LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
pyqint/__init__.py
pyqint/_version.py
pyqint/blenderrender.py
pyqint/cgf.cpp
pyqint/cgf.h
pyqint/cgf.py
pyqint/cohp.py
pyqint/element.py
pyqint/foster_boys.py
pyqint/gamma.cpp
pyqint/geometry_optimization.py
pyqint/gto.py
pyqint/hf.py
pyqint/integrals.cpp
pyqint/integrals.h
pyqint/isosurface.py
pyqint/molecule.py
pyqint/molecule_builder.py
pyqint/plotter.cpp
pyqint/plotter.h
pyqint.egg-info/PKG-INFO
pyqint.egg-info/SOURCES.txt
pyqint.egg-info/dependency_links.txt
pyqint.egg-info/requires.txt
pyqint.egg-info/top_level.txt
pyqint/basissets/p321.json
pyqint/basissets/p631.json
pyqint/basissets/sto3g.json
pyqint/basissets/sto6g.json
pyqint/blender/blender_render_molecule.py
pyqint/molecules/benzene.xyz
pyqint/molecules/bf3.xyz
pyqint/molecules/ch4.xyz
pyqint/molecules/co.xyz
pyqint/molecules/co2.xyz
pyqint/molecules/ethylene.xyz
pyqint/molecules/h2.xyz
pyqint/molecules/h2o.xyz
pyqint/molecules/he.xyz
pyqint/molecules/lih.xyz
pyqint/molecules/nh3.xyz
tests/test_cgf.py
tests/test_cohp.py
tests/test_custom_basis_set.py
tests/test_derivatives_openmp.py
tests/test_dipole.py
tests/test_energy_decomposition.py
tests/test_foster_boys.py
tests/test_geometry_optimization.py
tests/test_grad.py
tests/test_hf.py
tests/test_hf_deriv.py
tests/test_hf_molecules.py
tests/test_hf_molecules_charged.py
tests/test_integrals_openmp.py
tests/test_kinetic.py
tests/test_kinetic_deriv.py
tests/test_molecule_builder.py
tests/test_molecule_order.py
tests/test_nuclear.py
tests/test_nuclear_deriv.py
tests/test_overlap.py
tests/test_overlap_deriv.py
tests/test_plot_data.py
tests/test_repulsion.py
tests/test_repulsion_deriv.py
tests/test_safety_guards.py
tests/test_str.py
tests/test_tolerance.py