LICENSE
MANIFEST.in
README.md
pyproject.toml
examples/01_point_groups.py
examples/02_symmetry_detection.py
examples/03_character_tables.py
examples/04_projectors_and_blocked_diag.py
examples/05_mo_irreps_and_occupations.py
examples/06_constrained_occupation.py
examples/07_symmetry_conforming_scf.py
examples/08_constrained_occupation_scf.py
examples/09_linear_molecules.py
examples/10_symmetrize_geometry.py
examples/11_symmetry_constrained_optimization.py
examples/README.md
src/pgsym/CharacterTables.py
src/pgsym/PointGroupSymmetry.py
src/pgsym/SymEig.py
src/pgsym/SymGrad.py
src/pgsym/Util.py
src/pgsym/__init__.py
src/pgsym/py.typed
src/pgsym.egg-info/PKG-INFO
src/pgsym.egg-info/SOURCES.txt
src/pgsym.egg-info/dependency_links.txt
src/pgsym.egg-info/requires.txt
src/pgsym.egg-info/top_level.txt
tests/test_import.py
tests/test_verification_scripts.py
tests/SymEig/analyze_table.py
tests/SymEig/eig_fallback.py
tests/SymEig/eig_override_paths.py
tests/SymEig/eig_rohf_tags.py
tests/SymEig/eig_scf_constrained_occ.py
tests/SymEig/eig_scf_integration.py
tests/Symmetry/Cn_Cnh.py
tests/Symmetry/Cnv.py
tests/Symmetry/Dn_Dnh.py
tests/Symmetry/Dnd_Sn_cubic_icosahedral.py
tests/Symmetry/axial_irrep_names.py
tests/Symmetry/character_table.py
tests/Symmetry/complex_irrep_labels.py
tests/Symmetry/complex_mo_coeffs.py
tests/Symmetry/cubic_irrep_names.py
tests/Symmetry/dihedral_irrep_names.py
tests/Symmetry/geometry_optimization.py
tests/Symmetry/improperRotation.py
tests/Symmetry/improper_irrep_names.py
tests/Symmetry/inversion.py
tests/Symmetry/irrep_names.py
tests/Symmetry/irrep_occupations.py
tests/Symmetry/irrep_projectors.py
tests/Symmetry/linear_irrep_names.py
tests/Symmetry/origin_cms.py
tests/Symmetry/pointGroup.py
tests/Symmetry/pyscf_abelian_irrep_names.py
tests/Symmetry/reflection.py
tests/Symmetry/rotations.py
tests/Symmetry/spherical_irrep_names.py
tests/Symmetry/symmetrize_gradient.py
tests/Symmetry/symmetrize_molecule.py
tests/Symmetry/symmetry_blocks.py
tests/Symmetry/symmetry_constrained_occupation.py
tests/Symmetry/symmetry_detection.py
tests/Symmetry/symmetry_eigh.py