not use this file except in compliance with the License. 9 | # You may obtain a copy of the License at 10 | # 11 | # http://www.apache.org/licenses/LICENSE-2.0 12 | # 13 | # Unless required by applicable law or agreed to in writing, software 14 | # distributed under the License is distributed on an "AS IS" BASIS, 15 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 16 | # See the License for the specific language governing permissions and 17 | # limitations under the License. 18 | 19 | from dxtb._src.cli import console_entry_point 20 | 21 | if __name__ == "__main__": 22 | raise SystemExit(console_entry_point()) 23 | -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- 1 | # Minimal makefile for Sphinx documentation 2 | # 3 | 4 | # You can set these variables from the command line, and also 5 | # from the environment for the first two. 6 | SPHINXOPTS ?= 7 | SPHINXBUILD ?= sphinx-build 8 | SPHINXPROJ = dxtb 9 | SOURCEDIR = source 10 | BUILDDIR = build 11 | 12 | # Put it first so that "make" without argument is like "make help". 13 | help: 14 | @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) 15 | 16 | .PHONY: help Makefile 17 | 18 | # Catch-all target: route all unknown targets to Sphinx using the new 19 | # "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). 20 | %: Makefile 21 | @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) 22 | -------------------------------------------------------------------------------- /docs/make.bat: -------------------------------------------------------------------------------- 1 | @ECHO OFF 2 | 3 | pushd %~dp0 4 | 5 | REM Command file for Sphinx documentation 6 | 7 | if "%SPHINXBUILD%" == "" ( 8 | set SPHINXBUILD=sphinx-build 9 | ) 10 | set SPHINXPROJ=dxtb 11 | set SOURCEDIR=source 12 | set BUILDDIR=build 13 | 14 | %SPHINXBUILD% >NUL 2>NUL 15 | if errorlevel 9009 ( 16 | echo. 17 | echo.The 'sphinx-build' command was not found. Make sure you have Sphinx 18 | echo.installed, then set the SPHINXBUILD environment variable to point 19 | echo.to the full path of the 'sphinx-build' executable. Alternatively you 20 | echo.may add the Sphinx directory to PATH. 21 | echo. 22 | echo.If you don't have Sphinx installed, grab it from 23 | echo.https://www.sphinx-doc.org/ 24 | exit /b 1 25 | ) 26 | 27 | if "%1" == "" goto help 28 | 29 | %SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% 30 | goto end 31 | 32 | :help 33 | %SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% 34 | 35 | :end 36 | popd 37 | -------------------------------------------------------------------------------- /docs/requirements.txt: -------------------------------------------------------------------------------- 1 | numpy<2 2 | pydantic>=2.0.0 3 | scipy 4 | tad-dftd3>=0.3.0 5 | tad-dftd4>=0.2.0 6 | tad-libcint>=0.1.0 7 | tad-mctc>=0.2.0 8 | tad-multicharge 9 | tomli 10 | tomli-w 11 | torch>=1.11.0,<=2.2.2 12 | sphinx 13 | sphinx-book-theme 14 | sphinx-copybutton 15 | sphinx-design 16 | sphinx-togglebutton 17 | sphinx_autodoc_typehints 18 | jinja2 19 | -------------------------------------------------------------------------------- /docs/source/01_quickstart/cli.rst: -------------------------------------------------------------------------------- 1 | .. _quickstart-cli: 2 | 3 | Command Line Interface 4 | ====================== 5 | 6 | .. automodule:: dxtb._src.cli 7 | -------------------------------------------------------------------------------- /docs/source/02_indepth/calculators.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_calculators: 2 | 3 | Calculators 4 | =========== 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | Configuration 10 | Types 11 | Background 12 | 13 | .. automodule:: dxtb.calculators 14 | :no-index: 15 | -------------------------------------------------------------------------------- /docs/source/02_indepth/calculators_config.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_calculators_config: 2 | 3 | Configuration 4 | ============= 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | General <../_autosummary/dxtb.config.Config> 10 | Cache <../_autosummary/dxtb.config.ConfigCache> 11 | Integrals <../_autosummary/dxtb.config.ConfigIntegrals> 12 | SCF <../_autosummary/dxtb.config.ConfigSCF> 13 | Labels 14 | 15 | 16 | .. automodule:: dxtb._src.calculators.config 17 | :members: 18 | :undoc-members: 19 | :show-inheritance: 20 | 21 | 22 | For all available keywords and settings, see 23 | :ref:`here `. 24 | -------------------------------------------------------------------------------- /docs/source/02_indepth/calculators_config_labels.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_calculators_config_labels: 2 | 3 | Labels 4 | ====== 5 | 6 | .. automodule:: dxtb._src.constants.labels.integrals 7 | :members: 8 | 9 | .. automodule:: dxtb._src.constants.labels.method 10 | :members: 11 | 12 | .. automodule:: dxtb._src.constants.labels.scf 13 | :members: 14 | -------------------------------------------------------------------------------- /docs/source/02_indepth/calculators_types.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_calculators_types: 2 | 3 | Types of Calculators 4 | ==================== 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | Basic Energy Calculator <../_autosummary/dxtb.calculators.EnergyCalculator> 10 | Autograd Calculator <../_autosummary/dxtb.calculators.AutogradCalculator> 11 | Analytical Calculator <../_autosummary/dxtb.calculators.AnalyticalCalculator> 12 | Numerical Calculator <../_autosummary/dxtb.calculators.NumericalCalculator> 13 | GFN1 Calculator <../_autosummary/dxtb.calculators.GFN1Calculator> 14 | GFN2 Calculator <../_autosummary/dxtb.calculators.GFN2Calculator> 15 | 16 | .. automodule:: dxtb._src.calculators.types 17 | :members: 18 | :undoc-members: 19 | :show-inheritance: 20 | -------------------------------------------------------------------------------- /docs/source/02_indepth/components.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_components: 2 | 3 | Tight-Binding Components 4 | ======================== 5 | 6 | 7 | .. toctree:: 8 | :maxdepth: 1 9 | 10 | Classical 11 | Interactions 12 | Creating New Components 13 | 14 | 15 | .. automodule:: dxtb.components 16 | :no-index: 17 | 18 | If you want to create a custom component, check out 19 | :ref:`indepth_components_new`. 20 | -------------------------------------------------------------------------------- /docs/source/02_indepth/components_classicals.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_components_classicals: 2 | 3 | Components: Classical Contributions 4 | =================================== 5 | 6 | .. automodule:: dxtb._src.components.classicals 7 | :members: 8 | :undoc-members: 9 | :show-inheritance: 10 | :inherited-members: 11 | 12 | 13 | Below, you can find the detailed documentation. 14 | 15 | .. toctree:: 16 | :maxdepth: 1 17 | 18 | Dispersion <../_autosummary/dxtb.components.dispersion> 19 | Halogen <../_autosummary/dxtb.components.halogen> 20 | Repulsion <../_autosummary/dxtb.components.repulsion> 21 | -------------------------------------------------------------------------------- /docs/source/02_indepth/components_interactions.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_components_interactions: 2 | 3 | Components: Interactions 4 | ======================== 5 | 6 | .. automodule:: dxtb._src.components.interactions 7 | :members: 8 | :undoc-members: 9 | :show-inheritance: 10 | :inherited-members: 11 | 12 | 13 | Below, you can find the detailed documentation. 14 | 15 | .. toctree:: 16 | :maxdepth: 1 17 | 18 | Coulomb <../_autosummary/dxtb.components.coulomb> 19 | Fields <../_autosummary/dxtb.components.field> 20 | Solvation <../_autosummary/dxtb.components.solvation> 21 | -------------------------------------------------------------------------------- /docs/source/02_indepth/integrals.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_integrals: 2 | 3 | Integrals 4 | ========= 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | Drivers 10 | Shortcuts <../_autosummary/dxtb.integrals.wrappers> 11 | Types 12 | 13 | 14 | .. automodule:: dxtb.integrals 15 | :no-index: 16 | 17 | For all available keywords and settings, see 18 | :ref:`here `. 19 | 20 | .. automodule:: dxtb._src.integral.wrappers 21 | 22 | .. automodule:: dxtb._src.integral.driver 23 | 24 | .. automodule:: dxtb._src.integral.types 25 | -------------------------------------------------------------------------------- /docs/source/02_indepth/integrals_drivers.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_integrals_drivers: 2 | 3 | Integral Drivers 4 | ================ 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | Libcint 10 | PyTorch 11 | 12 | .. automodule:: dxtb._src.integral.base 13 | :members: 14 | :show-inheritance: 15 | -------------------------------------------------------------------------------- /docs/source/02_indepth/integrals_drivers_pytorch.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_integrals_drivers_pytorch: 2 | 3 | PyTorch 4 | ======= 5 | 6 | .. automodule:: dxtb._src.integral.driver.pytorch 7 | :no-index: 8 | 9 | Drivers 10 | ------- 11 | 12 | .. automodule:: dxtb._src.integral.driver.pytorch.base_driver 13 | :members: 14 | :show-inheritance: 15 | 16 | .. automodule:: dxtb._src.integral.driver.pytorch.driver 17 | :members: 18 | :show-inheritance: 19 | 20 | Implementations 21 | --------------- 22 | 23 | .. automodule:: dxtb._src.integral.driver.pytorch.base_implementation 24 | :members: 25 | :show-inheritance: 26 | 27 | .. automodule:: dxtb._src.integral.driver.pytorch.overlap 28 | :members: 29 | :show-inheritance: 30 | -------------------------------------------------------------------------------- /docs/source/02_indepth/integrals_types.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_integrals_types: 2 | 3 | Integral Types 4 | ============== 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | HCore <../_autosummary/dxtb.integrals.types.HCore> 10 | Overlap <../_autosummary/dxtb.integrals.types.Overlap> 11 | Dipole <../_autosummary/dxtb.integrals.types.Dipole> 12 | Quadrupole <../_autosummary/dxtb.integrals.types.Quadrupole> 13 | 14 | .. automodule:: dxtb._src.integral.types.base 15 | :members: 16 | :show-inheritance: 17 | -------------------------------------------------------------------------------- /docs/source/02_indepth/parametrizations.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_param: 2 | 3 | Parametrizations 4 | ================ 5 | 6 | .. toctree:: 7 | :maxdepth: 1 8 | 9 | BaseModel 10 | Components 11 | Predefinded 12 | 13 | .. automodule:: dxtb._src.param 14 | :no-index: 15 | -------------------------------------------------------------------------------- /docs/source/02_indepth/parametrizations_base.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_param_base: 2 | 3 | Parametrizations: BaseModel 4 | =========================== 5 | 6 | .. automodule:: dxtb._src.param.base 7 | :members: 8 | :show-inheritance: 9 | :inherited-members: 10 | :no-index: 11 | -------------------------------------------------------------------------------- /docs/source/02_indepth/parametrizations_predefined.rst: -------------------------------------------------------------------------------- 1 | .. _indepth_param_predefined: 2 | 3 | Predefinded Parametrizations 4 | ============================ 5 | 6 | .. automodule:: dxtb._src.param.gfn1 7 | :members: 8 | :show-inheritance: 9 | 10 | .. automodule:: dxtb._src.param.gfn2 11 | :members: 12 | :show-inheritance: 13 | -------------------------------------------------------------------------------- /docs/source/03_for_developers/style.rst: -------------------------------------------------------------------------------- 1 | .. _dev_style: 2 | 3 | Style 4 | ===== 5 | 6 | This project uses the following style guidelines: 7 | 8 | - Formatting: Black 9 | - Docstrings: numpydoc 10 | 11 | This will be enforced automatically with `pre-commit` (also in the CI pipeline). 12 | 13 | If you add new code to the project, please make sure to respect the high 14 | modularity of the codebase and document your code properly. 15 | -------------------------------------------------------------------------------- /docs/source/03_for_developers/testing.rst: -------------------------------------------------------------------------------- 1 | .. _dev_testing: 2 | 3 | Testing 4 | ======= 5 | 6 | pytest 7 | ------ 8 | 9 | For rapid testing, simply run `pytest`, but exclude large tests. 10 | 11 | .. code-block:: shell 12 | 13 | pytest -vv -m "not large" 14 | 15 | 16 | tox 17 | --- 18 | 19 | For testing all Python environments, use `tox`. 20 | 21 | .. code-block:: shell 22 | 23 | tox 24 | 25 | Note that this randomizes the order of tests but skips "large" tests. To modify this behavior, `tox` has to skip the optional *posargs*. 26 | 27 | .. code-block:: shell 28 | 29 | tox -- test 30 | 31 | To test specific environments, use the `-e` flag. 32 | 33 | .. code-block:: shell 34 | 35 | tox -e py39-torch1110 36 | -------------------------------------------------------------------------------- /docs/source/05_about/license.rst: -------------------------------------------------------------------------------- 1 | .. _about-license: 2 | 3 | License 4 | ======= 5 | 6 | *dxtb* is licensed under the terms of the `Apache License, Version 2.0 `__. 7 | 8 | See the `LICENSE file `__ for details. 9 | -------------------------------------------------------------------------------- /docs/source/_static/custom.css: -------------------------------------------------------------------------------- 1 | img { 2 | margin-bottom: 10px; 3 | } 4 | -------------------------------------------------------------------------------- /docs/source/_static/dxtb-favicon.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/docs/source/_static/dxtb-favicon.png -------------------------------------------------------------------------------- /docs/source/_static/dxtb.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/docs/source/_static/dxtb.png -------------------------------------------------------------------------------- /docs/source/_templates/class.rst: -------------------------------------------------------------------------------- 1 | {{ fullname | escape | underline}} 2 | 3 | .. currentmodule:: {{ module }} 4 | 5 | .. autoclass:: {{ objname }} 6 | :members: 7 | :inherited-members: 8 | :undoc-members: 9 | :show-inheritance: 10 | 11 | {% block methods %} 12 | {% if methods %} 13 | .. rubric:: {{ _('Methods') }} 14 | 15 | .. autosummary:: 16 | :nosignatures: 17 | {% for item in methods %} 18 | {%- if not item.startswith('_') %} 19 | ~{{ name }}.{{ item }} 20 | {%- endif -%} 21 | {%- endfor %} 22 | {% endif %} 23 | {% endblock %} 24 | 25 | {% block attributes %} 26 | {% if attributes %} 27 | .. rubric:: {{ _('Attributes') }} 28 | 29 | .. autosummary:: 30 | {% for item in attributes %} 31 | ~{{ name }}.{{ item }} 32 | {%- endfor %} 33 | {% endif %} 34 | {% endblock %} 35 | -------------------------------------------------------------------------------- /docs/source/modules.rst: -------------------------------------------------------------------------------- 1 | Modules 2 | ======= 3 | 4 | .. autosummary:: 5 | :toctree: _autosummary 6 | :template: module.rst 7 | :recursive: 8 | 9 | dxtb 10 | -------------------------------------------------------------------------------- /examples/issues/123/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.03579425573719 -0.09112374056391 0.89335307999458 cr 3 | 5.42783204665614 -2.17294661121026 0.65916514368075 o 4 | 3.40375271909106 -1.38928570065300 0.82378719806096 c 5 | -0.04074270812561 -0.17596705876656 -2.57265467283161 c 6 | -0.08912415394703 -0.22969604472894 -4.75994430975133 o 7 | -3.33299931144879 1.20626988769390 0.90894089019304 c 8 | -5.36291624030506 1.98396405987989 0.79581613233819 o 9 | 1.33083886695733 3.27583741049000 0.75516281864174 c 10 | 2.10688687476585 5.29904198098028 0.54889443619263 o 11 | -1.26102459345897 -3.45925462128772 0.97643580779788 c 12 | -2.04398697392212 -5.48898687883367 0.90363185868314 o 13 | $end 14 | -------------------------------------------------------------------------------- /examples/issues/README.md: -------------------------------------------------------------------------------- 1 | # GitHub Issues 2 | 3 | This directory contains the working solutions of GitHub issues raised by users. 4 | -------------------------------------------------------------------------------- /examples/molecules/h2o.coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 0.00000000000000 -0.74288549752983 o 3 | -1.43472674945442 0.00000000000000 0.37144274876492 h 4 | 1.43472674945442 0.00000000000000 0.37144274876492 h 5 | $periodic 0 6 | $user-defined bonds 7 | $redundant 8 | number_of_atoms 3 9 | degrees_of_freedom 2 10 | internal_coordinates 2 11 | frozen_coordinates 0 12 | # definitions of redundant internals 13 | 1 k 1.0000000000000 stre 1 2 val= 1.81664 14 | 2 k 1.0000000000000 bend 3 2 1 val= 104.32822 15 | 2 non zero eigenvalues of BmBt 16 | 1 2.336404157 1 0 17 | 1 18 | 2 0.778156938 2 0 19 | 2 20 | $end 21 | -------------------------------------------------------------------------------- /examples/molecules/lih.xyz: -------------------------------------------------------------------------------- 1 | 2 2 | 3 | Li 0.00000000000000 0.00000000000000 -0.79798200349018 4 | H 0.00000000000000 0.00000000000000 0.79798200349018 5 | -------------------------------------------------------------------------------- /examples/run-all.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | set -euo pipefail 4 | 5 | HERE=$(dirname "$(readlink -f "$0")") 6 | cd "$HERE" 7 | 8 | # search recursively for all python files 9 | for example in $(find . -name "*.py"); do 10 | title="Running $example" 11 | 12 | # match the length of the title 13 | line=$(printf '=%.0s' $(seq 1 ${#title})) 14 | 15 | echo "$line" 16 | echo "$title" 17 | echo "$line" 18 | 19 | python3 "$example" 20 | 21 | printf "\n\n" 22 | done 23 | -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from setuptools import setup 18 | 19 | if __name__ == "__main__": 20 | setup() 21 | -------------------------------------------------------------------------------- /src/dxtb/__main__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Entry point for command line interface via `python -m `. 19 | """ 20 | 21 | from .cli import console_entry_point 22 | 23 | if __name__ == "__main__": 24 | raise SystemExit(console_entry_point()) 25 | -------------------------------------------------------------------------------- /src/dxtb/__version__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Version module for dxtb. 19 | """ 20 | 21 | from tad_mctc._version import __tversion__ 22 | 23 | __all__ = ["__version__", "__tversion__"] 24 | 25 | __version__ = "0.2.0" 26 | """Version of ``dxtb`` in semantic versioning.""" 27 | -------------------------------------------------------------------------------- /src/dxtb/_src/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Internal packages. Everything in this directory should not be imported directly. 19 | """ 20 | -------------------------------------------------------------------------------- /src/dxtb/_src/basis/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Basis 19 | ===== 20 | 21 | This module contains everything related to the basis set. This includes the 22 | frequently used :class:`~dxtb.IndexHelper`, which expedites transformations 23 | between atom-, shell-, and orbital-resolved properties. 24 | """ 25 | 26 | from .bas import * 27 | -------------------------------------------------------------------------------- /src/dxtb/_src/basis/sto-ng/sto-1g.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/_src/basis/sto-ng/sto-1g.npy -------------------------------------------------------------------------------- /src/dxtb/_src/basis/sto-ng/sto-2g.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/_src/basis/sto-ng/sto-2g.npy -------------------------------------------------------------------------------- /src/dxtb/_src/basis/sto-ng/sto-3g.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/_src/basis/sto-ng/sto-3g.npy -------------------------------------------------------------------------------- /src/dxtb/_src/basis/sto-ng/sto-4g.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/_src/basis/sto-ng/sto-4g.npy -------------------------------------------------------------------------------- /src/dxtb/_src/basis/sto-ng/sto-5g.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/_src/basis/sto-ng/sto-5g.npy -------------------------------------------------------------------------------- /src/dxtb/_src/basis/sto-ng/sto-6g.npy: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/_src/basis/sto-ng/sto-6g.npy -------------------------------------------------------------------------------- /src/dxtb/_src/calculators/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/components/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/components/classicals/dispersion/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Dispersion models in the extended tight-binding model. 19 | """ 20 | 21 | from .d3 import DispersionD3 22 | from .d4 import DispersionD4 23 | from .factory import new_dispersion 24 | -------------------------------------------------------------------------------- /src/dxtb/_src/components/interactions/dispersion/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Interactions: Dispersion 19 | ======================== 20 | 21 | Self-consistent dispersion correction implementations. 22 | """ 23 | 24 | from .d4sc import * 25 | -------------------------------------------------------------------------------- /src/dxtb/_src/components/interactions/solvation/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Solvation models 19 | ================ 20 | 21 | This subpackage contains the available solvation models. 22 | """ 23 | 24 | from .alpb import * 25 | -------------------------------------------------------------------------------- /src/dxtb/_src/constants/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Constants 19 | ========= 20 | 21 | Constants, labels, and default values. 22 | """ 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/constants/labels/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Labels 19 | ====== 20 | 21 | String and integer codes for options. 22 | """ 23 | 24 | from .dictkeys import * 25 | from .integrals import * 26 | from .method import * 27 | from .scf import * 28 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/README.md: -------------------------------------------------------------------------------- 1 | # External Libraries 2 | 3 | ## xitorch 4 | 5 | Contains a minimal version of [xitorch](https://github.com/xitorch/xitorch), i.e., all modules that we do not require have been removed. 6 | The library is manually included in order to fix the step size in [xitorch/\_impls/optimize/root/rootsolver.py](xitorch/_impls/optimize/root/rootsolver.py) 7 | 8 | ```python 9 | s = 0.95 10 | xnew = x + s * dx 11 | ``` 12 | 13 | The source code was altered by all pre-commit hooks. 14 | 15 | ## scipy 16 | 17 | Just a lazily imported version of *scipy*. 18 | 19 | ## libcint 20 | 21 | An interface to *libcint* with automatic differentiation capabilities. 22 | The library is available as a standalone at [tad-mctc/tad-libcint](https://github.com/tad-mctc/tad-libcint) 23 | 24 | Acknowledgements: This library is heavily inspired by [diffqc/dqc](https://github.com/diffqc/dqc). 25 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/available.py: -------------------------------------------------------------------------------- 1 | """ 2 | Exlibs: Check Availablity 3 | ========================= 4 | 5 | Simple check for the availability of external libraries. 6 | """ 7 | 8 | try: 9 | from tad_libcint import __version__ # type: ignore 10 | 11 | has_libcint = True 12 | except ImportError: 13 | has_libcint = False 14 | 15 | try: 16 | from pyscf import __version__ # type: ignore 17 | 18 | has_pyscf = True 19 | except ImportError: 20 | has_pyscf = False 21 | 22 | try: 23 | from scipy import __version__ # type: ignore 24 | 25 | has_scipy = True 26 | except ImportError: 27 | has_scipy = False 28 | 29 | 30 | __all__ = ["has_libcint", "has_pyscf", "has_scipy"] 31 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/01.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (7s) -> [2s] 3 | H s 4 | 7.611997207059968 0.18536103626168826 5 | 1.392901705880201 0.23771678223106302 6 | 0.3869633462504825 0.1863220559732388 7 | 0.12842965592697322 0.044589693726254674 8 | H s 9 | 10.256286070314902 -1.3186544678254288 10 | 0.622796532587539 1.6038777007695835 11 | 0.23910076678539138 0.6013230101772801 12 | 7.611997207059968 -0.9809043198633103 13 | 1.392901705880201 -1.2579635035340504 14 | 0.3869633462504825 -0.9859898999050776 15 | 0.12842965592697322 -0.23596233641959458 16 | END 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/02.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s) -> [1s] 3 | He s 4 | 23.750556763747312 0.43516086330083137 5 | 4.346059270902667 0.5580732729111632 6 | 1.2073828550656334 0.4374169909949875 7 | 0.4007195155580256 0.10468051974441374 8 | END 9 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/03.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Li s 4 | 15.31972151296465 -0.02291026138662078 5 | 2.8094811665593564 -0.03196871915609773 6 | 0.7895248193180717 -0.030744486291675623 7 | 0.11290380206527327 0.046451810947854666 8 | 0.05124268926165842 0.043147173309934214 9 | 0.02443734894454437 0.00754582412111015 10 | Li p 11 | 1.723363201952989 0.022303261655455882 12 | 0.44941807744596446 0.0269813123597847 13 | 0.1608060702089178 0.027555346420133024 14 | 0.0672200111289616 0.019758486084400048 15 | 0.030737568155688608 0.0073608364905450524 16 | 0.014531637702150497 0.0007564657049769052 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/04.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Be s 4 | 21.287869145225542 -0.029321827547293632 5 | 3.9039787628696425 -0.040915345930988604 6 | 1.0971022564821038 -0.039348504578873886 7 | 0.1568880584630722 0.05945161283353567 8 | 0.07120544996385768 0.05522215367153824 9 | 0.03395747671701664 0.009657565657920036 10 | Be p 11 | 7.160111252688473 0.13229610956538526 12 | 1.8672114095483916 0.16004487197031889 13 | 0.6681060333066653 0.1634498660073022 14 | 0.2792810926593358 0.11720128115111328 15 | 0.1277063403596037 0.04366222509916248 16 | 0.060375051824971104 0.004487122616148828 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/05.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | B s 4 | 76.99039817302759 -0.07689875621658401 5 | 14.1192562469217 -0.10730365312972108 6 | 3.9678156130543663 -0.10319449073280038 7 | 0.5674064420099189 0.1559164439731781 8 | 0.25752394039102466 0.14482436083129843 9 | 0.12281171194538201 0.0253277114455505 10 | B p 11 | 13.117134360046107 0.28196556211889456 12 | 3.4206818963128423 0.3411071001075363 13 | 1.2239525750874896 0.3483642376061638 14 | 0.5116355720391182 0.24979362756314036 15 | 0.233954636458717 0.09305824550617203 16 | 0.11060549743351164 0.00956350156414461 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/06.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | C s 4 | 106.3897166175703 -0.09800915169991987 5 | 19.510792340428655 -0.13676085979760455 6 | 5.482953571884677 -0.13152364218142998 7 | 0.7840745340315372 0.19871892812986372 8 | 0.35586124621498083 0.18458182484227953 9 | 0.16970821740424907 0.03228072384275328 10 | C p 11 | 19.697346208514816 0.46871300964462975 12 | 5.136667333842588 0.5670243355291003 13 | 1.8379485147102486 0.5790879178078193 14 | 0.7682976112330232 0.41523341391527907 15 | 0.3513180047504197 0.15469126795368995 16 | 0.16609075699863593 0.015897464808064834 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/07.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | N s 4 | 116.35365971147681 -0.10481584191386649 5 | 21.33807819828902 -0.14625883819951369 6 | 5.996460319657777 -0.14065789824437358 7 | 0.8575071390506321 0.2125198656950504 8 | 0.3891894786733718 0.19740094712866676 9 | 0.18560226313108005 0.03452260516983921 10 | N p 11 | 26.217456931594718 0.670093745227761 12 | 6.836979620063331 0.810644152843242 13 | 2.44633645145935 0.827890806688287 14 | 1.022615398029685 0.5936368475992574 15 | 0.4676094211542217 0.2211537741948121 16 | 0.22106923553312668 0.022727749206149537 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/08.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | O s 4 | 152.28769660788095 -0.12825978412405417 5 | 27.928015215973073 -0.17897224952999097 6 | 7.848374792384515 -0.17211855893875005 7 | 1.1223350202705642 0.2600537437701401 8 | 0.5093846587907856 0.2415532080104118 9 | 0.24292266532510307 0.042244204746475014 10 | O p 11 | 27.203421487167727 0.701740873673413 12 | 7.09409912597673 0.8489291835743187 13 | 2.5383362605345954 0.8669903608698195 14 | 1.0610730767843852 0.6216730764102877 15 | 0.4851948916410433 0.23159840518566713 16 | 0.22938302550642545 0.023801133346100144 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/09.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | F s 4 | 243.8799633840699 -0.18258873595224784 5 | 44.72510570436183 -0.2547822533414256 6 | 12.568719598666117 -0.24502544055549336 7 | 1.7973548076770878 0.3702086720239113 8 | 0.8157501538300558 0.343871582328353 9 | 0.3890266386863251 0.060138226480300504 10 | F p 11 | 29.892249929549273 0.7894881505323343 12 | 7.795290904812277 0.9550812218826664 13 | 2.7892293600247955 0.9754008099163797 14 | 1.1659511881516988 0.6994084935678441 15 | 0.5331523085181105 0.26055799716943 16 | 0.252055600111504 0.02677728125999282 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/10.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Ne s 4 | 283.4940150784001 -0.2044089052535346 5 | 51.989920020480014 -0.28522987035284514 6 | 14.610289152000004 -0.2743070748696796 7 | 2.0893037864960005 0.4144502615077167 8 | 0.9482545560576001 0.38496577198454496 9 | 0.45221723934720015 0.0673250130935912 10 | Ne p 11 | 30.89130697762209 0.8226075934450704 12 | 8.055824666525947 0.995147381183272 13 | 2.8824508223567356 1.0163193866160798 14 | 1.204919541319399 0.7287490475201533 15 | 0.5509712941340033 0.27148854211414014 16 | 0.2604797877986508 0.02790060228444471 17 | Ne d 18 | 6.619501771569818 2.607421090753543 19 | 2.1045417025365913 1.8433396129691624 20 | 0.8557854942625398 0.7020069456251788 21 | 0.38097402564189403 0.0739631694910826 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/11.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Na s 4 | 2.196188898058013 -0.008711840683978404 5 | 0.6173566527710791 -0.027992351038045385 6 | 0.2411120639890429 -0.03893905752820584 7 | 0.057951759851224124 0.04658977633252975 8 | 0.03219015061669908 0.027164623060555622 9 | 0.01828288377225939 0.0025597604807917904 10 | Na p 11 | 2.0088054280295777 -0.011351349948208316 12 | 0.5304045060790267 -0.009158638631916708 13 | 0.08894627028025168 0.01135098566928372 14 | 0.044770795268740074 0.013166815069628796 15 | 0.024037783793045223 0.005273549395208572 16 | 0.013115551153263356 0.0004688963133530224 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/12.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Mg s 4 | 5.289778110093521 -0.016843632109956264 5 | 1.4869757837482689 -0.05412092345130833 6 | 0.5807466376396447 -0.07528548598457681 7 | 0.13958359910364335 0.09007752564546599 8 | 0.07753374686640015 0.05252057904124631 9 | 0.044036466286392774 0.004949087729227415 10 | Mg p 11 | 3.2267321242282723 -0.02052715738358335 12 | 0.8519855804448897 -0.016561978749179036 13 | 0.14287386107130362 0.020526498641596634 14 | 0.07191506021695379 0.02381014473238643 15 | 0.03861174809566011 0.00953639689547527 16 | 0.021067431241813084 0.0008479263228334105 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/15.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | P s 4 | 13.00279596578456 -0.03306627069647799 5 | 3.6551330357786016 -0.1062465086806608 6 | 1.4275324748754377 -0.1477953355209193 7 | 0.3431102442371548 0.1768340597335482 8 | 0.19058559167971706 0.10310482159528289 9 | 0.10824597445468133 0.009715711759016577 10 | P p 11 | 16.949414385021623 -0.16323697688004696 12 | 4.475319331466767 -0.13170490641484153 13 | 0.7504894062641497 0.16323173840262678 14 | 0.3777562280390591 0.18934409536410204 15 | 0.20282021977883732 0.07583576091205975 16 | 0.11066323710736992 0.006742917539426909 17 | P d 18 | 1.536554507483516 0.2024071470505148 19 | 0.48851758800160405 0.14309353921750367 20 | 0.19864955158645883 0.05449492741219413 21 | 0.08843374872235558 0.005741563637953544 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/16.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | S s 4 | 20.57008299833124 -0.046642808095486016 5 | 5.782324825656962 -0.1498698042091361 6 | 2.258319023713849 -0.2084779845718879 7 | 0.5427914288671317 0.24943959325222997 8 | 0.3015014193450279 0.1454381853802563 9 | 0.17124229931986695 0.013704843925297437 10 | S p 11 | 20.165406064153718 -0.20283079165164267 12 | 5.32446900735026 -0.16365048497656376 13 | 0.8928876998568289 0.20282428255950863 14 | 0.4494319130224604 0.23527030144332017 15 | 0.2413034454733427 0.09423004343311842 16 | 0.13166054365960272 0.008378440526797586 17 | S d 18 | 3.5463819794394853 0.8747652842743863 19 | 1.1275031001441498 0.618423125544021 20 | 0.45848499779140417 0.23551673626101235 21 | 0.20410590793610742 0.02481394862346653 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/17.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Cl s 4 | 26.54689572172809 -0.056476524618767225 5 | 7.462428527309684 -0.18146689774122413 6 | 2.914492840587465 -0.25243145747231877 7 | 0.700504099179012 0.30202901378418956 8 | 0.38910522334570996 0.17610095945170584 9 | 0.22099820713228285 0.01659424007574556 10 | Cl p 11 | 21.91728319634864 -0.22509122783574073 12 | 5.787034227479339 -0.18161092948133184 13 | 0.9704576499992116 0.22508400437854964 14 | 0.48847647718337106 0.26109093493119495 15 | 0.26226677181052227 0.10457167771550246 16 | 0.14309860222960202 0.009297964328634153 17 | Cl d 18 | 3.4303747651611167 0.82530531098097 19 | 1.09062086509551 0.583456955963103 20 | 0.44348729937917303 0.2222004196501117 21 | 0.19742931248341813 0.023410946860269122 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/18.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Ar s 4 | 40.14788167520098 -0.07702019831425352 5 | 11.28571493498038 -0.24747656740296295 6 | 4.407698547267621 -0.34425491027493815 7 | 1.0593990341331512 0.4118938744078912 8 | 0.5884586518076436 0.24015873695941953 9 | 0.3342240073334224 0.022630494176752947 10 | Ar p 11 | 26.582512441867706 -0.2864970822636958 12 | 7.018840244721212 -0.23115517163364876 13 | 1.1770255612569482 0.2864878882163355 14 | 0.5924517156601746 0.3323176641866917 15 | 0.3180918758171247 0.13309928086035314 16 | 0.17355802450989896 0.011834488961469134 17 | Ar d 18 | 2.8492278263540616 0.59640249868521 19 | 0.9058565111869104 0.42163206971012057 20 | 0.368355191642277 0.16057195285792183 21 | 0.16398240115880922 0.016917796381869056 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/19.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | K s 4 | 2.290828542077877 0.0018245239943752204 5 | 0.25551055307219916 -0.02219754550258501 6 | 0.12173285935817148 -0.04598300286795349 7 | 0.037398182674371186 0.04735370590224935 8 | 0.02241623679415908 0.018122672413515933 9 | 0.013280050177220481 0.0006934527563993189 10 | K p 11 | 1.4228273159661182 -0.0036900546483747817 12 | 0.47399032601087776 -0.009291723850086312 13 | 0.20335939985971258 -0.01159867344048658 14 | 0.05267712421338316 0.014579970509393211 15 | 0.029521129840847062 0.00947812864460173 16 | 0.016771840437230765 0.001036674466270671 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/25.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Mn d 4 | 3.7344818739159384 0.9575688657448884 5 | 1.1873057991733469 0.6769618565382481 6 | 0.4828030154791747 0.257810292726084 7 | 0.2149316734535801 0.027162788767657237 8 | Mn s 9 | 11.460181234000991 0.006103075665548381 10 | 1.2782262799778261 -0.07425131168972114 11 | 0.6089851792716021 -0.15381422590079355 12 | 0.18708949334192457 0.15839925978310712 13 | 0.11214027218830214 0.06062076538462223 14 | 0.0664352565161989 0.0023196157769563245 15 | Mn p 16 | 3.8543836105722 -0.012824375477505475 17 | 1.28402127485554 -0.03229235522007291 18 | 0.5508926691802 -0.04030990253959587 19 | 0.142700271453725 0.05067106969425692 20 | 0.079971587379086 0.03294018439971008 21 | 0.045434260486136 0.0036028470768727193 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/26.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Fe d 4 | 4.710403277868331 1.4375354150777215 5 | 1.497581007775458 1.0162784925901716 6 | 0.6089725384831284 0.3870337052750803 7 | 0.27109914931568857 0.04077771554885273 8 | Fe s 9 | 6.183048299114008 0.0038419978661662813 10 | 0.6896343665885031 -0.046742560096757924 11 | 0.32856241101226835 -0.09682887122517236 12 | 0.10093936125179676 0.09971523399658423 13 | 0.06050242182548746 0.03816188165056252 14 | 0.03584344709880972 0.0014602405989654513 15 | Fe p 16 | 4.03863122442 -0.013595190685733491 17 | 1.345400182594 -0.034233302641395236 18 | 0.5772264932200001 -0.04273274846875712 19 | 0.14952164347250002 0.05371667851988937 20 | 0.08379439684460001 0.0349200699030368 21 | 0.04760611334960001 0.0038193979198080778 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/27.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Co d 4 | 4.775028140020015 1.4722270096455536 5 | 1.5181272244111312 1.0408040250140385 6 | 0.6173273998468124 0.3963738691741124 7 | 0.2748185219724377 0.04176179146126892 8 | Co s 9 | 11.980708336481898 0.006309820602504949 10 | 1.3362839501181365 -0.07676661439863071 11 | 0.6366455874577817 -0.159024764681493 12 | 0.19558719070686348 0.1637651190272728 13 | 0.11723373884137862 0.06267432608164114 14 | 0.06945277874127105 0.0023981939961774034 15 | Co p 16 | 4.355269471305 -0.01494036968598464 17 | 1.4508827412885001 -0.03762052396744631 18 | 0.6224824165050001 -0.04696094924886891 19 | 0.16124449421812503 0.05903168656784739 20 | 0.09036407588715001 0.03837524356015664 21 | 0.05133854531340001 0.004197309049860871 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/28.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Ni d 4 | 5.102046151354902 1.6531777981706017 5 | 1.6220962338750629 1.1687288000605698 6 | 0.6596050938667676 0.44509201094699563 7 | 0.293639480487887 0.046894715287299396 8 | Ni s 9 | 7.5901552387335025 0.004480671799972977 10 | 0.8465778766635946 -0.05451280250008887 11 | 0.4033349869760892 -0.11292520397851444 12 | 0.12391063186576151 0.11629138082838919 13 | 0.07427125776141706 0.04450571627105147 14 | 0.04400051796624035 0.0017029834739312087 15 | Ni p 16 | 4.355269471305 -0.01494036968598464 17 | 1.4508827412885001 -0.03762052396744631 18 | 0.6224824165050001 -0.04696094924886891 19 | 0.16124449421812503 0.05903168656784739 20 | 0.09036407588715001 0.03837524356015664 21 | 0.05133854531340001 0.004197309049860871 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/29.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Cu d 4 | 6.201452689986531 2.326110840972279 5 | 1.9716311367176016 1.6444648210167079 6 | 0.8017390792520773 0.6262686040422591 7 | 0.356913930634334 0.06598340827877404 8 | Cu s 9 | 8.108065491652738 0.004708071785399273 10 | 0.9043436730706563 -0.057279398905150616 11 | 0.4308563377977384 -0.11865630656432104 12 | 0.13236560869699784 0.1221933213154695 13 | 0.07933911799378086 0.0467644398918007 14 | 0.04700287018061685 0.0017894121244642642 15 | Cu p 16 | 4.355269471305 -0.01494036968598464 17 | 1.4508827412885001 -0.03762052396744631 18 | 0.6224824165050001 -0.04696094924886891 19 | 0.16124449421812503 0.05903168656784739 20 | 0.09036407588715001 0.03837524356015664 21 | 0.05133854531340001 0.004197309049860871 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/30.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Zn s 4 | 9.592142035466459 0.005340622003946198 5 | 1.0698720884654522 -0.06497513889111535 6 | 0.5097190190794069 -0.13459830491744662 7 | 0.15659342176499486 0.1386105332073481 8 | 0.09386111761781672 0.053047448737485604 9 | 0.05560613777863866 0.0020298275390955 10 | Zn p 11 | 2.6949551562082674 -0.008199398303757724 12 | 0.8977777266023976 -0.020646454330679877 13 | 0.38517988589727203 -0.025772556884937046 14 | 0.09977492413876377 0.032397077240091464 15 | 0.05591551426440218 0.021060650677781453 16 | 0.03176728290089541 0.0023035178798862513 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/34.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Se s 4 | 29.968503434627696 0.012550294931463302 5 | 3.3425761669541454 -0.15268954733994392 6 | 1.5925031257351923 -0.3163018132982999 7 | 0.4892411393255752 0.3257304244850525 8 | 0.29324807903251054 0.12465984795875694 9 | 0.17372894655270565 0.004770031329090768 10 | Se p 11 | 10.523947821516055 -0.0450107150946528 12 | 3.5058713048777643 -0.11333900844493622 13 | 1.504148598444112 -0.14147882225418854 14 | 0.38962655579376404 0.1778442221650494 15 | 0.21835315262156046 0.11561274525853762 16 | 0.12405298355715061 0.012645194582080684 17 | Se d 18 | 6.92940655787861 -0.1372045571951526 19 | 0.6330966833265301 0.16101249702791082 20 | 0.28460412516607947 0.1105768492075088 21 | 0.13890005488234416 0.014137023745129776 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/37.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Rb s 4 | 0.9241095330481319 0.0018106407138956287 5 | 0.33277229594435137 0.005777356432589698 6 | 0.1211015216328551 -0.014029066311556274 7 | 0.06953590340277278 -0.05019107675087649 8 | 0.024048155009393234 0.04733674546872807 9 | 0.014506271876277572 0.00924684707744854 10 | Rb p 11 | 3.4120242211567855 0.0007689125192175412 12 | 0.315963905236484 -0.009862442515255476 13 | 0.1519875070958827 -0.018681413894292082 14 | 0.04879771921951959 0.018654410334456594 15 | 0.030059433213855565 0.008507969461423955 16 | 0.018635852626298688 0.0005910079192573178 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/41.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Nb d 4 | 8.737063228876458 -0.20584487059397052 5 | 0.7982510054813801 0.24156338019866677 6 | 0.35884807970285443 0.1658959270823171 7 | 0.17513455905132802 0.0212094545756308 8 | Nb s 9 | 3.0057100715384433 0.004385307066173587 10 | 1.0823576704697975 0.01399255069943128 11 | 0.39388844096205705 -0.033977896970802265 12 | 0.22616882276048603 -0.12156099321379059 13 | 0.07821776437608305 0.11464790491043808 14 | 0.0471823370712175 0.02239553298308254 15 | Nb p 16 | 5.441217658559999 0.0013779451283546416 17 | 0.503873439696 -0.017674188256686606 18 | 0.242377267536 -0.033478403099239384 19 | 0.0778186185984 0.033430010827305234 20 | 0.0479363299344 0.015246877607727412 21 | 0.029718936273599998 0.001059127615698543 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/43.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Tc d 4 | 8.974244032618913 -0.2157231448431908 5 | 0.8199207370729464 0.2531557473598478 6 | 0.3685895538957 0.17385709444013897 7 | 0.1798888516998678 0.022227273520401714 8 | Tc s 9 | 4.513725474582983 0.005948960017913604 10 | 1.6253947564906819 0.018981823485436793 11 | 0.5915089106396112 -0.046093271810145414 12 | 0.33964153313294454 -0.1649055533522089 13 | 0.11746093509562897 0.1555274903576751 14 | 0.07085451082103532 0.030381026524665643 15 | Tc p 16 | 5.904099021875 0.0015259975667420542 17 | 0.54673767328125 -0.01957318017884329 18 | 0.26299616703125 -0.03707546883877108 19 | 0.08443860525 0.037021877089940855 20 | 0.052014246890625 0.016885068680193332 21 | 0.032247109671874996 0.0011729249091037256 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/45.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Rh d 4 | 11.846852354580285 -0.3507160729865643 5 | 1.0823730532907292 0.41157285015737655 6 | 0.4865731317948881 0.2826515322091292 7 | 0.23747032714703306 0.036136419612925894 8 | Rh s 9 | 5.640513192 0.0070311871587449845 10 | 2.031151566 0.022434972354575578 11 | 0.7391707432 -0.054478500423625356 12 | 0.4244282376 -0.19490495912635772 13 | 0.14678339604 0.18382085099611115 14 | 0.0885423372 0.035907903722075765 15 | Rh p 16 | 8.1652272488766 0.002288611866690033 17 | 0.75612508044381 -0.02935483869859595 18 | 0.36371738709621 -0.055603861891249544 19 | 0.116776564534224 0.055523487770738074 20 | 0.07193445510780899 0.025323348734997506 21 | 0.044596978745570996 0.0017590918388173719 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/48.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Cd s 4 | 5.5311599258255875 0.006928701563556245 5 | 1.9917734012343544 0.02210796335269715 6 | 0.7248403565351604 -0.05368442946308193 7 | 0.41619979943163665 -0.19206405185276054 8 | 0.14393768976633825 0.18114150412379726 9 | 0.08682575691059143 0.03538451516736209 10 | Cd p 11 | 5.367198492839953 0.0013545541504867557 12 | 0.49701903798389163 -0.017374164302293986 13 | 0.23908010791874126 -0.03291009847677481 14 | 0.0767600192944228 0.03286252767627556 15 | 0.047284231935003994 0.014988057884548324 16 | 0.029314657120091323 0.001041148648243102 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/55.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Cs s 4 | 0.857651502419211 0.0017120751881044914 5 | 0.30884072653030203 0.00546285551029693 6 | 0.11239241481589725 -0.013265368529469957 7 | 0.06453517672169604 -0.04745883405247296 8 | 0.022318713893347466 0.04475988349353924 9 | 0.013463042447093773 0.008743478111366906 10 | Cs p 11 | 2.481628445839008 0.0005164553117193651 12 | 0.22980640355108692 -0.006624304711170306 13 | 0.11054333046130184 -0.012547741381494457 14 | 0.03549148548135707 0.012529603906081054 15 | 0.02186278282163287 0.0057145460770621145 16 | 0.013554200964671671 0.0003969621660982422 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/57.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | La d 4 | 3.8075560434 -0.41366384955285956 5 | 0.74644773318 0.38850353503185675 6 | 0.41312937492 0.19235101889839382 7 | 0.23658703172999998 0.015725338561142704 8 | La s 9 | 1.2923542961885144 0.0039343554636396905 10 | 0.6056518331783561 0.02586669456286723 11 | 0.17687701635817343 -0.146975119743279 12 | 0.11084917653367388 -0.031077621155470664 13 | 0.06647810337569189 0.12433246154387 14 | 0.04202317368192738 0.023962786348336696 15 | La p 16 | 1.2204439983765003 0.0050881217149287596 17 | 0.25425511477425006 -0.03301534797765327 18 | 0.14878698564600001 -0.02985074850227933 19 | 0.0835858509822 0.029995873744674318 20 | 0.05396979375810001 0.0250359520726974 21 | 0.03430348357522501 0.002296943022251238 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/79.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,4d) -> [1s,1p,1d] 3 | Au d 4 | 4.112270124956603 -0.47332494933935615 5 | 0.806185037858737 0.44453586223665525 6 | 0.4461916165805035 0.2200930450506331 7 | 0.2555208042759807 0.017993341902713147 8 | Au s 9 | 3.1357416824854494 0.007648787779934786 10 | 1.4695410569471776 0.05028748904572377 11 | 0.429170727024132 -0.2857346038598299 12 | 0.2689621447856632 -0.060418061133577304 13 | 0.16130109238815588 0.24171496990925084 14 | 0.10196415776492572 0.046586097542082996 15 | Au p 16 | 2.0508146749125 0.009734601823274501 17 | 0.42724624910625003 -0.06316501149654702 18 | 0.25001928315 -0.05711049520372285 19 | 0.14045633395499998 0.05738814902734827 20 | 0.0906899826525 0.04789881971164786 21 | 0.057643027955625 0.004394514711933854 22 | END 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/80.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Hg s 4 | 2.4676222205490626 0.006390670209408576 5 | 1.1564320448927277 0.042015907277951306 6 | 0.33772910196305955 -0.23873529678447225 7 | 0.2116554972199042 -0.05048014332538728 8 | 0.1269333382909157 0.2019562709556978 9 | 0.08023907798453309 0.03892334240411234 10 | Hg p 11 | 1.9855406460697274 0.009348859845527422 12 | 0.413647709790006 -0.06066204353736046 13 | 0.24206158414422377 -0.05484744266496079 14 | 0.1359858418594039 0.055114094216793405 15 | 0.08780347095750132 0.046000787744572835 16 | 0.055808346004404444 0.004220378283244284 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/81.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Tl s 4 | 4.065699698546575 0.009293704833887438 5 | 1.9053586797673596 0.06110211101088874 6 | 0.556448672169961 -0.34718352051384205 7 | 0.34872748513798707 -0.07341132254763927 8 | 0.20913769981778518 0.29369720391009646 9 | 0.13220337880600835 0.05660471337099901 10 | Tl p 11 | 1.976478469658629 0.009295554069699782 12 | 0.4117597864550776 -0.06031615779862023 13 | 0.24095679448292573 -0.05453471089534114 14 | 0.13536519090935614 0.05479984204061286 15 | 0.08740272844694197 0.045738498254739454 16 | 0.05555363196583534 0.004196314328666753 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/82.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Pb s 4 | 4.703709743366282 0.010367350654983832 5 | 2.2043571466513163 0.06816087038829069 6 | 0.6437693964226493 -0.3872915444521603 7 | 0.403451556003892 -0.0818920910983082 8 | 0.24195663951516014 0.3276262753925479 9 | 0.15294939791496787 0.06314391544932794 10 | Pb p 11 | 2.8641094376130205 0.01477907258308332 12 | 0.59667995807675 -0.09589712107040711 13 | 0.3491698188114971 -0.08670515437556292 14 | 0.19615732058783195 0.08712668841330028 15 | 0.12665505000985458 0.07271998855360928 16 | 0.0805026131321889 0.006671752278538626 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn1/83.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Bi s 4 | 4.863456577376092 0.010630316231000789 5 | 2.279221263362828 0.0698897559194131 6 | 0.6656330165271768 -0.3971151095521215 7 | 0.41715353003382627 -0.08396926603176601 8 | 0.25017394229084927 0.335936444026178 9 | 0.15814384727806502 0.06474554701853857 10 | Bi p 11 | 3.40907002151341 0.01837405760700779 12 | 0.7102116039296973 -0.11922393756362858 13 | 0.4156071503746692 -0.10779604013479491 14 | 0.2334806178613365 0.10832011163178223 15 | 0.15075399298349565 0.09040900579880663 16 | 0.09582002750256546 0.008294645013508632 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/01.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (3s) -> [1s] 3 | H s 4 | 3.3702276975336 0.273591105889083 5 | 0.61389118221498 0.26460540653860526 6 | 0.16614291148416 0.08246594753408232 7 | END 8 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/02.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (3s,4p) -> [1s,1p] 3 | He s 4 | 6.210245201085919 0.4327021999472989 5 | 1.131203915726389 0.4184907296424381 6 | 0.3061479257006968 0.13042528119756325 7 | He p 8 | 4.046087232 0.46731670567763717 9 | 1.0490900013 0.43244960097926627 10 | 0.36983668950000004 0.22684242839671445 11 | 0.1472383589625 0.0342219020886183 12 | END 13 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/03.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | Li s 4 | 6.534626639185819 -0.034908543885239604 5 | 1.125316779018365 -0.042610481974739746 6 | 0.09042400474855403 0.06822900627731843 7 | 0.0344628263831056 0.027192486519310877 8 | Li p 9 | 0.5596087344515149 0.03941602818491963 10 | 0.14509818851904357 0.036475147268786555 11 | 0.051151601509720715 0.019133122018942572 12 | 0.02036433398421661 0.002886461024992816 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/04.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | Be s 4 | 12.435820792242188 -0.056561639679831396 5 | 2.1415512424928997 -0.06904094126533453 6 | 0.17208278000561958 0.11055014157730031 7 | 0.06558500685019325 0.04405946090333116 8 | Be p 9 | 1.6206489948561662 0.14891157585200915 10 | 0.4202100841212163 0.13780109030131063 11 | 0.14813705803441934 0.07228387744809818 12 | 0.05897591543988912 0.010904890209905413 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/05.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | B s 4 | 25.422943336889492 -0.09670201457261843 5 | 4.378041208579195 -0.11803756302221068 6 | 0.3517942915409686 0.18900480011411494 7 | 0.13407751211259977 0.07532735356423709 8 | B p 9 | 3.9378729890110917 0.45174607184065346 10 | 1.0210316639957409 0.41804071230058326 11 | 0.3599452573362937 0.21928421284750627 12 | 0.1433004093730691 0.03308165458590104 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/06.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | C s 4 | 51.04936309557991 -0.1631206321012739 5 | 8.791122740688754 -0.1991102458100073 6 | 0.7064042225892982 0.3188204775365575 7 | 0.26922813413411617 0.1270650418424038 8 | C p 9 | 5.82636561408 0.737164515452096 10 | 1.5106896018720002 0.6821637161485026 11 | 0.53256483288 0.3578305392925371 12 | 0.21202323690600003 0.05398303027584788 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/07.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | N s 4 | 63.59402446694101 -0.1923438841472163 5 | 10.951417231523665 -0.23478107924953728 6 | 0.8799931025737698 0.3759375390170089 7 | 0.3353871529652111 0.1498288927186277 8 | N p 9 | 7.296504048149508 0.9765866631566743 10 | 1.8918745450712575 0.9037222673034575 11 | 0.6669443211082412 0.47404958461536373 12 | 0.2655220267413087 0.07151606771501186 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/08.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | O s 4 | 69.13796190619655 -0.20478756370077797 5 | 11.906129132707308 -0.24997023136827334 6 | 0.956708277443407 0.40025880240639616 7 | 0.36462520496073686 0.15952206667693555 8 | O p 9 | 8.212419325778164 1.132155679918683 10 | 2.1293576997098116 1.047684078225482 11 | 0.7506644820236091 0.5495650821715898 12 | 0.2988524654328307 0.08290848659276662 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/09.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | F s 4 | 67.81915947406966 -0.2018507892454029 5 | 11.67902044126606 -0.24638551080799964 6 | 0.938459125048083 0.39451885509121826 7 | 0.35767000128016835 0.15723442614828523 8 | F p 9 | 9.582404035496925 1.3729678021928444 10 | 2.484574277724469 1.2705288961470318 11 | 0.8758893179344147 0.6664588416720678 12 | 0.3487066304313938 0.10054331276117576 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/10.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ne s 4 | 110.48079659673168 -0.29105914372051517 5 | 19.025707363918745 -0.35527607332628425 6 | 1.5287967664716673 0.5688772413212805 7 | 0.5826622884539828 0.22672449094299862 8 | Ne p 9 | 9.6127476817987 1.3784045024445881 10 | 2.4924419321058204 1.2755599571511556 11 | 0.8786629095680434 0.669097896241671 12 | 0.34981084505412285 0.10094144580765124 13 | Ne d 14 | 4.145459266074148 3.3432795090417113 15 | 1.2998148871783222 1.5230295765963924 16 | 0.5063099329359255 0.20291756990636653 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/11.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | Na s 4 | 0.8827946275873734 -0.02139073406984328 5 | 0.24866156493258737 -0.043279681762188625 6 | 0.044588885354381165 0.05199503858098166 7 | 0.021937913596666327 0.01458330453394601 8 | Na p 9 | 0.6096278121481301 -0.011012748644710003 10 | 0.06299891376469492 0.012395270586130372 11 | 0.02847335657736565 0.009747719223638873 12 | 0.013764648865130834 0.0014415213375404516 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/12.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Mg s 4 | 2.122107943519713 -0.04129586150765734 5 | 0.5977456881830192 -0.08355354885490002 6 | 0.10718509701607462 0.10037897275122594 7 | 0.052735505238591926 0.028153784829986348 8 | Mg p 9 | 0.9547442588816266 -0.01929405807671304 10 | 0.09866323358949076 0.02171620167506964 11 | 0.04459241061778162 0.01707775841290284 12 | 0.021556955272755713 0.002525509053426592 13 | Mg d 14 | 0.883719966025 0.2235996981940422 15 | 0.27709170304400005 0.10186074862917018 16 | 0.10793404735490002 0.01357119776154676 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/13.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Al s 4 | 2.768277436587075 -0.05040668502206279 5 | 0.7797557642943217 -0.10198739694105978 6 | 0.1398223339741434 0.1225248990475972 7 | 0.06879315904019535 0.03436516184172368 8 | Al p 9 | 3.586719573919298 -0.10091054242397893 10 | 0.37065145754961143 0.11357868218841423 11 | 0.16752179499711892 0.0893189943753545 12 | 0.08098373225251522 0.013208755123710274 13 | Al d 14 | 0.5229112225 0.08926258917419945 15 | 0.1639595876 0.0406635350194953 16 | 0.06386630021 0.005417718629206276 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/14.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Si s 4 | 4.761916200982502 -0.07571243936316661 5 | 1.3413148399534807 -0.153188304355413 6 | 0.24051860865200406 0.18403628378971876 7 | 0.11833613720239851 0.051617562849215 8 | Si p 9 | 5.476049847310684 -0.1712572646046622 10 | 0.5658947725601312 0.19275661354851656 11 | 0.2557651026262878 0.15158502061849558 12 | 0.1236424943451722 0.02241683789405443 13 | Si d 14 | 0.81704878515625 0.19491915746205735 15 | 0.25618685562500004 0.0887953403408542 16 | 0.099791094078125 0.011830456189328329 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/15.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | P s 4 | 4.995727250948954 -0.07848378999131231 5 | 1.4071736702706543 -0.15879555340287246 6 | 0.25232812105245167 0.19077268107096076 7 | 0.12414646550732715 0.05350695336983156 8 | P p 9 | 6.712865850582864 -0.22090203794129712 10 | 0.6937072889516994 0.24863370822735398 11 | 0.3135319931453903 0.19552712145261963 12 | 0.15156828391147797 0.02891512477691127 13 | P d 14 | 0.7127977035174656 0.1535011226661929 15 | 0.223498774710177 0.0699273719798478 16 | 0.08705828095292989 0.009316623005969056 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/16.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | S s 4 | 5.9405971566712825 -0.08937241731159805 5 | 1.6733203164693664 -0.18082641609838965 6 | 0.3000523533761107 0.21723996338879178 7 | 0.14762698261069515 0.06093036238655329 8 | S p 9 | 7.604023943064284 -0.2581482032455467 10 | 0.785799530644415 0.2905556944758717 11 | 0.3551545399327783 0.22849483671210347 12 | 0.17168954147534055 0.033790487300818996 13 | S d 14 | 1.515759376392391 0.5748089298838543 15 | 0.47526859543376815 0.2618539666627406 16 | 0.18512883107762873 0.034887550052894935 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/17.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Cl s 4 | 9.346748661898678 -0.12555278505223622 5 | 2.63274953955161 -0.25402983196719575 6 | 0.47209293248713996 0.305184566430756 7 | 0.2322716497662368 0.08559661830788402 8 | Cl p 9 | 8.96653868620652 -0.3172092150694549 10 | 0.9266017497949517 0.3570311263835673 11 | 0.4187923322879276 0.28077153700708535 12 | 0.20245345453703623 0.04152131922185704 13 | Cl d 14 | 3.2059774565484096 2.132314979300093 15 | 1.0052389755903053 0.9713751935220112 16 | 0.3915653554488649 0.12941908467549576 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/18.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ar s 4 | 8.213104089441346 -0.11394923730054995 5 | 2.313429706087089 -0.23055247712908664 6 | 0.4148339208277 0.27697950759288453 7 | 0.20409998231073084 0.07768580655245252 8 | Ar p 9 | 8.56169648014778 -0.29940879030403195 10 | 0.8847653723863598 0.3369960662333969 11 | 0.3998837190964466 0.26501583892727865 12 | 0.19331261368112485 0.039191320331982596 13 | Ar d 14 | 1.9894529678474966 0.9251336532565593 15 | 0.6237959219891702 0.42144424730383273 16 | 0.24298388527743578 0.056150217847393866 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/19.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | K s 4 | 0.24877747859491603 -0.02813527106587221 5 | 0.12761993026440352 -0.04330084751159854 6 | 0.03898765064060293 0.05571561692271002 7 | 0.021707645110819653 0.01417888743741005 8 | K p 9 | 0.5956062327766936 -0.004501238283622308 10 | 0.1726881551427785 -0.009541835644326861 11 | 0.030139910750393985 0.011548603399226653 12 | 0.014789408806830646 0.0030273101237576036 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/20.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ca s 4 | 0.5205756701018581 -0.048950339405371815 5 | 0.2670492163959971 -0.07533572991958978 6 | 0.08158303747011196 0.09693520820044692 7 | 0.04542401492177998 0.02466872811805512 8 | Ca p 9 | 0.9227068246530721 -0.007779696015963921 10 | 0.2675266485109645 -0.016491590995581465 11 | 0.04669242834174596 0.01995997949759945 12 | 0.022911594418729316 0.005232238558570931 13 | Ca d 14 | 0.9958321321289998 0.2755791031020007 15 | 0.31224463862543994 0.12553994471032343 16 | 0.12162698211992398 0.01672604452221298 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/21.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Sc d 4 | 3.113204254276 2.025507577026138 5 | 0.9761498007353601 0.9227191262614878 6 | 0.380234404930256 0.12293649820349153 7 | Sc s 8 | 0.5985346681071394 -0.05435128172339635 9 | 0.30704126851063773 -0.08364790786819312 10 | 0.0938005347921685 0.10763056750614482 11 | 0.05222650472693361 0.027390555571002763 12 | Sc p 13 | 1.5506324732558299 -0.014885692901038855 14 | 0.4495853911109563 -0.03155505800046954 15 | 0.07846782283105451 0.038191482610967255 16 | 0.03850352178017828 0.010011380420011295 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/22.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ti d 4 | 1.7896520503959352 0.7687154317893141 5 | 0.5611480486640579 0.35018799218997204 6 | 0.21858099463915953 0.04665654395522597 7 | Ti s 8 | 0.7005935665969306 -0.06116351220002563 9 | 0.35939628706654636 -0.0941320916669478 10 | 0.10979489530083737 0.12112066762767786 11 | 0.06113188620008932 0.030823607589576817 12 | Ti p 13 | 1.368174994305256 -0.012729461226106124 14 | 0.3966842566062237 -0.02698422505253176 15 | 0.06923478961433534 0.032659346145041436 16 | 0.03397294755585608 0.008561205697548547 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/23.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | V d 4 | 1.4646011135414427 0.5412892790952518 5 | 0.45922784641470527 0.24658410381993653 6 | 0.1788805640049886 0.03285310271944935 7 | V s 8 | 0.620292328285123 -0.05582646320423134 9 | 0.31820269313120064 -0.08591824705220233 10 | 0.09721032919384519 0.11055183476833852 11 | 0.05412501888606512 0.02813397944339199 12 | V p 13 | 1.313332091813172 -0.012094868679936638 14 | 0.3807832818802187 -0.025639000162150847 15 | 0.06645953291714139 0.031031203582031142 16 | 0.032611151690612544 0.008134410154093333 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/24.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Cr d 4 | 1.2859881130526538 0.43110713965180525 5 | 0.4032234758063838 0.1963906764588073 6 | 0.15706548140628637 0.026165689380994422 7 | Cr s 8 | 0.6313290364902586 -0.05656979831543929 9 | 0.32386439506436254 -0.08706225736669598 10 | 0.09893996857339993 0.11202384384208437 11 | 0.05508805197998462 0.028508586279253498 12 | Cr p 13 | 1.7418484289587306 -0.017214559460948325 14 | 0.5050259301903676 -0.036491846624408485 15 | 0.08814406784291201 0.044166539823106726 16 | 0.043251576423755676 0.011577660823194245 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/25.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Mn d 4 | 1.7689252940594626 0.7532031999832771 5 | 0.5546491435440521 0.34312140150387493 6 | 0.2160495109271903 0.04571504194398446 7 | Mn s 8 | 0.4843050219108588 -0.04636945981592795 9 | 0.24844279905097202 -0.07136369519894825 10 | 0.0758988116785905 0.0918243529258547 11 | 0.042259136962100805 0.023368083062865946 12 | Mn p 13 | 2.2958298038054155 -0.024311265908095424 14 | 0.6656455079267232 -0.05153561953043185 15 | 0.11617760455964364 0.06237420692152191 16 | 0.057007404642312076 0.01635055439582586 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/26.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Fe d 4 | 1.9097284056068595 0.861233390437437 5 | 0.5987981675250932 0.3923345094064764 6 | 0.23324664383551713 0.05227184452785318 7 | Fe s 8 | 0.3389044373050749 -0.03547731537326419 9 | 0.1738540035836445 -0.05460042732490306 10 | 0.053112073797143146 0.07025489493792732 11 | 0.029571878021481552 0.017878941350210724 12 | Fe p 13 | 2.5010806535903765 -0.02705780625665111 14 | 0.7251552790478414 -0.05735780332634075 15 | 0.12656406788646482 0.06942086901911658 16 | 0.062103957630462676 0.018197741520476436 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/27.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Co d 4 | 2.830327491220801 1.7144891950252832 5 | 0.8874533730885937 0.7810348329287318 6 | 0.34568496040821506 0.10405949611582792 7 | Co s 8 | 0.6951119951488165 -0.060804244192520146 9 | 0.3565843051705213 -0.09357916970744833 10 | 0.10893584007691749 0.12040921762487188 11 | 0.06065357920736102 0.030642552975730857 12 | Co p 13 | 2.5173795340017744 -0.027278396208882335 14 | 0.7298809240029241 -0.05782541533360521 15 | 0.12738885240666822 0.06998682569851342 16 | 0.06250867267915186 0.018346099406353872 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/28.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ni d 4 | 3.089660036100099 1.998776627549326 5 | 0.9687674762864235 0.910541853450888 6 | 0.3773588076174984 0.12131408545144517 7 | Ni s 8 | 0.7005573454822298 -0.061161140541534084 9 | 0.35937770605930114 -0.09412844162844446 10 | 0.10978921883778393 0.1211159710880327 11 | 0.06112872564428706 0.030822412382368294 12 | Ni p 13 | 2.5890928026728504 -0.028253189570235624 14 | 0.7506732384290722 -0.05989180628097111 15 | 0.13101781294875112 0.07248780458857317 16 | 0.06428937407024739 0.01900169718311092 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/29.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Cu d 4 | 2.950601835895324 1.844013558482969 5 | 0.925165571838918 0.8400396023183009 6 | 0.3603747912514307 0.11192086965801075 7 | Cu s 8 | 0.7797831172314087 -0.06627857744133835 9 | 0.40001959825500566 -0.10200429803408748 10 | 0.1222052410924297 0.13124991126824603 11 | 0.06804175067563378 0.03340136609496953 12 | Cu p 13 | 5.87945109660922 -0.07875967940739755 14 | 1.7046691375143748 -0.16695670590015815 15 | 0.2975222916774724 0.20206979591276247 16 | 0.14599176610719486 0.05296986291115537 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/30.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | Zn s 4 | 0.89864916718441 -0.07372001915715681 5 | 0.46099648849235664 -0.11345685280950436 6 | 0.14083356731701577 0.14598602363839225 7 | 0.07841367840268586 0.037151511747151346 8 | Zn p 9 | 2.0657647629529814 -0.021305122864156527 10 | 0.5989411900715569 -0.04516312355460934 11 | 0.10453545003457863 0.05466149508795586 12 | 0.051294694206989074 0.014328771344817014 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/31.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ga s 4 | 0.9602014985355446 -0.07747553641610845 5 | 0.49257211293798436 -0.11923668268128029 6 | 0.1504798616857284 0.15342298631973572 7 | 0.08378456716745894 0.03904412036496973 8 | Ga p 9 | 3.780917654658851 -0.04535545052884537 10 | 1.096227102066933 -0.09614559977757305 11 | 0.19132862350137908 0.11636622572430579 12 | 0.09388339775933449 0.030503831590774286 13 | Ga d 14 | 0.19599332339475 0.02193671007949681 15 | 0.08864813703375 0.014323244926287533 16 | 0.043547157449775 0.0017735978901409026 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/32.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ge s 4 | 1.2845023455698714 -0.0963704714348354 5 | 0.6589346459010207 -0.14831643450140353 6 | 0.20130330518245143 0.19084018265021124 7 | 0.11208217568218418 0.048566301833932984 8 | Ge p 9 | 5.000452103123343 -0.06432718567282167 10 | 1.4498149969695666 -0.13636235064148075 11 | 0.25304164363280485 0.16504106388387046 12 | 0.1241654742719829 0.043263281823741895 13 | Ge d 14 | 0.21510378349900006 0.02581566678930801 15 | 0.09729183293500002 0.01685595137186437 16 | 0.0477932521671 0.002087214171321514 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/33.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | As s 4 | 1.3309914848766635 -0.09897471618542406 5 | 0.6827830294037956 -0.1523244287575849 6 | 0.20858894185709123 0.19599730740500984 7 | 0.11613869134139516 0.04987872185972946 8 | As p 9 | 5.6713171578388115 -0.07529010113480064 10 | 1.6443234528473416 -0.15960180852609476 11 | 0.286989933227456 0.19316807134097402 12 | 0.14082362356996672 0.050636396258652454 13 | As d 14 | 0.19234482772888034 0.021227075135261196 15 | 0.08699791580093978 0.013859899462099663 16 | 0.042736509349806585 0.0017162234235365002 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/34.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Se s 4 | 1.6137215242425993 -0.11435739429057445 5 | 0.8278202253401892 -0.1759987341300707 6 | 0.2528975346712813 0.226459263806472 7 | 0.14080894441811087 0.05763088677856702 8 | Se p 9 | 6.903790915930809 -0.09627033860402279 10 | 2.001662929559283 -0.204076232028324 11 | 0.349357730988603 0.24699602411459615 12 | 0.17142699413433654 0.06474666576393692 13 | Se d 14 | 0.308600219369985 0.048550383393555344 15 | 0.1395804411166413 0.031700242656760635 16 | 0.06856693947106066 0.00392533143029608 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/35.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Br s 4 | 1.3994582886904452 -0.10276915279243226 5 | 0.7179056971689475 -0.15816415642638232 6 | 0.2193188513434597 0.20351134115782532 7 | 0.12211291813819355 0.05179094404565386 8 | Br p 9 | 7.644707890897058 -0.1093538507947896 10 | 2.2164820138465693 -0.23181098302541633 11 | 0.38685091066005733 0.2805637412269905 12 | 0.18982459213060274 0.07354598861994457 13 | Br d 14 | 0.6051643130481947 0.1577711358132625 15 | 0.2737169206676586 0.10301429030892165 16 | 0.13445960896441728 0.012755903350570006 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/36.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Kr s 4 | 1.9392811876306328 -0.13125727860742917 5 | 0.9948285163364008 -0.20200805574117198 6 | 0.303918256042578 0.25992570805829684 7 | 0.16921639381883716 0.0661476541085464 8 | Kr p 9 | 7.2933055904118795 -0.10310707704745888 10 | 2.1145975612598127 -0.2185689183648539 11 | 0.36906863540627016 0.2645367042236154 12 | 0.18109897444640277 0.06934471772190645 13 | Kr d 14 | 0.631656894768003 0.17005579353112446 15 | 0.2856995636169046 0.11103537280902738 16 | 0.14034591471923066 0.013749126260046632 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/37.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | Rb s 4 | 0.8901920301292076 0.007208704304312713 5 | 0.1230467374078515 -0.08301488477168112 6 | 0.03566110415823698 0.0689808191257415 7 | 0.020435852824780092 0.00668340427310702 8 | Rb p 9 | 0.30003691738137006 -0.00570207451815386 10 | 0.1392248018889972 -0.016495782719993822 11 | 0.037428952140558955 0.01767965454542861 12 | 0.020822653851906087 0.0038439349082197904 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/38.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Sr s 4 | 1.732190765940136 0.011876575241832594 5 | 0.23943195973795078 -0.13676972775719004 6 | 0.06939158432721709 0.11364814729603792 7 | 0.039765347654323234 0.01101112632316645 8 | Sr p 9 | 0.3419591726685803 -0.006714788565732096 10 | 0.158677800333462 -0.019425507828487273 11 | 0.0426586622057868 0.020819640607954295 12 | 0.023732071193463607 0.004526635014494604 13 | Sr d 14 | 0.39998637427500006 0.07644135125856777 15 | 0.180914565375 0.04991123065423484 16 | 0.08887174989749999 0.006180335101316401 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/39.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Y d 4 | 1.2674506832274772 0.5752791482648397 5 | 0.5732702517828683 0.3756198678709249 6 | 0.2816109932028955 0.046511709363302116 7 | Y s 8 | 2.296423466374963 0.01467348989278451 9 | 0.31742298928833895 -0.1689787819316124 10 | 0.0919947535521417 0.14041210590813205 11 | 0.05271825672871782 0.01360422912508112 12 | Y p 13 | 0.5382268774552665 -0.011837806774079694 14 | 0.24975103410289837 -0.03424611302514383 15 | 0.06714263102306664 0.03670389323656616 16 | 0.03735310994679343 0.007980211158372979 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/40.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Zr d 4 | 0.8909268793498986 0.3104365646015836 5 | 0.4029678497189902 0.2026948860038796 6 | 0.19795232010605301 0.025099006824846004 7 | Zr s 8 | 2.493318885658193 0.015607300961055991 9 | 0.344638846242075 -0.17973247842942824 10 | 0.09988238657702946 0.14934783827816608 11 | 0.05723832169690388 0.014469993154301527 12 | Zr p 13 | 0.5056477605548251 -0.010949004400154073 14 | 0.234633490782664 -0.03167485745936448 15 | 0.06307845712776447 0.033948103413032 16 | 0.03509210926747903 0.00738104352898404 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/41.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Nb d 4 | 0.517897997777383 0.1201369678500131 5 | 0.23424620737720495 0.0784416263414801 6 | 0.11507017311355534 0.009713155342553367 7 | Nb s 8 | 2.3889394394959296 0.01511465680271424 9 | 0.33021100385750457 -0.17405922616220523 10 | 0.09570094462339694 0.1446336766000966 11 | 0.054842116240655894 0.014013248095274392 12 | Nb p 13 | 0.5079620067119096 -0.011011679381215144 14 | 0.23570736017698563 -0.03185617267477802 15 | 0.0633671542968028 0.03414243128620749 16 | 0.03525271865874212 0.007423294563551487 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/42.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Mo d 4 | 0.5617707234526792 0.13850890296964713 5 | 0.2540899210830768 0.09043730507064061 6 | 0.12481811992950329 0.011198538759114248 7 | Mo s 8 | 2.3134361897575575 0.014754944456198656 9 | 0.3197745719084919 -0.1699168064240177 10 | 0.09267628346931465 0.1411915528473658 11 | 0.053108812361017665 0.013679748074701579 12 | Mo p 13 | 0.5330382684592242 -0.011695330711724027 14 | 0.24734338685115945 -0.03383393774403574 15 | 0.06649536334852879 0.03626213689763696 16 | 0.036993018895197446 0.007884163885063763 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/43.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Tc d 4 | 0.654018108182693 0.1807304639098237 5 | 0.2958135811593995 0.1180052382896494 6 | 0.14531428437831476 0.01461218060105769 7 | Tc s 8 | 3.165094049908279 0.01866527529622048 9 | 0.4374949260932943 -0.21494787586452135 10 | 0.12679370828338302 0.1786099033595348 11 | 0.0726600486089777 0.01730513215791731 12 | Tc p 13 | 0.7180413318708908 -0.01697271523891006 14 | 0.333189538975192 -0.04910111606889979 15 | 0.08957409268199454 0.052625012382162786 16 | 0.04983228809108394 0.011441802871289656 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/44.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ru d 4 | 0.7859882780592009 0.24930292936018836 5 | 0.35550392928425456 0.16277859830059094 6 | 0.17463633304173254 0.02015631094712079 7 | Ru s 8 | 2.633374806392965 0.016260314542185083 9 | 0.3639980670818359 -0.18725253264490532 10 | 0.10549302856017051 0.15559659115038052 11 | 0.060453540533405306 0.015075421477378125 12 | Ru p 13 | 0.7204330893627607 -0.017043413653624034 14 | 0.33429937561089124 -0.04930564262919932 15 | 0.08987245922127356 0.05284421743552941 16 | 0.049998276792692975 0.011489462736731543 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/45.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Rh d 4 | 1.0742182199317 0.4306864023354316 5 | 0.4858708567988248 0.2812102090384878 6 | 0.23867726281963653 0.03482128777406987 7 | Rh s 8 | 2.823789910875298 0.017134392921286455 9 | 0.3903181829295654 -0.19731835208476042 10 | 0.11312106009091837 0.16396073538840134 11 | 0.06482483899386363 0.015885805552977066 12 | Rh p 13 | 0.7749997080208791 -0.018672026012249012 14 | 0.3596196819876315 -0.05401712711040748 15 | 0.09667952608508495 0.05789383644651134 16 | 0.05378521682028543 0.01258735787600861 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/46.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Pd d 4 | 0.9848306865624302 0.36994061332656647 5 | 0.44544071270014995 0.2415471596996638 6 | 0.2188165200032163 0.029909949527330414 7 | Pd s 8 | 2.875638978067278 0.017369815537763386 9 | 0.39748501698298594 -0.20002946084362405 10 | 0.11519813438844073 0.1662135181687393 11 | 0.06601512139403705 0.01610407286628698 12 | Pd p 13 | 0.704524407691385 -0.016574276301821463 14 | 0.3269173405155329 -0.047948454504678974 15 | 0.08788788582245927 0.05138962642872653 16 | 0.04889420941800334 0.011173203551131224 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/47.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Ag d 4 | 1.4374214185197751 0.717003798148586 5 | 0.6501483248362613 0.4681568465254654 6 | 0.31937627134310986 0.05797024344174198 7 | Ag s 8 | 2.7823792197255197 0.016945589281812414 9 | 0.38459419274843015 -0.19514410388234285 10 | 0.11146214727168938 0.16215405430466634 11 | 0.06387418704342271 0.015710760080507893 12 | Ag p 13 | 0.6357977392018852 -0.014578513529863566 14 | 0.29502640893134 -0.04217482440881537 15 | 0.079314383574388 0.04520163357621175 16 | 0.044124557600348675 0.009827801599046905 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/48.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p) -> [1s,1p] 3 | Cd s 4 | 2.933602815322624 0.017631750044089064 5 | 0.4054970647440458 -0.2030458784885182 6 | 0.1175201664532234 0.1687199958991176 7 | 0.06734577860868075 0.016346920141601613 8 | Cd p 9 | 0.5166589819023051 -0.011247849582391093 10 | 0.23974297905510278 -0.03253939986010022 11 | 0.06445208301494178 0.03487469242334658 12 | 0.03585629139748625 0.007582503791296802 13 | END 14 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/49.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | In s 4 | 3.3157333791529786 0.01932765372309363 5 | 0.45831703790907524 -0.22257577492388836 6 | 0.1328283217473369 0.18494826938595016 7 | 0.07611822735904071 0.01791924290815705 8 | In p 9 | 1.1253234118920403 -0.029761938365816955 10 | 0.5221788386879616 -0.08609962339940035 11 | 0.14038164534539704 0.09227883417425796 12 | 0.0780977890380394 0.020063391570282307 13 | In d 14 | 0.5416971627375 -0.011316635158898644 15 | 0.08080322387602501 0.011890917037008472 16 | 0.03962615742225 0.002698478466162149 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/50.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Sn s 4 | 5.600261915372297 0.028635230887907034 5 | 0.7740958512243561 -0.3297611182564281 6 | 0.22434656424469665 0.2740134147714757 7 | 0.12856341599256732 0.02654857466731541 8 | Sn p 9 | 1.4212395882389923 -0.03984727621570101 10 | 0.6594915113657941 -0.11527594182522136 11 | 0.1772965440144466 0.12354908302705882 12 | 0.09863446220156251 0.0268622122624593 13 | Sn d 14 | 0.5945157069500001 -0.013317698113326039 15 | 0.08868199627210002 0.013993527330865728 16 | 0.04348993240900001 0.0031756366687671934 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/51.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Sb s 4 | 4.579965439527479 0.024625841833839424 5 | 0.6330654349857255 -0.2835893020357049 6 | 0.18347347432037653 0.2356471662102879 7 | 0.1051407971504506 0.022831350766139062 8 | Sb p 9 | 1.8828710575306293 -0.05663569637148547 10 | 0.8737003174646851 -0.16384390252445277 11 | 0.23488406464855058 0.175602676464466 12 | 0.13067182739015523 0.038179776437607 13 | Sb d 14 | 0.7752064980327473 -0.021189650375058988 15 | 0.11563506054589327 0.022264955184573037 16 | 0.05670780066589084 0.005052722336607186 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/52.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Te s 4 | 5.0969024632861055 0.026682356181998573 5 | 0.7045190226005142 -0.3072719632237363 6 | 0.20418197813031258 0.2553261595898594 7 | 0.1170079545498241 0.024738006414917708 8 | Te p 9 | 1.8875505778181392 -0.056811697651950106 10 | 0.8758717345377914 -0.16435306438681396 11 | 0.23546782461519278 0.17614837993225843 12 | 0.13099658752964144 0.03829842403923259 13 | Te d 14 | 0.9263329558767329 -0.028939150915090677 15 | 0.13817810829797422 0.03040771729591579 16 | 0.06776298282510548 0.006900609101282439 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/53.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | I s 4 | 4.011623862271794 0.022296391916552298 5 | 0.554506456195055 -0.25676353580899197 6 | 0.16070570343724483 0.21335642481994915 7 | 0.09209356190917939 0.02067164842935832 8 | I p 9 | 2.1116436930411977 -0.06536425560776801 10 | 0.9798566702714224 -0.1890951362924269 11 | 0.2634229527971404 0.20266614459093102 12 | 0.1465487182794516 0.044063953054378685 13 | I d 14 | 1.405271371251868 -0.060010007491115305 15 | 0.20961981163792534 0.06305531727829912 16 | 0.10279822086716776 0.014309528468068398 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/54.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (4s,4p,3d) -> [1s,1p,1d] 3 | Xe s 4 | 6.3415912360541835 0.03143352737074129 5 | 0.8765660499762423 -0.3619860855006122 6 | 0.25404422635087687 0.30079059627233234 7 | 0.14558187535795875 0.029142958606687964 8 | Xe p 9 | 2.119208313472747 -0.06565708258927276 10 | 0.9833668475860667 -0.1899422683749831 11 | 0.2643666227247115 0.2035740737767216 12 | 0.14707370525152808 0.0442613562718728 13 | Xe d 14 | 1.6919860368095572 -0.08304962750643213 15 | 0.25238811633518343 0.08726412195562466 16 | 0.12377193321825561 0.019803380448531246 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/55.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Cs s 4 | 0.8713843930814016 0.0029274853811414535 5 | 0.4083675479930288 0.01924695693896249 6 | 0.11926131402501534 -0.10936162693391244 7 | 0.07474130174847869 -0.02312431666485147 8 | 0.0448236075309027 0.0925136193043143 9 | 0.028334596636678908 0.01783029199432705 10 | Cs p 11 | 0.4544780079981194 0.0014801347759292242 12 | 0.09468140958507693 -0.009604165823657657 13 | 0.05540640368783095 -0.008683583731125322 14 | 0.031126320504465167 0.008725800668959914 15 | 0.020097672971376972 0.007282959289784916 16 | 0.012774186200598598 0.000668180801490444 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/56.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Ba s 4 | 1.354423863976981 0.00407524149706331 5 | 0.6347402554682368 0.026792959621635287 6 | 0.1853721171130085 -0.15223817790463695 7 | 0.11617307300497785 -0.032190485209901004 8 | 0.0696709330479386 0.12878470473709325 9 | 0.04404147488248022 0.02482087401977237 10 | Ba p 11 | 0.6584136537295342 0.002352522073792752 12 | 0.1371673254328975 -0.015264834302900645 13 | 0.080268642376793 -0.013801663699358126 14 | 0.045093478781895714 0.013868763182296405 15 | 0.029116001345878925 0.011575515129017054 16 | 0.01850628294822205 0.0010620046973789682 17 | Ba d 18 | 1.10550441375 -0.03943430350820739 19 | 0.1649045385225 0.04143546423864222 20 | 0.080869709025 0.009403203103293853 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/57.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | La d 4 | 4.061328907407831 -0.384425880070458 5 | 0.6058153734478273 0.4039342244944884 6 | 0.2970937817270135 0.0916672619236867 7 | La s 8 | 1.7387603114318946 0.004914928349264411 9 | 0.8148565553442353 0.032313539430722515 10 | 0.23797401142636854 -0.1836062321614691 11 | 0.14913878437213401 -0.03882320310311202 12 | 0.0894410209876834 0.1553202667179635 13 | 0.056538850665054985 0.02993511365184367 14 | La p 15 | 1.1379740525330189 0.004662035982337425 16 | 0.23707414983546232 -0.030250601079295468 17 | 0.13873289495051275 -0.027351009157075515 18 | 0.07793764376175139 0.027483981428553565 19 | 0.0503228538130184 0.0229394098558086 20 | 0.03198546944556822 0.0021045941152891775 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/58.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Ce d 4 | 4.0470796913855 -0.38206865238651483 5 | 0.6036898637137691 0.40145737528679193 6 | 0.29605142500801 0.0911051753974669 7 | Ce s 8 | 1.7263438317806352 0.004888581671304373 9 | 0.8090376683063807 0.0321403213578166 10 | 0.23627464006909918 -0.1826220033128556 11 | 0.14807378497618784 -0.03861508970717859 12 | 0.08880232305457558 0.15448766596428254 13 | 0.05613510698389738 0.029774645229308002 14 | Ce p 15 | 1.14884898222027 0.0047177926713186085 16 | 0.2393397240850568 -0.030612390083555034 17 | 0.14005868131140328 -0.02767811982646334 18 | 0.07868244668059868 0.027812682410331094 19 | 0.05080375888783997 0.02321375899116232 20 | 0.032291135229827544 0.002129764491485839 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/59.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Pr d 4 | 4.0535914793431305 -0.38314511730041984 5 | 0.6046612061840057 0.4025884672416678 6 | 0.2965277744380225 0.09136186100665772 7 | Pr s 8 | 1.7355020214863892 0.0049080191095513545 9 | 0.8133295829928128 0.032268114152053384 10 | 0.2375280682313093 -0.1833481247424658 11 | 0.14885931088840557 -0.03876862675985601 12 | 0.08927341606969448 0.15510192275060722 13 | 0.056432901634909084 0.029893031883532813 14 | Pr p 15 | 1.1588539956933777 0.004769205924648673 16 | 0.2414240686779319 -0.030945995791998485 17 | 0.1412784142921804 -0.027979748635840445 18 | 0.07936767071902284 0.028115777647059945 19 | 0.051246195013060734 0.02346673638014582 20 | 0.032572349948242485 0.002152974100080939 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/60.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Nd d 4 | 4.060105677053243 -0.38422327901787046 5 | 0.6056329081092712 0.4037213421072679 6 | 0.29700430014592183 0.09161895122267415 7 | Nd s 8 | 1.7446844388986869 0.004927482241393856 9 | 0.8176328518063022 0.032396075870627004 10 | 0.23878481229880893 -0.18407520600382307 11 | 0.14964691488503684 -0.03892236676720673 12 | 0.08974575534675945 0.15571699149914692 13 | 0.05673148409242479 0.030011575028482895 14 | Nd p 15 | 1.1689023859640804 0.004820953893568757 16 | 0.2435174499596397 -0.03128177337295153 17 | 0.14250343543281552 -0.028283341138591503 18 | 0.0800558655504901 0.028420846124041534 19 | 0.05169054932283008 0.023721360727268156 20 | 0.03285478387480285 0.0021763348101398036 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/61.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Pm d 4 | 4.06662793184805 -0.385304074834693 5 | 0.6066058118839521 0.40485698474408804 6 | 0.29748141524458865 0.0918766695459268 7 | Pm s 8 | 1.7538910840175281 0.004946971032958015 9 | 0.8219474747468486 0.03252420629083136 10 | 0.24004487227159801 -0.18480324583150662 11 | 0.15043659696608164 -0.0390763094616598 12 | 0.09021934088577047 0.15633287113942873 13 | 0.05703085435644448 0.030130274457844365 14 | Pm p 15 | 1.1789941530323793 0.004873037301309917 16 | 0.24561986793018042 -0.03161972751925097 17 | 0.14373374473330877 -0.028588901577733795 18 | 0.08074703117500054 0.028727892104921354 19 | 0.05213682181714805 0.023977635591166276 20 | 0.033138437009508664 0.0021998469481523675 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/62.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Sm d 4 | 4.073155421195446 -0.38638704048698846 5 | 0.6075794964800105 0.40599490732836857 6 | 0.29795891326053703 0.09213490527158903 7 | Sm s 8 | 1.7631239793788716 0.004966489723418717 9 | 0.8262743996602672 0.0326525332834176 10 | 0.24130852496241045 -0.18553240258772907 11 | 0.1512285306106286 -0.03923048832861643 12 | 0.0906942767250357 0.15694969563673708 13 | 0.05733107819328326 0.030249155990952313 14 | Sm p 15 | 1.1891275121805696 0.004925447629016704 16 | 0.2477309507792904 -0.03195980295451138 17 | 0.14496912461483807 -0.028896379975254627 18 | 0.08144104536068744 0.02903686536870888 19 | 0.05258493357322378 0.024235519055064474 20 | 0.03342325918862069 0.002223506668431226 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/63.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Eu d 4 | 4.079685313492296 -0.38747170795176483 5 | 0.6085535395163117 0.4071346180864957 6 | 0.29843658705671794 0.0923935467984694 7 | Eu s 8 | 1.7723790852122672 0.004986029738934631 9 | 0.8306117333394196 0.03278100047906755 10 | 0.24257521747135954 -0.18626235598080154 11 | 0.15202236931522348 -0.039384835642982834 12 | 0.09117035506064385 0.15756719404280423 13 | 0.05763202424269746 0.030368167407530792 14 | Eu p 15 | 1.19930602522206 0.004978204018620671 16 | 0.24985144053960545 -0.03230212388518197 17 | 0.14621000930583286 -0.02920588863212023 18 | 0.08213815204926812 0.0293478787623434 19 | 0.05303504209958314 0.02449510530626954 20 | 0.03370935052538293 0.0022473226122645775 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/64.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Gd d 4 | 4.086223269676868 -0.38855902016799576 5 | 0.6095287854168144 0.40827710780848375 6 | 0.2989148507413206 0.09265281897260035 7 | Gd s 8 | 1.7816584187522067 0.005005595313341545 9 | 0.8349604211456293 0.03290963571343006 10 | 0.24384522588559815 -0.18699326417348477 11 | 0.15281828610423187 -0.039539384847986477 12 | 0.09164767965819803 0.15818550015418975 13 | 0.05793375809861566 0.03048733449439631 14 | Gd p 15 | 1.2095279150611464 0.00503129800731665 16 | 0.25198096698875344 -0.032646635398571315 17 | 0.14745618215668577 -0.029517377899150998 18 | 0.08283822953089195 0.029660882395266125 19 | 0.05348706881049112 0.024756352703799504 20 | 0.03399666107029061 0.002271290959267931 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/65.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Tb d 4 | 4.092766460414029 -0.3896485100566162 5 | 0.6105048121386945 0.4094218857125464 6 | 0.2993934973432047 0.09291261041787215 7 | Tb s 8 | 1.7909619799986896 0.005025186413294895 9 | 0.8393204630788962 0.03303843876727896 10 | 0.24511855020512624 -0.18772512592013094 11 | 0.1536162809776538 -0.039694135680237386 12 | 0.09212625051769828 0.1588046129171475 13 | 0.058236279761037846 0.030606657048458753 14 | Tb p 15 | 1.219793181697828 0.005084730312171548 16 | 0.2541195301267341 -0.03299334214751889 17 | 0.14870764316739665 -0.029830851983200703 18 | 0.08354127780555888 0.029975880494783273 19 | 0.05394101370594768 0.02501926477596084 20 | 0.03428519082334371 0.0022954120331485275 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/66.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Dy d 4 | 4.099314885703782 -0.39074018023240203 5 | 0.6114816196819522 0.4105689545461507 6 | 0.2998725268623705 0.09317292175778422 7 | Dy s 8 | 1.8002897689517163 0.00504480300558028 9 | 0.8436918591392203 0.03316740942224386 10 | 0.24639519042994382 -0.18845793997995466 11 | 0.15441635393548928 -0.039849087877373776 12 | 0.0926060676391446 0.15942453128204484 13 | 0.05853958922996402 0.030726134867420807 14 | Dy p 15 | 1.2301018251321056 0.005138501648735658 16 | 0.2562671299535477 -0.03334224877502327 17 | 0.14996439233796566 -0.030146315082225473 18 | 0.08424729687326898 0.030292877279260156 19 | 0.05439687678595286 0.025283845043597535 20 | 0.034574939784542257 0.002319686156928953 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/67.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Ho d 4 | 4.105865704871953 -0.3918335588982925 5 | 0.6124587843123559 0.41171781857009326 6 | 0.3003517314982058 0.09343364049120982 7 | Ho s 8 | 1.8096417856112865 0.005064445057112621 9 | 0.8480746093266015 0.0332965474608046 10 | 0.24767514656005088 -0.18919170511700176 11 | 0.15521850497773823 -0.04000424117805536 12 | 0.09308713102253695 0.1600452542033358 13 | 0.058843686505394184 0.030845767749772792 14 | Ho p 15 | 1.2404538453639784 0.005192612731052213 16 | 0.25842376646919407 -0.03369335991430417 17 | 0.1512264296683927 -0.030463771385339927 18 | 0.0849562867340222 0.030611876958177586 19 | 0.054854658050506634 0.02555009702013816 20 | 0.03486590795388623 0.0023441136529514643 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/68.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Er d 4 | 4.11242459699888 -0.39292959654941745 5 | 0.6134371531600576 0.41286947651399336 6 | 0.3008315266860257 0.09369499326596434 7 | Er s 8 | 1.8190200843233237 0.005084116841321057 9 | 0.8524696763943486 0.033425880978919284 10 | 0.24895869976182622 -0.1899265809731157 11 | 0.15602291031192725 -0.040159629338258965 12 | 0.09356954634247333 0.16066691672879863 13 | 0.05914863838800041 0.03096558172348051 14 | Er p 15 | 1.2508492423934472 0.005247064271666893 16 | 0.26058943967367326 -0.0340466801888641 17 | 0.1524937551586778 -0.03078322507287287 18 | 0.08566824738781854 0.03093288373218787 19 | 0.05531435749960902 0.02581802421164261 20 | 0.03515809533137564 0.0023686948428822694 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/69.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Tm d 4 | 4.118988723678399 -0.39402782233717165 5 | 0.6144163028291371 0.4140234336352334 6 | 0.3013117047911273 0.0939568678070826 7 | Tm s 8 | 1.8284205616974485 0.005103809718158159 9 | 0.8568751373203359 0.033555353171993124 10 | 0.2502452884280933 -0.19066224478335647 11 | 0.15682921797772634 -0.04031518410992635 12 | 0.09405310252246281 0.16128924581793794 13 | 0.0594543114488251 0.03108552416502976 14 | Tm p 15 | 1.2612861781501519 0.005301847323668244 16 | 0.2627637666417623 -0.03440215154478622 17 | 0.15376614472566064 -0.03110462365551321 18 | 0.08638305294877112 0.03125584485679286 19 | 0.055775893851137806 0.026087582595098285 20 | 0.03545145025366791 0.002393425687795616 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/70.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Yb d 4 | 4.125555237433307 -0.3951277616221398 5 | 0.6153958085705766 0.415179191208015 6 | 0.30179205751524424 0.09421915093567125 7 | Yb s 8 | 1.8378452667781169 0.005123527955747438 9 | 0.8612919523733805 0.033684992101102006 10 | 0.2515351929996499 -0.19139885599136605 11 | 0.15763760372793895 -0.04047093920712499 12 | 0.09453790496439836 0.16191237635086492 13 | 0.05976077231615378 0.031205621070071625 14 | Yb p 15 | 1.2717683211528121 0.005356981852436895 16 | 0.2649475116360159 -0.03475990353164222 17 | 0.1550440456064473 -0.03142808426519867 18 | 0.08710095466663773 0.03158087803339008 19 | 0.056239429332281585 0.02635887040956875 20 | 0.03574607583321375 0.0024183152007112947 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/71.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Lu d 4 | 4.13212983095 -0.3962303705901587 5 | 0.6163765195441 0.41633775394144934 6 | 0.30227300128900003 0.09448207065650864 7 | Lu s 8 | 1.847294199565329 0.005143271521512834 9 | 0.8657201215534821 0.033814797552072354 10 | 0.25282841347649593 -0.1921364133802055 11 | 0.15844806756256505 -0.04062689437253535 12 | 0.09502395366827995 0.16253630729811952 13 | 0.06006802098998644 0.031325872240196666 14 | Lu p 15 | 1.2822938409530684 0.00541245896812436 16 | 0.2671402933191024 -0.03511987846578035 17 | 0.15632723464709208 -0.03175355474739243 18 | 0.0878218271775475 0.03190793085388323 19 | 0.056704882997973986 0.026631843912818032 20 | 0.036041920620905034 0.002443359368463624 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/72.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Hf d 4 | 3.421113973550671 -0.2847321668492656 5 | 0.5103165704491062 0.29918138441619396 6 | 0.25026086566576977 0.0678950598016105 7 | Hf s 8 | 2.7928973737928904 0.007012593024046597 9 | 1.3088697265954226 0.04610478222496439 10 | 0.38224762043040056 -0.26196837295088937 11 | 0.239555340931712 -0.05539273493026074 12 | 0.14366534075081464 0.22161011137475928 13 | 0.0908159718746177 0.04271125726591292 14 | Hf p 15 | 1.364528067305602 0.005849762890840911 16 | 0.2842721508131362 -0.03795741695038828 17 | 0.16635258826610327 -0.03431910843251191 18 | 0.09345389042558101 0.03448595747918382 19 | 0.060341399087206295 0.028783584901680644 20 | 0.03835330929318988 0.0026407725299726617 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/73.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Ta d 4 | 2.0027985305641103 -0.11156001021429342 5 | 0.2987510165752296 0.11722131247315772 6 | 0.14650844663117218 0.026601748754918605 7 | Ta s 8 | 2.3119991378867217 0.006085946817914932 9 | 1.083500492316711 0.040012482074821526 10 | 0.31642987572226944 -0.22735179131139943 11 | 0.19830722994240216 -0.04807312184357921 12 | 0.11892815936484058 0.19232648287362358 13 | 0.07517871965174154 0.03706737855102733 14 | Ta p 15 | 1.3270252259639344 0.005649488707654473 16 | 0.27645918336655895 -0.03665789578731541 17 | 0.16178053520688085 -0.0331441494577183 18 | 0.09088539329505829 0.03330528621191593 19 | 0.058682969355694635 0.027798141719977094 20 | 0.03729920266994497 0.0025503622738151798 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/74.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | W d 4 | 2.283647902970945 -0.14036031555854125 5 | 0.3406444143536994 0.1474831382438395 6 | 0.16705310185272135 0.03346924980086652 7 | W s 8 | 2.0763581783110374 0.0056145390491425425 9 | 0.9730691813675174 0.03691317880085715 10 | 0.2841790680417073 -0.20974148286226454 11 | 0.1780955848822157 -0.044349454223038126 12 | 0.10680689810048018 0.1774291791541083 13 | 0.06751643926931879 0.03419619831567852 14 | W p 15 | 1.4238891070076083 0.006169576890306393 16 | 0.2966388370212947 -0.040032597355270906 17 | 0.17358942188880375 -0.03619537786953065 18 | 0.09751941332157685 0.03637134876642433 19 | 0.06296642987456352 0.030357220205903625 20 | 0.040021792610027716 0.002785146932875637 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/75.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Re d 4 | 2.515728543467041 -0.16626657225377547 5 | 0.37526313721451077 0.17470405194982275 6 | 0.18403023340807234 0.03964665808958281 7 | Re s 8 | 2.775655024991326 0.006980097972519579 9 | 1.3007892333508326 0.04589114124096534 10 | 0.3798877604291438 -0.26075446024437726 11 | 0.2380764119941933 -0.05513605530125489 12 | 0.14277840235516673 0.22058321134457962 13 | 0.0902553065675038 0.0425133412452797 14 | Re p 15 | 1.7945086475557306 0.008238385611687484 16 | 0.3738500109424209 -0.05345649789507096 17 | 0.2187724571882646 -0.048332565676983415 18 | 0.122902429444034 0.04856754388226723 19 | 0.07935576047286381 0.04053673219440577 20 | 0.05043893697614544 0.0037190742292699864 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/76.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Os d 4 | 3.094551419256453 -0.23888523848129856 5 | 0.4616042843244893 0.25100787577422917 6 | 0.22637220595915522 0.05696275110706404 7 | Os s 8 | 2.7413557138233773 0.006915306704495093 9 | 1.2847151267789048 0.04546516652774515 10 | 0.3751934131898304 -0.258334062681365 11 | 0.2351344552801153 -0.05462426664858833 12 | 0.14101406175579498 0.21853569481627372 13 | 0.08914000411938092 0.04211872023880047 14 | Os p 15 | 1.7097908537554822 0.007755126897285201 16 | 0.3562007518082394 -0.0503207720785261 17 | 0.20844432645315014 -0.04549740662352919 18 | 0.1171002714609163 0.04571860114949155 19 | 0.07560941744924059 0.03815887201527712 20 | 0.04805774172915173 0.003500915585633066 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/77.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Ir d 4 | 3.7323178342451055 -0.3315934308520336 5 | 0.556737849637089 0.3484207028781047 6 | 0.27302600830002327 0.07906923923154234 7 | Ir s 8 | 2.6008567694177183 0.006647750771777286 9 | 1.218871384478613 0.04370610137614542 10 | 0.3559641397922505 -0.24833901632303576 11 | 0.2230834315498967 -0.052510832315633985 12 | 0.13378686146101407 0.21008046294337718 13 | 0.0845714337511007 0.0404891304085985 14 | Ir p 15 | 1.8908026457619196 0.008794637095024607 16 | 0.39391094089787554 -0.05706585264607422 17 | 0.23051186821241576 -0.05159595520722952 18 | 0.12949741929629247 0.051846799017912476 19 | 0.08361401995076216 0.04327375112937637 20 | 0.053145509002598824 0.003970184174128292 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/78.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Pt d 4 | 3.5937624367287846 -0.3103521239528785 5 | 0.5360699865303955 0.32610146977135557 6 | 0.2628904226419076 0.07400419927437454 7 | Pt s 8 | 3.1465859922496615 0.007668618021296487 9 | 1.4746231587420333 0.05041786435145087 10 | 0.43065492463249266 -0.28647539917576154 11 | 0.26989229436692297 -0.06057470095276904 12 | 0.16185891863415472 0.2423416399557922 13 | 0.10231677957616286 0.04670687662302217 14 | Pt p 15 | 1.7645761510757125 0.008066974390189772 16 | 0.3676141735437932 -0.052344260129921355 17 | 0.21512332135733278 -0.04732693854184945 18 | 0.12085241060365114 0.04755702769446063 19 | 0.07803210230924419 0.03969330836011579 20 | 0.04959761291479263 0.0036416936493205063 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/79.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Au d 4 | 5.16193982506438 -0.5848789265146697 5 | 0.7699899648936666 0.6145596013503857 6 | 0.3776055223890921 0.13946576578204986 7 | Au s 8 | 2.764556157883509 0.006959154276457922 9 | 1.2955878352281374 0.04575344544960865 10 | 0.3783687230376357 -0.2599720697702636 11 | 0.23712442825181967 -0.05497062026168749 12 | 0.1422074817979151 0.21992135419688727 13 | 0.08989440737637643 0.04238578050027124 14 | Au p 15 | 2.9096948872607022 0.015073686730608226 16 | 0.6061767754216058 -0.09780878693546213 17 | 0.35472724025108676 -0.08843358252954676 18 | 0.1992793799418673 0.08886351965824145 19 | 0.12867090433756512 0.07416962873335003 20 | 0.0817839007007612 0.006804750651676661 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/80.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Hg s 4 | 2.922070408789853 0.0072544653267661375 5 | 1.3694056691568814 0.04769498855875506 6 | 0.3999267824771988 -0.2710039598426494 7 | 0.25063490680772477 -0.057303293307963965 8 | 0.15030994153808 0.22925369596042466 9 | 0.09501626037190393 0.04418441706736277 10 | Hg p 11 | 1.4487248433795183 0.00630438251980371 12 | 0.3018128663173074 -0.04090731203714302 13 | 0.17661720059556194 -0.03698624907275072 14 | 0.09922036491147132 0.03716606494442156 15 | 0.06406470195554845 0.031020527309843823 16 | 0.04071986009681592 0.0028460025623951797 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/81.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Tl s 4 | 3.0529816663449334 0.0074968798277873835 5 | 1.430756216259758 0.0492887596131187 6 | 0.41784384493625487 -0.2800598015540499 7 | 0.26186356534336486 -0.059218134530358554 8 | 0.15704395568455287 0.23691441495352183 9 | 0.09927307023386009 0.04566087920948373 10 | Tl p 11 | 2.0078971368985146 0.009480625622377547 12 | 0.4183052378283135 -0.061517033495931746 13 | 0.24478711262767944 -0.055620479806430895 14 | 0.13751699471310774 0.05589088962926725 15 | 0.08879210722494951 0.046649137343671924 16 | 0.056436728393899696 0.004279861624772729 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/82.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Pb s 4 | 5.084017436821045 0.010989873049172955 5 | 2.382585402163001 0.07225368731290539 6 | 0.6958198986067076 -0.41054701902084 7 | 0.43607170883134233 -0.08680941880451107 8 | 0.26151949022461357 0.3472990635661192 9 | 0.16531577167312148 0.06693548214096816 10 | Pb p 11 | 2.554539489867013 0.012810053616685626 12 | 0.5321872466540845 -0.08312072734549222 13 | 0.31142947232039253 -0.07515340831773919 14 | 0.17495547310012546 0.07551878128646354 15 | 0.11296542045226493 0.06303148909646626 16 | 0.07180141288702006 0.00578287331122193 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/83.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Bi s 4 | 4.509398607473322 0.010044454871844645 5 | 2.1132947375212328 0.06603796952808917 6 | 0.6171751613407699 -0.37522917570330844 7 | 0.3867848961966069 -0.07934152521430558 8 | 0.23196136514106852 0.3174222081925061 9 | 0.14663102946442394 0.061177269899465696 10 | Bi p 11 | 3.472092264083217 0.01879962745510553 12 | 0.7233410285810804 -0.12198533703693906 13 | 0.42329032921211385 -0.11029275291358828 14 | 0.23779688946659774 0.11082896266724902 15 | 0.15354092744193049 0.09250300962133691 16 | 0.09759141764069805 0.008486761033493093 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/84.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p) -> [1s,1p] 3 | Po s 4 | 6.3733414973002365 0.013020054263788366 5 | 2.9868171388417157 0.08560125538880739 6 | 0.8722821842267949 -0.4863881904341159 7 | 0.5466609727899028 -0.10284589625243423 8 | 0.3278417196860614 0.41145631375005304 9 | 0.20724041190962633 0.07930060754558288 10 | Po p 11 | 3.8233881916937524 0.021206581444948434 12 | 0.796526513956206 -0.13760336427628486 13 | 0.46611758077664034 -0.12441375516802515 14 | 0.26185646868118573 0.12501861693136262 15 | 0.16907574000721146 0.10434635537977037 16 | 0.10746542586955728 0.009573338061638504 17 | END 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/85.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | At s 4 | 2.8597005640832456 0.007138021025752449 5 | 1.3401765244145978 0.046929417375433144 6 | 0.3913905845669486 -0.26665396776819744 7 | 0.24528525466771123 -0.05638349541322335 8 | 0.14710166576094985 0.22557385393506943 9 | 0.09298819513905676 0.04347519545979326 10 | At p 11 | 3.8833245002143295 0.021622941587176595 12 | 0.8090130459251584 -0.14030500463590045 13 | 0.473424546673796 -0.12685643688602732 14 | 0.265961390626878 0.1274731742234862 15 | 0.17172621001139063 0.10639504311756982 16 | 0.10915007848584306 0.009761296521953736 17 | At d 18 | 1.10550441375 -0.03943430350820739 19 | 0.1649045385225 0.04143546423864222 20 | 0.080869709025 0.009403203103293853 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/pyscf/mol/basis/gfn2/86.nwchem: -------------------------------------------------------------------------------- 1 | BASIS "ao basis" SPHERICAL PRINT 2 | #BASIS SET: (6s,6p,3d) -> [1s,1p,1d] 3 | Rn s 4 | 5.60791498591097 0.011828739512200757 5 | 2.6281059315872914 0.07776887341612021 6 | 0.7675227092319981 -0.4418844261238763 7 | 0.4810080022888734 -0.09343565641291726 8 | 0.28846853626360425 0.37380869982515713 9 | 0.18235122221626768 0.0720447250688362 10 | Rn p 11 | 4.32691993710869 0.024753336503238556 12 | 0.901427289324236 -0.16061723049284604 13 | 0.527504232419009 -0.145221687677495 14 | 0.2963423848666461 0.14592771126761028 15 | 0.19134263999348747 0.1217980585087298 16 | 0.12161838412198266 0.011174458227233413 17 | Rn d 18 | 1.5742874187095 -0.0732049378773122 19 | 0.23483139194664102 0.07691984682514007 20 | 0.11516205986089 0.017455890881427863 21 | END 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/scipy/constants/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from dxtb._src.exlibs.scipy.constants import ( 18 | physical_constants as physical_constants, 19 | ) 20 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/scipy/constants/physical_constants.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from scipy.constants import physical_constants as physical_constants 18 | 19 | __all__ = ["physical_constants"] 20 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/scipy/sparse/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from dxtb._src.exlibs.scipy.sparse import linalg as linalg 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/scipy/sparse/linalg.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from scipy.sparse.linalg import LinearOperator as LinearOperator 18 | from scipy.sparse.linalg import gmres as gmres 19 | 20 | __all__ = ["LinearOperator", "gmres"] 21 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_core/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_impls/README.md: -------------------------------------------------------------------------------- 1 | ## Implementation of the forward models 2 | 3 | This directory is dedicated for implementation of the forward models. 4 | To add a new implementation here, please follow the rules: 5 | 6 | * All functions in the functional input are assumed to produce a single output tensor (so no need to use `torch.cat`) 7 | * The input arguments for the functions (in the functional input) should be made as another argument in the functional 8 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_impls/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_impls/linalg/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_impls/optimize/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_impls/optimize/root/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/_utils/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/debug/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/grad/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb, modified from xitorch/xitorch. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Original file licensed under the MIT License by xitorch/xitorch. 7 | # Modifications made by Grimme Group. 8 | # 9 | # Licensed under the Apache License, Version 2.0 (the "License"); 10 | # you may not use this file except in compliance with the License. 11 | # You may obtain a copy of the License at 12 | # 13 | # http://www.apache.org/licenses/LICENSE-2.0 14 | # 15 | # Unless required by applicable law or agreed to in writing, software 16 | # distributed under the License is distributed on an "AS IS" BASIS, 17 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 18 | # See the License for the specific language governing permissions and 19 | # limitations under the License. 20 | from .jachess import * 21 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/linalg/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb, modified from xitorch/xitorch. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Original file licensed under the MIT License by xitorch/xitorch. 7 | # Modifications made by Grimme Group. 8 | # 9 | # Licensed under the Apache License, Version 2.0 (the "License"); 10 | # you may not use this file except in compliance with the License. 11 | # You may obtain a copy of the License at 12 | # 13 | # http://www.apache.org/licenses/LICENSE-2.0 14 | # 15 | # Unless required by applicable law or agreed to in writing, software 16 | # distributed under the License is distributed on an "AS IS" BASIS, 17 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 18 | # See the License for the specific language governing permissions and 19 | # limitations under the License. 20 | from .solve import * 21 | from .symeig import * 22 | -------------------------------------------------------------------------------- /src/dxtb/_src/exlibs/xitorch/optimize/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb, modified from xitorch/xitorch. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Original file licensed under the MIT License by xitorch/xitorch. 7 | # Modifications made by Grimme Group. 8 | # 9 | # Licensed under the Apache License, Version 2.0 (the "License"); 10 | # you may not use this file except in compliance with the License. 11 | # You may obtain a copy of the License at 12 | # 13 | # http://www.apache.org/licenses/LICENSE-2.0 14 | # 15 | # Unless required by applicable law or agreed to in writing, software 16 | # distributed under the License is distributed on an "AS IS" BASIS, 17 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 18 | # See the License for the specific language governing permissions and 19 | # limitations under the License. 20 | from .rootfinder import * 21 | -------------------------------------------------------------------------------- /src/dxtb/_src/integral/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | 18 | # no docstring required here 19 | -------------------------------------------------------------------------------- /src/dxtb/_src/integral/driver/pytorch/impls/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Integral implementations. 19 | """ 20 | 21 | from .overlap import * 22 | from .type import * 23 | -------------------------------------------------------------------------------- /src/dxtb/_src/io/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Functions for reading and writing files. 19 | """ 20 | 21 | from .handler import OutputHandler 22 | 23 | __all__ = ["OutputHandler"] 24 | -------------------------------------------------------------------------------- /src/dxtb/_src/io/output/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from .header import * 18 | from .info import * 19 | from .version import * 20 | -------------------------------------------------------------------------------- /src/dxtb/_src/scf/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Self-consistent field (SCF) 19 | =========================== 20 | 21 | Definition of the self-consistent iterations. 22 | """ 23 | 24 | from .base import * 25 | from .guess import get_guess 26 | from .iterator import solve 27 | from .utils import get_density as get_density 28 | -------------------------------------------------------------------------------- /src/dxtb/_src/scf/mixer/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Mixer 19 | ===== 20 | 21 | This module contains the SCF mixers for convergence acceleration. 22 | """ 23 | 24 | from .anderson import Anderson 25 | from .base import Mixer 26 | from .broyden import Broyden 27 | from .simple import Simple 28 | -------------------------------------------------------------------------------- /src/dxtb/_src/scf/pure/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | from .iterator import scf_wrapper 18 | -------------------------------------------------------------------------------- /src/dxtb/_src/timing/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Timer 19 | ===== 20 | 21 | Isolated timer class. Upon importing this subpackage the total timer will start 22 | and thanks to no dependencies on PyTorch, it can reliably measure the total 23 | execution time if imported before PyTotrch. 24 | """ 25 | 26 | from .timer import * 27 | -------------------------------------------------------------------------------- /src/dxtb/_src/typing/exceptions/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Typing: Exceptions 19 | ================== 20 | 21 | Custom exceptions and warnings for dxtb. 22 | """ 23 | from .integral import * 24 | from .misc import * 25 | from .pytorch import * 26 | from .scf import * 27 | -------------------------------------------------------------------------------- /src/dxtb/_src/typing/exceptions/pytorch.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Exceptions: PyTorch 19 | =================== 20 | 21 | Exceptions related to PyTorch. 22 | """ 23 | from tad_mctc.exceptions import DeviceError, DtypeError 24 | 25 | __all__ = ["DeviceError", "DtypeError"] 26 | -------------------------------------------------------------------------------- /src/dxtb/_src/utils/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Utility 19 | ======= 20 | 21 | Collection of utility functions. 22 | """ 23 | 24 | from .math import * 25 | from .misc import * 26 | from .scattergather import * 27 | from .tensors import * 28 | -------------------------------------------------------------------------------- /src/dxtb/_src/wavefunction/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Wavefunction 19 | ============ 20 | 21 | Provides methods to create and analyze wavefunctions. 22 | """ 23 | 24 | from . import filling, mulliken, wiberg 25 | from .filling import get_aufbau_occupation, get_fermi_occupation 26 | -------------------------------------------------------------------------------- /src/dxtb/_src/xtb/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | xTB: Hamiltonians 19 | ================= 20 | 21 | Hamiltonians for extended tight-binding models. 22 | """ 23 | -------------------------------------------------------------------------------- /src/dxtb/labels.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Labels 19 | ====== 20 | 21 | Labels for calculation options. 22 | """ 23 | 24 | from dxtb._src.constants.labels.dictkeys import * 25 | from dxtb._src.constants.labels.integrals import * 26 | from dxtb._src.constants.labels.method import * 27 | from dxtb._src.constants.labels.scf import * 28 | -------------------------------------------------------------------------------- /src/dxtb/py.typed: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/src/dxtb/py.typed -------------------------------------------------------------------------------- /test/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_a_memory_leak/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | # This test should be executed first. 18 | -------------------------------------------------------------------------------- /test/test_basis/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_basis/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_calculator/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_calculator/test_cache/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_classical/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_classical/test_dispersion/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_classical/test_halogen/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_classical/test_repulsion/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_cli/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_components/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_config/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_config/test_export.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Test JSON export. 19 | """ 20 | from __future__ import annotations 21 | 22 | from dxtb.config import Config 23 | 24 | 25 | def test_export() -> None: 26 | cfg = Config() 27 | jstr = cfg.to_json() 28 | assert isinstance(jstr, str) 29 | -------------------------------------------------------------------------------- /test/test_coulomb/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_external/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_hamiltonian/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_hamiltonian/grad.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_hamiltonian/grad.npz -------------------------------------------------------------------------------- /test/test_hamiltonian/grad_no_overlap.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_hamiltonian/grad_no_overlap.npz -------------------------------------------------------------------------------- /test/test_hamiltonian/h0.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_hamiltonian/h0.npz -------------------------------------------------------------------------------- /test/test_indexhelper/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_integrals/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_integrals/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing the overlap. Reference values are stored in npz file. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_integrals/test_driver/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_interaction/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_interaction/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_io/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_libcint/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_libcint/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_loader/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_loader/test_lazy/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_mol/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_mol/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_overlap/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_overlap/grad.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_overlap/grad.npz -------------------------------------------------------------------------------- /test/test_overlap/overlap.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_overlap/overlap.npz -------------------------------------------------------------------------------- /test/test_overlap/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing the overlap. Reference values are stored in npz file. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_overlap/test_mcmurchie_davidson/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_param/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_properties/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_scf/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_scf/grad.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_scf/grad.npz -------------------------------------------------------------------------------- /test/test_scf/grad_param.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_scf/grad_param.npz -------------------------------------------------------------------------------- /test/test_singlepoint/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/AD7en+/.CHRG: -------------------------------------------------------------------------------- 1 | 1 2 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/C60/.CHRG: -------------------------------------------------------------------------------- 1 | 0 2 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/CH4/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 0.00000000000000 0.00000000000000 c 3 | -1.19077691784446 -1.19077691784446 -1.19077691784446 h 4 | 1.19077691784446 1.19077691784446 -1.19077691784446 h 5 | 1.19077691784446 -1.19077691784446 1.19077691784446 h 6 | -1.19077691784446 1.19077691784446 1.19077691784446 h 7 | $periodic 0 8 | $user-defined bonds 9 | $redundant 10 | number_of_atoms 5 11 | degrees_of_freedom 1 12 | internal_coordinates 1 13 | frozen_coordinates 0 14 | # definitions of redundant internals 15 | 1 k 1.0000000000000 stre 1 2 val= 2.06249 16 | 1 non zero eigenvalues of BmBt 17 | 1 1.000000000 1 0 18 | 1 19 | $end 20 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/H/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 0.00000000000000 0.00000000000000 H 3 | $end 4 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/H2/.CHRG: -------------------------------------------------------------------------------- 1 | 0 2 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/H2/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 0.00000000000000 -0.70252931147690 H 3 | 0.00000000000000 0.00000000000000 0.70252931147690 H 4 | $end 5 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/H2O/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 0.00000000000000 -0.74288549752983 o 3 | -1.43472674945442 0.00000000000000 0.37144274876492 h 4 | 1.43472674945442 0.00000000000000 0.37144274876492 h 5 | $periodic 0 6 | $user-defined bonds 7 | $redundant 8 | number_of_atoms 3 9 | degrees_of_freedom 2 10 | internal_coordinates 2 11 | frozen_coordinates 0 12 | # definitions of redundant internals 13 | 1 k 1.0000000000000 stre 1 2 val= 1.81664 14 | 2 k 1.0000000000000 bend 3 2 1 val= 104.32822 15 | 2 non zero eigenvalues of BmBt 16 | 1 2.336404157 1 0 17 | 1 18 | 2 0.778156938 2 0 19 | 2 20 | $end 21 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/LiH/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 0.00000000000000 -1.50796743897235 Li 3 | 0.00000000000000 0.00000000000000 1.50796743897235 H 4 | $end 5 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/MB16_43_01/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | -1.85528263484662 3.58670515364616 -2.41763729306344 Na 3 | 4.40178023537845 0.02338844412653 -4.95457749372945 H 4 | -2.98706033463438 4.76252065456814 1.27043301573532 O 5 | 0.79980886075526 1.41103455609189 -5.04655321620119 H 6 | -4.20647469409936 1.84275767548460 4.55038084858449 F 7 | -3.54356121843970 -3.18835665176557 1.46240021785588 H 8 | 2.70032160109941 1.06818452504054 -1.73234650374438 H 9 | 3.73114088824361 -2.07001543363453 2.23160937604731 O 10 | -1.75306819230397 0.35951417150421 1.05323406177129 N 11 | 5.41755788583825 -1.57881830078929 1.75394002750038 H 12 | -2.23462868255966 -2.13856505054269 4.10922285746451 H 13 | 1.01565866207568 -3.21952154552768 -3.36050963020778 Cl 14 | 2.42119255723593 0.26626435093114 -3.91862474360560 B 15 | -3.02526098819107 2.53667889095925 2.31664984740423 B 16 | -2.00438948664892 -2.29235136977220 2.19782807357059 N 17 | 1.12226554109716 -1.36942007032045 0.48455055461782 Al 18 | $end 19 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/NO2/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | -0.18522935692720 0.16338284167819 -0.21364928184270 n 3 | -0.88525635077826 -1.85115058687488 -0.86821060517558 o 4 | 0.56323030352441 2.04159061614098 -1.15650936924419 o 5 | $end 6 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/NO2/mol.xyz: -------------------------------------------------------------------------------- 1 | 3 2 | energy: -10.906101643760 gnorm: 0.000412442967 xtb: 6.5.0 (97a52f5) 3 | N -0.09801915447609 0.08645847646867 -0.11305833107695 4 | O -0.46845748663901 -0.97958670452390 -0.45943726652322 5 | O 0.29804864111510 1.08036322805522 -0.61199840239983 6 | -------------------------------------------------------------------------------- /test/test_singlepoint/mols/SiH4/coord: -------------------------------------------------------------------------------- 1 | $coord 2 | 0.00000000000000 -0.00000000000000 0.00000000000000 Si 3 | 1.61768389755830 1.61768389755830 -1.61768389755830 H 4 | -1.61768389755830 -1.61768389755830 -1.61768389755830 H 5 | 1.61768389755830 -1.61768389755830 1.61768389755830 H 6 | -1.61768389755830 1.61768389755830 1.61768389755830 H 7 | $end 8 | -------------------------------------------------------------------------------- /test/test_singlepoint/refs/gfn1/grad.npz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/grimme-lab/dxtb/cf1e69b8bb2e0b0898d43c0cf861f78625542551/test/test_singlepoint/refs/gfn1/grad.npz -------------------------------------------------------------------------------- /test/test_singlepoint/refs/gfn2/ch4.txt: -------------------------------------------------------------------------------- 1 | energy :real:0: 2 | -4.1750000873274784E+00 3 | energies :real:1:5 4 | -2.1943678521764460E+00 -4.9515805878775815E-01 -4.9515805878775815E-01 5 | -4.9515805878775804E-01 -4.9515805878775793E-01 6 | gradient :real:2:3,5 7 | 6.9605779473569385E-17 -2.7863995832877464E-17 -1.1823224690954426E-16 8 | -3.5691726327073616E-03 -3.5691726327073702E-03 -3.5691726327073165E-03 9 | 3.5691726327073932E-03 3.5691726327073750E-03 -3.5691726327073208E-03 10 | 3.5691726327073191E-03 -3.5691726327074474E-03 3.5691726327073256E-03 11 | -3.5691726327074166E-03 3.5691726327074756E-03 3.5691726327074331E-03 12 | virial :real:2:3,3 13 | 1.7000353547320542E-02 -1.0977546996415732E-16 -1.4907779871675686E-16 14 | -1.0977546996415732E-16 1.7000353547320709E-02 5.0523821237824507E-17 15 | -1.4907779871675686E-16 5.0523821237824507E-17 1.7000353547320390E-02 16 | -------------------------------------------------------------------------------- /test/test_singlepoint/refs/gfn2/h2.txt: -------------------------------------------------------------------------------- 1 | energy :real:0: 2 | -9.8211694450067666E-01 3 | energies :real:1:2 4 | -4.9105847225033838E-01 -4.9105847225033827E-01 5 | gradient :real:2:3,2 6 | 0.0000000000000000E+00 0.0000000000000000E+00 1.8872658539324502E-02 7 | 0.0000000000000000E+00 0.0000000000000000E+00 -1.8872658539324502E-02 8 | virial :real:2:3,3 9 | 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 10 | 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 11 | 0.0000000000000000E+00 0.0000000000000000E+00 -2.6517191618740554E-02 12 | -------------------------------------------------------------------------------- /test/test_singlepoint/refs/gfn2/h2o.txt: -------------------------------------------------------------------------------- 1 | energy :real:0: 2 | -5.0703655057332737E+00 3 | energies :real:1:3 4 | -4.1986160035727789E+00 -4.3587475108024715E-01 -4.3587475108024765E-01 5 | gradient :real:2:3,3 6 | -1.1058862159352145E-16 3.8789692677209822E-17 -6.8491873034990658E-03 7 | 1.9045258153455747E-03 -2.7970278790811005E-17 3.4245936517494661E-03 8 | -1.9045258153454502E-03 -1.0819413886398818E-17 3.4245936517496131E-03 9 | virial :real:2:3,3 10 | -5.4649482646053479E-03 1.2303402327319594E-17 1.6707555478001623E-16 11 | 1.2303402327319594E-17 0.0000000000000000E+00 -2.1612225107653763E-17 12 | 1.6707555478001623E-16 -2.1612225107653763E-17 7.6322428764523994E-03 13 | -------------------------------------------------------------------------------- /test/test_singlepoint/refs/gfn2/sih4.txt: -------------------------------------------------------------------------------- 1 | energy :real:0: 2 | -3.7632337516532273E+00 3 | energies :real:1:5 4 | -1.7233165558880066E+00 -5.0997929894130511E-01 -5.0997929894130523E-01 5 | -5.0997929894130478E-01 -5.0997929894130511E-01 6 | gradient :real:2:3,5 7 | -1.8214596497756474E-17 -1.7000290064572710E-16 -1.0213184464813452E-16 8 | 4.4442243948772065E-03 4.4442243948772013E-03 -4.4442243948772100E-03 9 | -4.4442243948771354E-03 -4.4442243948771267E-03 -4.4442243948771285E-03 10 | 4.4442243948772005E-03 -4.4442243948771554E-03 4.4442243948771814E-03 11 | -4.4442243948772516E-03 4.4442243948772551E-03 4.4442243948772534E-03 12 | virial :real:2:3,3 13 | 2.8757400962914573E-02 -1.6664187391102203E-16 -2.1900883884207190E-16 14 | -1.6664187391102203E-16 2.8757400962914449E-02 -4.6620693416876691E-18 15 | -2.1900883884207190E-16 -4.6620693416876691E-18 2.8757400962914504E-02 16 | -------------------------------------------------------------------------------- /test/test_solvation/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_utils/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | -------------------------------------------------------------------------------- /test/test_utils/samples.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | """ 18 | Molecules for testing. 19 | """ 20 | 21 | from __future__ import annotations 22 | 23 | from tad_mctc.data.molecules import mols 24 | 25 | samples = mols 26 | -------------------------------------------------------------------------------- /test/test_wavefunction/__init__.py: -------------------------------------------------------------------------------- 1 | # This file is part of dxtb. 2 | # 3 | # SPDX-Identifier: Apache-2.0 4 | # Copyright (C) 2024 Grimme Group 5 | # 6 | # Licensed under the Apache License, Version 2.0 (the "License"); 7 | # you may not use this file except in compliance with the License. 8 | # You may obtain a copy of the License at 9 | # 10 | # http://www.apache.org/licenses/LICENSE-2.0 11 | # 12 | # Unless required by applicable law or agreed to in writing, software 13 | # distributed under the License is distributed on an "AS IS" BASIS, 14 | # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 15 | # See the License for the specific language governing permissions and 16 | # limitations under the License. 17 | --------------------------------------------------------------------------------