LICENSE
README.md
setup.py
compute/__init__.py
compute/environment/__init__.py
compute/environment/configuration.py
compute/environment/logs.py
compute/environment/constants/__init__.py
compute/environment/constants/natural/__init__.py
compute/environment/constants/natural/atoms_data.py
compute/environment/constants/numerical/__init__.py
compute/environment/constants/numerical/b3lyp_parameters.py
compute/environment/constants/numerical/bragg_slater_radii.py
compute/environment/constants/numerical/lebedev_quadrature.py
compute/environment/constants/numerical/pbe_parameters.py
compute/environment/constants/numerical/vwn5_parameters.py
compute/environment/io/__init__.py
compute/environment/io/basis_set.py
compute/environment/io/coordinates.py
compute/environment/io/input_data.py
compute/environment/io/output_data.py
compute/models/__init__.py
compute/models/atom.py
compute/models/atomic_system.py
compute/models/basis_functions.py
compute/models/crystal.py
compute/models/electron.py
compute/models/molecule.py
compute/models/initialization/__init__.py
compute/models/initialization/nuclear_repulsion_energy.py
compute/models/initialization/quantum_calculation_context.py
compute/models/integrals/__init__.py
compute/models/integrals/integral.py
compute/models/integrals/kinetic_energy.py
compute/models/integrals/nuclear_attraction.py
compute/models/integrals/numerical_grid.py
compute/models/integrals/overlap.py
compute/models/integrals/two_electron_repulsion.py
compute/models/integrals/two_gaussian_integral.py
compute/solvers/__init__.py
compute/solvers/calculation_error_metric.py
compute/solvers/diagonalisation.py
compute/solvers/diis.py
compute/solvers/scf.py
compute/solvers/spin_pair.py
compute/solvers/electronic_density/__init__.py
compute/solvers/electronic_density/functionals/__init__.py
compute/solvers/electronic_density/functionals/exchange_correlation_functional.py
compute/solvers/electronic_density/functionals/gga/__init__.py
compute/solvers/electronic_density/functionals/gga/pbe.py
compute/solvers/electronic_density/functionals/hybrid/__init__.py
compute/solvers/electronic_density/functionals/hybrid/b3lyp.py
compute/solvers/electronic_density/functionals/lda/__init__.py
compute/solvers/electronic_density/functionals/lda/svwn.py
compute/solvers/electronic_density/kohn_sham/__init__.py
compute/solvers/electronic_density/kohn_sham/kohn_sham.py
compute/solvers/electronic_density/kohn_sham/restricted_kohn_sham.py
compute/solvers/electronic_density/kohn_sham/unrestricted_kohn_sham.py
compute/solvers/wavefunction/__init__.py
compute/solvers/wavefunction/hartree_fock/__init__.py
compute/solvers/wavefunction/hartree_fock/hartree_fock.py
compute/solvers/wavefunction/hartree_fock/restricted_hartree_fock.py
compute/solvers/wavefunction/hartree_fock/restricted_open_shell_hartree_fock.py
compute/solvers/wavefunction/hartree_fock/unrestricted_hartree_fock.py
compute/utilities/__init__.py
compute/utilities/mathematics.py
qBlock.egg-info/PKG-INFO
qBlock.egg-info/SOURCES.txt
qBlock.egg-info/dependency_links.txt
qBlock.egg-info/requires.txt
qBlock.egg-info/top_level.txt
tests/__init__.py
tests/validation/__init__.py
tests/validation/templates.py
tests/validation/test_rhf.py
tests/validation/test_rks.py
tests/validation/test_rohf.py
tests/validation/test_uhf.py
tests/validation/test_uks.py
tests/validation/utils.py
tests/validation/validation_data.py
tests/verification/__init__.py
tests/verification/constants.py
tests/verification/environment/__init__.py
tests/verification/environment/constants.py
tests/verification/environment/test_configuration.py
tests/verification/environment/io/__init__.py
tests/verification/environment/io/test_basis_set.py
tests/verification/environment/io/test_coordinates.py
tests/verification/environment/io/test_input_data.py
tests/verification/environment/io/test_output_data.py
tests/verification/models/__init__.py
tests/verification/models/test_atom.py
tests/verification/models/test_atomic_system.py
tests/verification/models/test_basis_functions.py
tests/verification/models/test_crystal.py
tests/verification/models/test_electron.py
tests/verification/models/test_molecule.py
tests/verification/models/initialization/__init__.py
tests/verification/models/initialization/test_dft_calculation_context.py
tests/verification/models/initialization/test_nuclear_repulsion_energy.py
tests/verification/models/initialization/test_quantum_calculation_context.py
tests/verification/models/integrals/__init__.py
tests/verification/models/integrals/test_integral.py
tests/verification/models/integrals/test_kinetic_energy.py
tests/verification/models/integrals/test_nuclear_attraction.py
tests/verification/models/integrals/test_numerical_grid.py
tests/verification/models/integrals/test_overlap.py
tests/verification/models/integrals/test_two_electron_repulsion.py
tests/verification/models/integrals/test_two_gaussian_integral.py
tests/verification/solvers/__init__.py
tests/verification/solvers/test_calculation_error_metric.py
tests/verification/solvers/test_diagonalisation.py
tests/verification/solvers/test_diis.py
tests/verification/solvers/test_scf.py
tests/verification/solvers/electronic_density/__init__.py
tests/verification/solvers/electronic_density/functionals/__init__.py
tests/verification/solvers/electronic_density/functionals/test_exchange_correlation_functional.py
tests/verification/solvers/electronic_density/kohn_sham/__init__.py
tests/verification/solvers/electronic_density/kohn_sham/test_kohn_sham.py
tests/verification/solvers/wavefunction/__init__.py
tests/verification/solvers/wavefunction/hartree_fock/__init__.py
tests/verification/solvers/wavefunction/hartree_fock/test_hartree_fock.py
tests/verification/solvers/wavefunction/hartree_fock/test_restricted_hartree_fock.py
tests/verification/solvers/wavefunction/hartree_fock/test_restricted_open_shell_hartree_fock.py
tests/verification/solvers/wavefunction/hartree_fock/test_unrestricted_hartree_fock.py
tests/verification/utilities/__init__.py
tests/verification/utilities/test_mathematics.py
tests/verification/verification_data/__init__.py
tests/verification/verification_data/expected_atom_empirical.py
tests/verification/verification_data/expected_atom_pure.py
tests/verification/verification_data/tools/__init__.py
tests/verification/verification_data/tools/generate_expected_atom_data.py
tests/verification/verification_data/tools/generate_golden_reference_of_atom_electron_occupancy_by_GTO.py