LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
versioneer.py
src/qimpy/__init__.py
src/qimpy/_energy.py
src/qimpy/_tree.py
src/qimpy/_version.py
src/qimpy/conftest.py
src/qimpy/pre_init.py
src/qimpy/profiler.py
src/qimpy/py.typed
src/qimpy/rc.py
src/qimpy.egg-info/PKG-INFO
src/qimpy.egg-info/SOURCES.txt
src/qimpy.egg-info/dependency_links.txt
src/qimpy.egg-info/requires.txt
src/qimpy.egg-info/top_level.txt
src/qimpy/algorithms/__init__.py
src/qimpy/algorithms/_gradable.py
src/qimpy/algorithms/_minimize.py
src/qimpy/algorithms/_minimize_cg.py
src/qimpy/algorithms/_minimize_lbfgs.py
src/qimpy/algorithms/_minimize_line.py
src/qimpy/algorithms/_optimizable.py
src/qimpy/algorithms/_pulay.py
src/qimpy/algorithms/test_minimize.py
src/qimpy/dft/__init__.py
src/qimpy/dft/__main__.py
src/qimpy/dft/_main.py
src/qimpy/dft/_system.py
src/qimpy/dft/electrons/__init__.py
src/qimpy/dft/electrons/_basis.py
src/qimpy/dft/electrons/_basis_ops.py
src/qimpy/dft/electrons/_basis_real.py
src/qimpy/dft/electrons/_chefsi.py
src/qimpy/dft/electrons/_davidson.py
src/qimpy/dft/electrons/_electrons.py
src/qimpy/dft/electrons/_fillings.py
src/qimpy/dft/electrons/_hamiltonian.py
src/qimpy/dft/electrons/_lcao.py
src/qimpy/dft/electrons/_scf.py
src/qimpy/dft/electrons/_wavefunction.py
src/qimpy/dft/electrons/_wavefunction_arithmetic.py
src/qimpy/dft/electrons/_wavefunction_dot.py
src/qimpy/dft/electrons/_wavefunction_init.py
src/qimpy/dft/electrons/_wavefunction_slice.py
src/qimpy/dft/electrons/_wavefunction_split.py
src/qimpy/dft/electrons/test_fillings.py
src/qimpy/dft/electrons/test_wavefunction_init_split.py
src/qimpy/dft/electrons/xc/__init__.py
src/qimpy/dft/electrons/xc/_plus_U.py
src/qimpy/dft/electrons/xc/_xc.py
src/qimpy/dft/electrons/xc/functional.py
src/qimpy/dft/electrons/xc/gga.py
src/qimpy/dft/electrons/xc/lda.py
src/qimpy/dft/export/__init__.py
src/qimpy/dft/export/_bgw.py
src/qimpy/dft/export/_export.py
src/qimpy/dft/geometry/__init__.py
src/qimpy/dft/geometry/_dynamics.py
src/qimpy/dft/geometry/_fixed.py
src/qimpy/dft/geometry/_geometry.py
src/qimpy/dft/geometry/_gradient.py
src/qimpy/dft/geometry/_history.py
src/qimpy/dft/geometry/_relax.py
src/qimpy/dft/geometry/_stepper.py
src/qimpy/dft/geometry/thermostat.py
src/qimpy/dft/ions/__init__.py
src/qimpy/dft/ions/_ions.py
src/qimpy/dft/ions/_ions_atomic.py
src/qimpy/dft/ions/_ions_projectors.py
src/qimpy/dft/ions/_ions_update.py
src/qimpy/dft/ions/_lowdin.py
src/qimpy/dft/ions/_pseudo_quantum_numbers.py
src/qimpy/dft/ions/_pseudopotential.py
src/qimpy/dft/ions/_read_upf.py
src/qimpy/dft/ions/symbols.py
src/qimpy/dft/ions/test_pseudopotential.py
src/qimpy/grid/__init__.py
src/qimpy/grid/_change.py
src/qimpy/grid/_coulomb.py
src/qimpy/grid/_fft.py
src/qimpy/grid/_field.py
src/qimpy/grid/_field_symmetrizer.py
src/qimpy/grid/_grid.py
src/qimpy/grid/test_change.py
src/qimpy/grid/test_common.py
src/qimpy/grid/test_coulomb.py
src/qimpy/grid/test_fft.py
src/qimpy/grid/test_field.py
src/qimpy/interfaces/__init__.py
src/qimpy/interfaces/ase.py
src/qimpy/interfaces/xsf.py
src/qimpy/io/__init__.py
src/qimpy/io/_checkpoint.py
src/qimpy/io/_log_config.py
src/qimpy/io/_unit.py
src/qimpy/io/dict.py
src/qimpy/io/yaml.py
src/qimpy/lattice/__init__.py
src/qimpy/lattice/_kpoints.py
src/qimpy/lattice/_lattice.py
src/qimpy/lattice/_lattice_systems.py
src/qimpy/math/__init__.py
src/qimpy/math/_integer.py
src/qimpy/math/_linalg.py
src/qimpy/math/_radial_function.py
src/qimpy/math/_spherical_harmonics_data.py
src/qimpy/math/_spherical_harmonics_generate.py
src/qimpy/math/quintic_spline.py
src/qimpy/math/spherical_bessel.py
src/qimpy/math/spherical_harmonics.py
src/qimpy/math/test_quintic_spline.py
src/qimpy/math/test_spherical_bessel.py
src/qimpy/math/test_spherical_harmonics.py
src/qimpy/mpi/__init__.py
src/qimpy/mpi/_async_reduce.py
src/qimpy/mpi/_bufferview.cpp
src/qimpy/mpi/_process_grid.py
src/qimpy/mpi/_taskdivision.py
src/qimpy/mpi/_waitable.py
src/qimpy/mpi/globalreduce.py
src/qimpy/symmetries/__init__.py
src/qimpy/symmetries/_grid.py
src/qimpy/symmetries/_lattice.py
src/qimpy/symmetries/_positions.py
src/qimpy/symmetries/_symmetries.py
src/qimpy/transport/__init__.py
src/qimpy/transport/__main__.py
src/qimpy/transport/_geometry.py
src/qimpy/transport/_main.py
src/qimpy/transport/_material.py
src/qimpy/transport/_transport.py
src/qimpy/transport/test_geometry.py
src/qimpy/transport/advect/__init__.py
src/qimpy/transport/advect/_advect.py
src/qimpy/transport/advect/test_advect.py
src/qimpy/transport/collide/__init__.py