CHANGELOG.rst
CONTRIBUTING.rst
LICENSE
MANIFEST.in
README.rst
config.py
setup.cfg
setup.py
siteconfig_example.py
c/_gpaw.h
c/_gpaw_so.c
c/array.h
c/bc.c
c/bc.h
c/blacs.c
c/blas.c
c/constraints.c
c/elpa.c
c/extensions.h
c/f2c.h
c/fd_preconditioner.c
c/fftw.c
c/lcao.c
c/lfc.c
c/lfc.h
c/lfc2.c
c/main.c
c/mpi.c
c/mympi.h
c/operators.c
c/operators.h
c/plane_wave.c
c/plt.c
c/point_charges.c
c/spline.c
c/spline.h
c/symmetry.c
c/tetra.c
c/threading.h
c/transformers.c
c/transformers.h
c/utilities.c
c/wigner_seitz.c
c/woperators.c
c/bmgs/bmgs.c
c/bmgs/bmgs.h
c/bmgs/cut.c
c/bmgs/fd.c
c/bmgs/interpolate.c
c/bmgs/paste.c
c/bmgs/relax.c
c/bmgs/restrict.c
c/bmgs/spherical_harmonics.h
c/bmgs/spline.c
c/bmgs/stencils.c
c/bmgs/translate.c
c/bmgs/wfd.c
c/bmgs/wrelax.c
c/bmgs/zero.c
c/gpu/bc.c
c/gpu/blas.c
c/gpu/bmgs.h
c/gpu/cuda.h
c/gpu/debug.c
c/gpu/debug.h
c/gpu/gpu-align.h
c/gpu/gpu-complex.h
c/gpu/gpu-runtime.h
c/gpu/gpu.h
c/gpu/hip.h
c/gpu/operators.c
c/gpu/pwlfc-expand.c
c/gpu/setup.c
c/gpu/transformers.c
c/gpu/kernels/cut.cpp
c/gpu/kernels/elementwise.cpp
c/gpu/kernels/ext-potential.cpp
c/gpu/kernels/fd.cpp
c/gpu/kernels/interpolate.cpp
c/gpu/kernels/lfc-reduce-kernel.cpp
c/gpu/kernels/lfc-reduce.cpp
c/gpu/kernels/lfc.cpp
c/gpu/kernels/linalg.cpp
c/gpu/kernels/mblas.cpp
c/gpu/kernels/paste.cpp
c/gpu/kernels/pwlfc-expand.cpp
c/gpu/kernels/reduce-kernel.cpp
c/gpu/kernels/reduce.cpp
c/gpu/kernels/relax.cpp
c/gpu/kernels/restrict.cpp
c/gpu/kernels/translate.cpp
c/xc/ensemble_gga.c
c/xc/libvdwxc.c
c/xc/libxc.c
c/xc/m06l.c
c/xc/pbe.c
c/xc/pw91.c
c/xc/revtpss.c
c/xc/revtpss_c_pbe.c
c/xc/rpbe.c
c/xc/tpss.c
c/xc/vdw.c
c/xc/xc.c
c/xc/xc_gpaw.h
c/xc/xc_mgga.c
c/xc/xc_mgga.h
gpaw/__init__.py
gpaw/__main__.py
gpaw/ae.py
gpaw/ah.py
gpaw/arraydict.py
gpaw/atomrotations.py
gpaw/band_descriptor.py
gpaw/basis_data.py
gpaw/berryphase.py
gpaw/bfield.py
gpaw/blacs.py
gpaw/borncharges.py
gpaw/broadcast_imports.py
gpaw/bztools.py
gpaw/calculator.py
gpaw/cluster.py
gpaw/coding_style.py
gpaw/convergence_criteria.py
gpaw/coulomb.py
gpaw/densities.py
gpaw/density.py
gpaw/dipole_correction.py
gpaw/domain.py
gpaw/dos.py
gpaw/dscf.py
gpaw/electrostatic_potential.py
gpaw/elf.py
gpaw/entry_points.py
gpaw/external.py
gpaw/fd_operators.py
gpaw/ffbt.py
gpaw/fftw.py
gpaw/forces.py
gpaw/fulldiag.py
gpaw/gaunt.py
gpaw/gauss.py
gpaw/grid_descriptor.py
gpaw/hamiltonian.py
gpaw/heg.py
gpaw/helmholtz.py
gpaw/hgh.py
gpaw/hgh_parameters.py
gpaw/hubbard.py
gpaw/hyperfine.py
gpaw/ibz2bz.py
gpaw/jellium.py
gpaw/kohnsham_layouts.py
gpaw/kpoint.py
gpaw/kpt_descriptor.py
gpaw/kpt_refine.py
gpaw/lfc.py
gpaw/matrix.py
gpaw/matrix_descriptor.py
gpaw/mixer.py
gpaw/mom.py
gpaw/mpi.py
gpaw/occupations.py
gpaw/output.py
gpaw/overlap.py
gpaw/pair_density.py
gpaw/pair_overlap.py
gpaw/poisson.py
gpaw/poisson_extravacuum.py
gpaw/poisson_moment.py
gpaw/preconditioner.py
gpaw/projections.py
gpaw/pseudopotential.py
gpaw/py.typed
gpaw/quiz.py
gpaw/rotation.py
gpaw/scf.py
gpaw/setup.py
gpaw/setup_data.py
gpaw/spherical_harmonics.py
gpaw/spinorbit.py
gpaw/spline.py
gpaw/stress.py
gpaw/symmetry.py
gpaw/tetrahedron.py
gpaw/transformers.py
gpaw/typing.py
gpaw/unfold.py
gpaw/upf.py
gpaw/wannier90.py
gpaw/wfd_operators.py
gpaw/xas.py
gpaw/yml.py
gpaw/zero_field_splitting.py
gpaw.egg-info/PKG-INFO
gpaw.egg-info/SOURCES.txt
gpaw.egg-info/dependency_links.txt
gpaw.egg-info/entry_points.txt
gpaw.egg-info/requires.txt
gpaw.egg-info/top_level.txt
gpaw/analyse/__init__.py
gpaw/analyse/eed.py
gpaw/analyse/expandyl.py
gpaw/analyse/hirshfeld.py
gpaw/analyse/multipole.py
gpaw/analyse/observers.py
gpaw/analyse/overlap.py
gpaw/analyse/simple_stm.py
gpaw/analyse/vdwradii.py
gpaw/analyse/wignerseitz.py
gpaw/atom/__init__.py
gpaw/atom/aeatom.py
gpaw/atom/all_electron.py
gpaw/atom/analyse_setup.py
gpaw/atom/atompaw.py
gpaw/atom/basis.py
gpaw/atom/check.py
gpaw/atom/configurations.py
gpaw/atom/filter.py
gpaw/atom/generator.py
gpaw/atom/generator2.py
gpaw/atom/gpaw_basis.py
gpaw/atom/gpaw_setup.py
gpaw/atom/optimize.py
gpaw/atom/radialgd.py
gpaw/atom/shapefunc.py
gpaw/cdft/__init__.py
gpaw/cdft/cdft.py
gpaw/cdft/cdft_coupling.py
gpaw/cli/__init__.py
gpaw/cli/complete.py
gpaw/cli/completion.py
gpaw/cli/dos.py
gpaw/cli/gpw.py
gpaw/cli/info.py
gpaw/cli/install_data.py
gpaw/cli/main.py
gpaw/cli/python.py
gpaw/cli/quick.py
gpaw/cli/run.py
gpaw/cli/sbatch.py
gpaw/cli/test.py
gpaw/core/__init__.py
gpaw/core/arrays.py
gpaw/core/atom_arrays.py
gpaw/core/atom_centered_functions.py
gpaw/core/domain.py
gpaw/core/matrix.py
gpaw/core/plane_waves.py
gpaw/core/pwacf.py
gpaw/core/uniform_grid.py
gpaw/data/__init__.py
gpaw/data/g2_1_ref.py
gpaw/defects/__init__.py
gpaw/dfpt/__init__.py
gpaw/dfpt/dynamicalmatrix.py
gpaw/dfpt/electronphononcoupling.py
gpaw/dfpt/kpointcontainer.py
gpaw/dfpt/linearsolver.py
gpaw/dfpt/mixer.py
gpaw/dfpt/perturbation.py
gpaw/dfpt/phononcalculator.py
gpaw/dfpt/phononperturbation.py
gpaw/dfpt/phonons.py
gpaw/dfpt/poisson.py
gpaw/dfpt/preconditioner.py
gpaw/dfpt/responsecalculator.py
gpaw/dfpt/scipylinearsolver.py
gpaw/dfpt/sternheimeroperator.py
gpaw/dfpt/wavefunctions.py
gpaw/directmin/__init__.py
gpaw/directmin/derivatives.py
gpaw/directmin/etdm.py
gpaw/directmin/ls_etdm.py
gpaw/directmin/sd_etdm.py
gpaw/directmin/tools.py
gpaw/directmin/functional/__init__.py
gpaw/directmin/functional/ks.py
gpaw/directmin/lcao/__init__.py
gpaw/directmin/lcao/directmin_lcao.py
gpaw/eigensolvers/__init__.py
gpaw/eigensolvers/cg.py
gpaw/eigensolvers/davidson.py
gpaw/eigensolvers/diagonalizerbackend.py
gpaw/eigensolvers/direct.py
gpaw/eigensolvers/eigensolver.py
gpaw/eigensolvers/rmmdiis.py
gpaw/elph/__init__.py
gpaw/elph/displacements.py
gpaw/elph/electronphonon.py
gpaw/elph/filter.py
gpaw/elph/gmatrix.py
gpaw/elph/gpts.py
gpaw/elph/raman_calculator.py
gpaw/elph/raman_data.py
gpaw/elph/supercell.py
gpaw/fdtd/__init__.py
gpaw/fdtd/poisson_fdtd.py
gpaw/fdtd/polarizable_material.py
gpaw/fdtd/potential_couplers.py
gpaw/gpu/__init__.py
gpaw/gpu/mpi.py
gpaw/gpu/cpupy/__init__.py
gpaw/gpu/cpupy/cublas.py
gpaw/gpu/cpupy/fft.py
gpaw/gpu/cpupy/linalg.py
gpaw/gpu/cpupy/random.py
gpaw/gpu/cpupyx/__init__.py
gpaw/gpu/cpupyx/fft.py
gpaw/gpu/cpupyx/scipy.py
gpaw/hybrids/__init__.py
gpaw/hybrids/coulomb.py
gpaw/hybrids/eigenvalues.py
gpaw/hybrids/energy.py
gpaw/hybrids/forces.py
gpaw/hybrids/kpts.py
gpaw/hybrids/paw.py
gpaw/hybrids/scf.py
gpaw/hybrids/symmetry.py
gpaw/hybrids/wrapper.py
gpaw/hybrids/wstc.py
gpaw/inducedfield/__init__.py
gpaw/inducedfield/inducedfield_base.py
gpaw/inducedfield/inducedfield_fdtd.py
gpaw/inducedfield/inducedfield_lrtddft.py
gpaw/inducedfield/inducedfield_tddft.py
gpaw/io/__init__.py
gpaw/io/fmf.py
gpaw/io/logger.py
gpaw/io/old.py
gpaw/io/tar.py
gpaw/lcao/__init__.py
gpaw/lcao/analyse_basis.py
gpaw/lcao/atomic_correction.py
gpaw/lcao/bsse.py
gpaw/lcao/dipoletransition.py
gpaw/lcao/eigensolver.py
gpaw/lcao/el_ph.py
gpaw/lcao/generate_extended.py
gpaw/lcao/generate_ngto_augmented.py
gpaw/lcao/local_orbitals.py
gpaw/lcao/overlap.py
gpaw/lcao/projected_wannier.py
gpaw/lcao/pwf2.py
gpaw/lcao/scissors.py
gpaw/lcao/tci.py
gpaw/lcao/tightbinding.py
gpaw/lcao/tools.py
gpaw/lcaotddft/__init__.py
gpaw/lcaotddft/densitymatrix.py
gpaw/lcaotddft/dipolemomentwriter.py
gpaw/lcaotddft/energywriter.py
gpaw/lcaotddft/frequencydensitymatrix.py
gpaw/lcaotddft/hamiltonian.py
gpaw/lcaotddft/ksdecomposition.py
gpaw/lcaotddft/laser.py
gpaw/lcaotddft/linedensity.py
gpaw/lcaotddft/logger.py
gpaw/lcaotddft/magneticmomentwriter.py
gpaw/lcaotddft/observer.py
gpaw/lcaotddft/propagators.py
gpaw/lcaotddft/qed.py
gpaw/lcaotddft/quadrupolemomentwriter.py
gpaw/lcaotddft/restartfilewriter.py
gpaw/lcaotddft/tcm.py
gpaw/lcaotddft/timedensitymatrix.py
gpaw/lcaotddft/utilities.py
gpaw/lcaotddft/wfwriter.py
gpaw/lrtddft/__init__.py
gpaw/lrtddft/apmb.py
gpaw/lrtddft/convergence.py
gpaw/lrtddft/dielectric.py
gpaw/lrtddft/excitation.py
gpaw/lrtddft/excited_state.py
gpaw/lrtddft/finite_differences.py
gpaw/lrtddft/kssingle.py
gpaw/lrtddft/omega_matrix.py
gpaw/lrtddft/spectrum.py
gpaw/lrtddft2/__init__.py
gpaw/lrtddft2/eta.py
gpaw/lrtddft2/k_matrix.py
gpaw/lrtddft2/ks_singles.py
gpaw/lrtddft2/lr_communicators.py
gpaw/lrtddft2/lr_layouts.py
gpaw/lrtddft2/lr_response.py
gpaw/lrtddft2/lr_transitions.py
gpaw/lrtddft2/tools.py
gpaw/new/__init__.py
gpaw/new/ase_interface.py
gpaw/new/backwards_compatibility.py
gpaw/new/basis.py
gpaw/new/brillouin.py
gpaw/new/builder.py
gpaw/new/c.py
gpaw/new/calculation.py
gpaw/new/density.py
gpaw/new/eigensolver.py
gpaw/new/gpw.py
gpaw/new/hamiltonian.py
gpaw/new/ibzwfs.py
gpaw/new/input_parameters.py
gpaw/new/logger.py
gpaw/new/orbmag.py
gpaw/new/poisson.py
gpaw/new/pot_calc.py
gpaw/new/potential.py
gpaw/new/rttddft.py
gpaw/new/scf.py
gpaw/new/smearing.py
gpaw/new/spinors.py
gpaw/new/spinspiral.py
gpaw/new/symmetry.py
gpaw/new/wave_functions.py
gpaw/new/xc.py
gpaw/new/fd/__init__.py
gpaw/new/fd/builder.py
gpaw/new/fd/pot_calc.py
gpaw/new/lcao/__init__.py
gpaw/new/lcao/builder.py
gpaw/new/lcao/eigensolver.py
gpaw/new/lcao/forces.py
gpaw/new/lcao/hamiltonian.py
gpaw/new/lcao/hybrids.py
gpaw/new/lcao/wave_functions.py
gpaw/new/pw/__init__.py
gpaw/new/pw/builder.py
gpaw/new/pw/fulldiag.py
gpaw/new/pw/hamiltonian.py
gpaw/new/pw/poisson.py
gpaw/new/pw/pot_calc.py
gpaw/new/pw/stress.py
gpaw/new/pwfd/__init__.py
gpaw/new/pwfd/builder.py
gpaw/new/pwfd/davidson.py
gpaw/new/pwfd/wave_functions.py
gpaw/new/tb/__init__.py
gpaw/new/tb/builder.py
gpaw/nlopt/__init__.py
gpaw/nlopt/basic.py
gpaw/nlopt/linear.py
gpaw/nlopt/matrixel.py
gpaw/nlopt/shg.py
gpaw/nlopt/shift.py
gpaw/pes/__init__.py
gpaw/pes/continuum.py
gpaw/pes/dos.py
gpaw/pes/ds_beta.py
gpaw/pes/state.py
gpaw/pes/tddft.py
gpaw/point_groups/__init__.py
gpaw/point_groups/__main__.py
gpaw/point_groups/check.py
gpaw/point_groups/cli.py
gpaw/point_groups/group.py
gpaw/point_groups/groups.py
gpaw/pw/__init__.py
gpaw/pw/density.py
gpaw/pw/descriptor.py
gpaw/pw/hamiltonian.py
gpaw/pw/lfc.py
gpaw/pw/poisson.py
gpaw/raman/__init__.py
gpaw/raman/raman.py
gpaw/response/__init__.py
gpaw/response/bse.py
gpaw/response/chi0.py
gpaw/response/chi0_data.py
gpaw/response/chiks.py
gpaw/response/context.py
gpaw/response/coulomb_kernels.py
gpaw/response/density_kernels.py
gpaw/response/df.py
gpaw/response/drude.py
gpaw/response/dyson.py
gpaw/response/frequencies.py
gpaw/response/fxc_kernels.py
gpaw/response/g0w0.py
gpaw/response/g0w0_kernels.py
gpaw/response/gamma_int.py
gpaw/response/goldstone.py
gpaw/response/groundstate.py
gpaw/response/gw_bands.py
gpaw/response/heisenberg.py
gpaw/response/hilbert.py
gpaw/response/integrators.py
gpaw/response/jdos.py
gpaw/response/kspair.py
gpaw/response/localft.py
gpaw/response/matrix_elements.py
gpaw/response/mft.py
gpaw/response/pair.py
gpaw/response/pair_functions.py
gpaw/response/pair_integrator.py
gpaw/response/pair_transitions.py
gpaw/response/paw.py
gpaw/response/pw_parallelization.py
gpaw/response/q0_correction.py
gpaw/response/qeh.py
gpaw/response/screened_interaction.py
gpaw/response/site_kernels.py
gpaw/response/site_paw.py
gpaw/response/susceptibility.py
gpaw/response/symmetry.py
gpaw/response/temp.py
gpaw/response/tool.py
gpaw/response/wgg.py
gpaw/solvation/__init__.py
gpaw/solvation/calculator.py
gpaw/solvation/cavity.py
gpaw/solvation/dielectric.py
gpaw/solvation/gridmem.py
gpaw/solvation/hamiltonian.py
gpaw/solvation/interactions.py
gpaw/solvation/poisson.py
gpaw/solvation/sjm.py
gpaw/sphere/__init__.py
gpaw/sphere/integrate.py
gpaw/sphere/lebedev.py
gpaw/sphere/rshe.py
gpaw/tddft/__init__.py
gpaw/tddft/abc.py
gpaw/tddft/ehrenfest.py
gpaw/tddft/folding.py
gpaw/tddft/laser.py
gpaw/tddft/propagators.py
gpaw/tddft/spectrum.py
gpaw/tddft/tdopers.py
gpaw/tddft/units.py
gpaw/tddft/utils.py
gpaw/tddft/solvers/__init__.py
gpaw/tddft/solvers/base.py
gpaw/tddft/solvers/bicgstab.py
gpaw/tddft/solvers/cscg.py
gpaw/test/__init__.py
gpaw/test/conftest.py
gpaw/test/crontab.py
gpaw/test/fuzz.py
gpaw/test/test_AA_enthalpy.py
gpaw/test/test_Gauss.py
gpaw/test/test_ae.py
gpaw/test/test_aeatom.py
gpaw/test/test_aedensity.py
gpaw/test/test_atomic_el_pot.py
gpaw/test/test_atoms_mismatch.py
gpaw/test/test_atoms_too_close.py
gpaw/test/test_berryphase.py
gpaw/test/test_broadcast_imports.py
gpaw/test/test_broydenmixer.py
gpaw/test/test_cluster.py
gpaw/test/test_complete.py
gpaw/test/test_complex.py
gpaw/test/test_coreeig.py
gpaw/test/test_coulomb.py
gpaw/test/test_diagonalizer_backend.py
gpaw/test/test_dipole.py
gpaw/test/test_dipole_me.py
gpaw/test/test_dipole_new.py
gpaw/test/test_ds_beta.py
gpaw/test/test_fermilevel.py
gpaw/test/test_fermisplit.py
gpaw/test/test_ffbt.py
gpaw/test/test_fixdensity.py
gpaw/test/test_fixdensity_mgga.py
gpaw/test/test_fixmom.py
gpaw/test/test_fixocc.py
gpaw/test/test_force_as_stop.py
gpaw/test/test_fuzz.py
gpaw/test/test_gaunt.py
gpaw/test/test_gauss_func.py
gpaw/test/test_gauss_wave.py
gpaw/test/test_generate_gpwfiles.py
gpaw/test/test_ibz2bz.py
gpaw/test/test_ibzqpt.py
gpaw/test/test_inducedfield_lrtddft.py
gpaw/test/test_inducedfield_td.py
gpaw/test/test_initial_occs.py
gpaw/test/test_jellium.py
gpaw/test/test_kpt.py
gpaw/test/test_kpt_refine.py
gpaw/test/test_libelpa.py
gpaw/test/test_mpicomm.py
gpaw/test/test_muffintinpot.py
gpaw/test/test_multipoleH2O.py
gpaw/test/test_multipoletest.py
gpaw/test/test_negative_eigerror.py
gpaw/test/test_new_calculator.py
gpaw/test/test_occupations.py
gpaw/test/test_orbmag.py
gpaw/test/test_overlap.py
gpaw/test/test_potential.py
gpaw/test/test_rattle.py
gpaw/test/test_reuse_wfs.py
gpaw/test/test_reuse_wfs_celldisp.py
gpaw/test/test_scf_criteria.py
gpaw/test/test_spectrum.py
gpaw/test/test_spherical_harmonics.py
gpaw/test/test_spinorbit_Kr.py
gpaw/test/test_stdout.py
gpaw/test/test_timelimit.py
gpaw/test/test_timing.py
gpaw/test/test_too_close.py
gpaw/test/test_vdwradii.py
gpaw/test/test_warn_missing_mode.py
gpaw/test/test_watermodel.py
gpaw/test/ase_features/__init__.py
gpaw/test/ase_features/autoneb.py
gpaw/test/ase_features/test_ase3k.py
gpaw/test/ase_features/test_ase3k_version.py
gpaw/test/big/__init__.py
gpaw/test/big/dcdft/__init__.py
gpaw/test/big/dcdft/analyse.py
gpaw/test/big/dcdft/pbe_abinit_fhi.py
gpaw/test/big/dcdft/pbe_abinit_hgh.py
gpaw/test/big/dcdft/pbe_abinit_paw.py
gpaw/test/big/dcdft/pbe_aims.py
gpaw/test/big/dcdft/pbe_gpaw_pw.py
gpaw/test/big/dcdft/pbe_gpaw_pw_verify.py
gpaw/test/big/hsk/__init__.py
gpaw/test/big/hsk/hsk.py
gpaw/test/big/setups/__init__.py
gpaw/test/big/test_systems/__init__.py
gpaw/test/big/test_systems/agts.py
gpaw/test/big/test_systems/create.py
gpaw/test/corehole/__init__.py
gpaw/test/corehole/test_h2o.py
gpaw/test/corehole/test_h2o_dks.py
gpaw/test/corehole/test_h2o_recursion.py
gpaw/test/corehole/test_li2.py
gpaw/test/corehole/test_si.py
gpaw/test/dscf/__init__.py
gpaw/test/dscf/dscf_forces.py
gpaw/test/dscf/test_dscf_lcao.py
gpaw/test/eigen/__init__.py
gpaw/test/eigen/test_blocked_rmm_diis.py
gpaw/test/eigen/test_cg.py
gpaw/test/eigen/test_cg2.py
gpaw/test/eigen/test_davidson.py
gpaw/test/eigen/test_keep_htpsit.py
gpaw/test/elph/__init__.py
gpaw/test/elph/conftest.py
gpaw/test/elph/test_displacements.py
gpaw/test/elph/test_electronphonon.py
gpaw/test/elph/test_elph_li.py
gpaw/test/elph/test_gmatrix.py
gpaw/test/elph/test_gpts_helper.py
gpaw/test/elph/test_gradient.py
gpaw/test/elph/test_ramancalculator.py
gpaw/test/elph/test_resonant_term.py
gpaw/test/elph/test_supercell.py
gpaw/test/ext_potential/__init__.py
gpaw/test/ext_potential/stark_shift.py
gpaw/test/ext_potential/test_b_field.py
gpaw/test/ext_potential/test_collection.py
gpaw/test/ext_potential/test_constant_e_field.py
gpaw/test/ext_potential/test_external.py
gpaw/test/ext_potential/test_external_pw.py
gpaw/test/ext_potential/test_harmonic.py
gpaw/test/ext_potential/test_point_charge.py
gpaw/test/ext_potential/test_step.py
gpaw/test/exx/__init__.py
gpaw/test/exx/test_coarse.py
gpaw/test/exx/test_derivs.py
gpaw/test/exx/test_double_cell.py
gpaw/test/exx/test_exx.py
gpaw/test/exx/test_exx_scf.py
gpaw/test/exx/test_forces_ut.py
gpaw/test/exx/test_kpts.py
gpaw/test/exx/test_unocc.py
gpaw/test/exx/test_xc.py
gpaw/test/fd_ops/__init__.py
gpaw/test/fd_ops/test_gd.py
gpaw/test/fd_ops/test_gradient.py
gpaw/test/fd_ops/test_laplace.py
gpaw/test/fd_ops/test_nabla.py
gpaw/test/fd_ops/test_non_periodic.py
gpaw/test/fd_ops/test_transformations.py
gpaw/test/fdtd/__init__.py
gpaw/test/fdtd/test_ed.py
gpaw/test/fdtd/test_ed_inducedfield.py
gpaw/test/fdtd/test_ed_shapes.py
gpaw/test/fdtd/test_ed_wrapper.py
gpaw/test/fileio/__init__.py
gpaw/test/fileio/test_ascii_art.py
gpaw/test/fileio/test_file_reference.py
gpaw/test/fileio/test_idiotproof_setup.py
gpaw/test/fileio/test_parallel.py
gpaw/test/fileio/test_read_old_gpw.py
gpaw/test/fileio/test_refine.py
gpaw/test/fileio/test_restart.py
gpaw/test/fileio/test_restart_density.py
gpaw/test/fileio/test_wfs_auto.py
gpaw/test/fileio/test_wfs_io.py
gpaw/test/fileio/test_yaml.py
gpaw/test/generic/__init__.py
gpaw/test/generic/colinear.py
gpaw/test/generic/test_2Al.py
gpaw/test/generic/test_8Si.py
gpaw/test/generic/test_Cl_minus.py
gpaw/test/generic/test_Cu.py
gpaw/test/generic/test_H_force.py
gpaw/test/generic/test_IP_oxygen.py
gpaw/test/generic/test_al_chain.py
gpaw/test/generic/test_asym_box.py
gpaw/test/generic/test_bulk.py
gpaw/test/generic/test_guc_force.py
gpaw/test/generic/test_hydrogen.py
gpaw/test/generic/test_mixer.py
gpaw/test/generic/test_move_across_cell.py
gpaw/test/generic/test_proton.py
gpaw/test/generic/test_relax.py
gpaw/test/generic/test_si.py
gpaw/test/generic/test_si_primitive.py
gpaw/test/gllb/__init__.py
gpaw/test/gllb/test_atomic.py
gpaw/test/gllb/test_diamond.py
gpaw/test/gllb/test_gllbghost.py
gpaw/test/gllb/test_metallic.py
gpaw/test/gllb/test_ne.py
gpaw/test/gllb/test_ne_disc.py
gpaw/test/gllb/test_restart_eigenvalues.py
gpaw/test/gllb/test_spin.py
gpaw/test/gllb/test_variants.py
gpaw/test/gpu/__init__.py
gpaw/test/gpu/conftest.py
gpaw/test/gpu/test_blas.py
gpaw/test/gpu/test_cpupy.py
gpaw/test/gpu/test_fd_laplace.py
gpaw/test/gpu/test_fd_transformers.py
gpaw/test/gpu/test_lfc.py
gpaw/test/gpu/test_matrix.py
gpaw/test/gpu/test_mpi.py
gpaw/test/gpu/test_precondition.py
gpaw/test/gpu/test_pw.py
gpaw/test/lcao/__init__.py
gpaw/test/lcao/test_analyse_basis.py
gpaw/test/lcao/test_atomic_corrections.py
gpaw/test/lcao/test_bsse.py
gpaw/test/lcao/test_bulk.py
gpaw/test/lcao/test_density.py
gpaw/test/lcao/test_dipole_transition.py
gpaw/test/lcao/test_dipole_transition2.py
gpaw/test/lcao/test_dos.py
gpaw/test/lcao/test_fd2lcao_restart.py
gpaw/test/lcao/test_fftmixer.py
gpaw/test/lcao/test_force.py
gpaw/test/lcao/test_generate_ngto.py
gpaw/test/lcao/test_gllb_si.py
gpaw/test/lcao/test_h2o.py
gpaw/test/lcao/test_kpts_many_combinations.py
gpaw/test/lcao/test_largecellforce.py
gpaw/test/lcao/test_lcao_complicated.py
gpaw/test/lcao/test_lcao_elpa.py
gpaw/test/lcao/test_lcao_elpa_kpts.py
gpaw/test/lcao/test_lcao_hamiltonian.py
gpaw/test/lcao/test_lcao_parallel.py
gpaw/test/lcao/test_lcao_parallel_kpt.py
gpaw/test/lcao/test_lcao_projections.py
gpaw/test/lcao/test_local_orbitals.py
gpaw/test/lcao/test_pair_and_coulomb.py
gpaw/test/lcao/test_scissors.py
gpaw/test/lcao/test_wf_restart.py
gpaw/test/lcaotddft/__init__.py
gpaw/test/lcaotddft/demo_tddft.py
gpaw/test/lcaotddft/test_circular_dichroism.py
gpaw/test/lcaotddft/test_fxc_is_xc.py
gpaw/test/lcaotddft/test_fxc_rpa.py
gpaw/test/lcaotddft/test_fxc_vs_linearize.py
gpaw/test/lcaotddft/test_laser.py
gpaw/test/lcaotddft/test_lcaotddft_vs_lrtddft.py
gpaw/test/lcaotddft/test_lcaotddft_vs_lrtddft2_rpa.py
gpaw/test/lcaotddft/test_molecule.py
gpaw/test/lcaotddft/test_periodic.py
gpaw/test/lcaotddft/test_replay.py
gpaw/test/lcaotddft/test_restart.py
gpaw/test/lcaotddft/test_rremission.py
gpaw/test/lcaotddft/test_simple.py
gpaw/test/lfc/__init__.py
gpaw/test/lfc/test_derivatives.py
gpaw/test/lfc/test_lf.py
gpaw/test/lfc/test_second_derivative.py
gpaw/test/linalg/__init__.py
gpaw/test/linalg/test_blas.py
gpaw/test/linalg/test_dot.py
gpaw/test/linalg/test_gemm.py
gpaw/test/linalg/test_gemm_complex.py
gpaw/test/linalg/test_lapack.py
gpaw/test/linalg/test_mmm.py
gpaw/test/linalg/test_zher.py
gpaw/test/lrtddft/__init__.py
gpaw/test/lrtddft/test_1.py
gpaw/test/lrtddft/test_2.py
gpaw/test/lrtddft/test_3.py
gpaw/test/lrtddft/test_apmb.py
gpaw/test/lrtddft/test_dielectric.py
gpaw/test/lrtddft/test_excited_state.py
gpaw/test/lrtddft/test_kssingles.py
gpaw/test/lrtddft/test_kssingles_Be.py
gpaw/test/lrtddft/test_lrtddft2.py
gpaw/test/lrtddft/test_lrtddft_basics.py
gpaw/test/lrtddft/test_lrtddft_log.py
gpaw/test/lrtddft/test_pes.py
gpaw/test/lrtddft/test_placzek_profeta_albrecht.py
gpaw/test/lrtddft/test_rraman.py
gpaw/test/lrtddft/test_select.py
gpaw/test/lrtddft2/__init__.py
gpaw/test/lrtddft2/test_Al2.py
gpaw/test/lrtddft2/test_H2O-lcao.py
gpaw/test/lrtddft2/test_parameters.py
gpaw/test/maths/__init__.py
gpaw/test/maths/test_fftw.py
gpaw/test/maths/test_fsbt.py
gpaw/test/mgga/__init__.py
gpaw/test/mgga/test_mgga_restart.py
gpaw/test/mgga/test_mgga_sc.py
gpaw/test/mgga/test_nsc_MGGA.py
gpaw/test/mgga/test_symm.py
gpaw/test/mom/__init__.py
gpaw/test/mom/test_mom_fd_energy.py
gpaw/test/mom/test_mom_lcao_forces.py
gpaw/test/mom/test_mom_lcao_smearing.py
gpaw/test/noncollinear/__init__.py
gpaw/test/noncollinear/test_complex_densmat.py
gpaw/test/noncollinear/test_o2.py
gpaw/test/noncollinear/test_rad_pot.py
gpaw/test/noncollinear/test_soc.py
gpaw/test/ofdft/__init__.py
gpaw/test/ofdft/test_ofdft.py
gpaw/test/ofdft/test_ofdft_pbc.py
gpaw/test/ofdft/test_ofdft_scale.py
gpaw/test/parallel/__init__.py
gpaw/test/parallel/scalapack_pdlasrt_hang.py
gpaw/test/parallel/test_arraydict_redist.py
gpaw/test/parallel/test_augment_grid.py
gpaw/test/parallel/test_blacsdist.py
gpaw/test/parallel/test_compare.py
gpaw/test/parallel/test_davidson_scalapack.py
gpaw/test/parallel/test_diamond_gllb.py
gpaw/test/parallel/test_fd_parallel.py
gpaw/test/parallel/test_fd_parallel_kpt.py
gpaw/test/parallel/test_kptpar.py
gpaw/test/parallel/test_mpi.py
gpaw/test/parallel/test_parallel_eigh.py
gpaw/test/parallel/test_pblas.py
gpaw/test/parallel/test_redistribute_grid.py
gpaw/test/parallel/test_scalapack.py
gpaw/test/parallel/test_scalapack_diag_simple.py
gpaw/test/parallel/test_scalapack_mpirecv_crash.py
gpaw/test/parallel/test_submatrix_redist.py
gpaw/test/pathological/__init__.py
gpaw/test/pathological/test_LDA_unstable.py
gpaw/test/pathological/test_lcao_spos_derivative.py
gpaw/test/pathological/test_nonlocalset.py
gpaw/test/pathological/test_numpy_zdotc_graphite.py
gpaw/test/poisson/__init__.py
gpaw/test/poisson/test_fastpoisson.py
gpaw/test/poisson/test_generalizedlaue.py
gpaw/test/poisson/test_metallic_poisson.py
gpaw/test/poisson/test_poisson.py
gpaw/test/poisson/test_poisson_asym.py
gpaw/test/poisson/test_poisson_extravacuum.py
gpaw/test/poisson/test_poisson_moment.py
gpaw/test/poisson/test_poisson_restart.py
gpaw/test/poisson/test_pw_charged.py
gpaw/test/poisson/test_screened_poisson.py
gpaw/test/pseudopotential/H_pz_hgh.py
gpaw/test/pseudopotential/H_sg15.py
gpaw/test/pseudopotential/O_pz_hgh.py
gpaw/test/pseudopotential/__init__.py
gpaw/test/pseudopotential/test_ah.py
gpaw/test/pseudopotential/test_atompaw.py
gpaw/test/pseudopotential/test_hgh_h2o.py
gpaw/test/pseudopotential/test_sg15_hydrogen.py
gpaw/test/pseudopotential/test_upf_h2o.py
gpaw/test/pw/__init__.py
gpaw/test/pw/test_augment_grids.py
gpaw/test/pw/test_bulk.py
gpaw/test/pw/test_davidson_pw.py
gpaw/test/pw/test_direct.py
gpaw/test/pw/test_electrostatic_potential.py
gpaw/test/pw/test_expert_diag.py
gpaw/test/pw/test_fe_stress_mgga.py
gpaw/test/pw/test_fftmixer.py
gpaw/test/pw/test_fulldiag.py
gpaw/test/pw/test_fulldiag_mgga.py
gpaw/test/pw/test_fulldiagk.py
gpaw/test/pw/test_h.py
gpaw/test/pw/test_interpol.py
gpaw/test/pw/test_lfc.py
gpaw/test/pw/test_moleculecg.py
gpaw/test/pw/test_par_strategies.py
gpaw/test/pw/test_reallfc.py
gpaw/test/pw/test_si_stress.py
gpaw/test/pw/test_si_stress_mgga.py
gpaw/test/pw/test_slab.py
gpaw/test/pw/test_smallanglecell.py
gpaw/test/pw/test_stresstest.py
gpaw/test/radial/__init__.py
gpaw/test/radial/test_integral4.py
gpaw/test/radial/test_lebedev.py
gpaw/test/radial/test_pseudize.py
gpaw/test/radial/test_two_phi_plw_integrals.py
gpaw/test/radial/test_ylexpand.py
gpaw/test/radial/test_yukawa_radial.py
gpaw/test/ralda/__init__.py
gpaw/test/ralda/test_pbe_deriv.py
gpaw/test/ralda/test_ralda_H2.py
gpaw/test/ralda/test_ralda_He.py
gpaw/test/ralda/test_ralda_Ni.py
gpaw/test/response/__init__.py
gpaw/test/response/test_Na_EELS_RPA_tetra_point_comparison.py
gpaw/test/response/test_WGG_GaAs.py
gpaw/test/response/test_afm_hchain_sf_gssALDA.py
gpaw/test/response/test_aluminum_EELS_ALDA.py
gpaw/test/response/test_aluminum_EELS_RPA.py
gpaw/test/response/test_au02_absorption.py
gpaw/test/response/test_bse_MoS2_cut.py
gpaw/test/response/test_bse_aluminum.py
gpaw/test/response/test_bse_parse_bands.py
gpaw/test/response/test_bse_silicon.py
gpaw/test/response/test_chi0.py
gpaw/test/response/test_chi0_intraband.py
gpaw/test/response/test_chi0_update.py
gpaw/test/response/test_chiks.py
gpaw/test/response/test_cobalt_sf_gssALDA.py
gpaw/test/response/test_coulomb.py
gpaw/test/response/test_diamond_absorption.py
gpaw/test/response/test_graphene.py
gpaw/test/response/test_graphene_EELS.py
gpaw/test/response/test_gs_sym_off.py
gpaw/test/response/test_gw_MoS2_cut.py
gpaw/test/response/test_gw_anisotropic.py
gpaw/test/response/test_gw_hBN_extrapolate.py
gpaw/test/response/test_gw_ppa.py
gpaw/test/response/test_gw_restart_file.py
gpaw/test/response/test_gw_si.py
gpaw/test/response/test_gw_spinpol.py
gpaw/test/response/test_gw_too.py
gpaw/test/response/test_gw_vertex.py
gpaw/test/response/test_hchain_supercell.py
gpaw/test/response/test_heisenberg.py
gpaw/test/response/test_hubbard.py
gpaw/test/response/test_iron_sf_ALDA.py
gpaw/test/response/test_iron_sf_gssALDA.py
gpaw/test/response/test_jdos.py
gpaw/test/response/test_localft.py
gpaw/test/response/test_mft.py
gpaw/test/response/test_na_plasmon.py
gpaw/test/response/test_na_plasmons.py
gpaw/test/response/test_na_plasmons_tetrahedron.py
gpaw/test/response/test_nicl2_sf_gssALDA.py
gpaw/test/response/test_parallel_kptpair_extraction.py
gpaw/test/response/test_parallelization.py
gpaw/test/response/test_paw.py
gpaw/test/response/test_pdens_tool.py
gpaw/test/response/test_qeh.py
gpaw/test/response/test_response_band_cutoff.py
gpaw/test/response/test_silicon_chi.py
gpaw/test/response/test_site_kernels.py
gpaw/test/response/test_tetra_point_smoothing.py
gpaw/test/response/test_two-aluminum_chi_RPA.py
gpaw/test/response/test_two_phi_integrals.py
gpaw/test/response/test_unit_sphere_area.py
gpaw/test/response/test_wgg_factorization.py
gpaw/test/rpa/__init__.py
gpaw/test/rpa/rpa_C6_He.py
gpaw/test/rpa/test_rpa_energy_N2.py
gpaw/test/rpa/test_rpa_energy_Na.py
gpaw/test/rpa/test_rpa_energy_Ni.py
gpaw/test/rpa/test_rpa_energy_Si.py
gpaw/test/rsf_yukawa/__init__.py
gpaw/test/rsf_yukawa/test_lrtddft_short.py
gpaw/test/rsf_yukawa/test_rsf_general.py
gpaw/test/rsf_yukawa/test_rsf_ivo_sing_mg.py
gpaw/test/setups/__init__.py
gpaw/test/setups/test_derivative_integrals.py
gpaw/test/setups/test_generator2.py
gpaw/test/setups/test_setup_basis_spec.py
gpaw/test/sic/__init__.py
gpaw/test/sic/test_nscfsic.py
gpaw/test/sic/test_scfsic_h2.py
gpaw/test/solvation/__init__.py
gpaw/test/solvation/test_adm12.py
gpaw/test/solvation/test_forces.py
gpaw/test/solvation/test_forces_symmetry.py
gpaw/test/solvation/test_lrtddft.py
gpaw/test/solvation/test_nan_radius.py
gpaw/test/solvation/test_overlap.py
gpaw/test/solvation/test_pbc.py
gpaw/test/solvation/test_pbc_pos_repeat.py
gpaw/test/solvation/test_poisson.py
gpaw/test/solvation/test_sfgcm06.py
gpaw/test/solvation/test_sjm.py
gpaw/test/solvation/test_solvation_api.py
gpaw/test/solvation/test_spinpol.py
gpaw/test/solvation/test_sss09.py
gpaw/test/solvation/test_swap_atoms.py
gpaw/test/solvation/test_vacuum.py
gpaw/test/solvation/test_water_water.py
gpaw/test/solvation/test_water_water_etdm_lcao.py
gpaw/test/spin/__init__.py
gpaw/test/spin/test_spinFe3plus.py
gpaw/test/spin/test_spin_contamination.py
gpaw/test/spin/test_spinpol.py
gpaw/test/symmetry/__init__.py
gpaw/test/symmetry/test_check.py
gpaw/test/symmetry/test_fractional_translations.py
gpaw/test/symmetry/test_fractional_translations_big.py
gpaw/test/symmetry/test_fractional_translations_med.py
gpaw/test/symmetry/test_kpoint_mapping.py
gpaw/test/symmetry/test_symmetrize_wGG.py
gpaw/test/symmetry/test_symmetry.py
gpaw/test/symmetry/test_symmetry_ft.py
gpaw/test/symmetry/test_usesymm.py
gpaw/test/symmetry/test_usesymm2.py
gpaw/test/tddft/__init__.py
gpaw/test/tddft/test_be_nltd_ip.py
gpaw/test/tddft/test_ehrenfest_nacl.py
gpaw/test/tddft/test_fxc_linearize.py
gpaw/test/tddft/test_molecule.py
gpaw/test/tddft/test_td_na2.py
gpaw/test/utilities/__init__.py
gpaw/test/utilities/test_eed.py
gpaw/test/utilities/test_elf.py
gpaw/test/utilities/test_ewald.py
gpaw/test/utilities/test_ldos.py
gpaw/test/utilities/test_partitioning.py
gpaw/test/utilities/test_simple_stm.py
gpaw/test/utilities/test_wannier_ethylene.py
gpaw/test/vdw/__init__.py
gpaw/test/vdw/test_H_Hirshfeld.py
gpaw/test/vdw/test_ar2.py
gpaw/test/vdw/test_libvdwxc_functionals.py
gpaw/test/vdw/test_libvdwxc_h2.py
gpaw/test/vdw/test_libvdwxc_mbeef.py
gpaw/test/vdw/test_libvdwxc_spin.py
gpaw/test/vdw/test_potential.py
gpaw/test/vdw/test_quick.py
gpaw/test/vdw/test_quick_spin.py
gpaw/test/vdw/test_ts09.py
gpaw/test/xc/__init__.py
gpaw/test/xc/test_XC2.py
gpaw/test/xc/test_atomize.py
gpaw/test/xc/test_beef.py
gpaw/test/xc/test_degeneracy.py
gpaw/test/xc/test_gga_atom.py
gpaw/test/xc/test_lb94.py
gpaw/test/xc/test_lxc_xcatom.py
gpaw/test/xc/test_nonselfconsistent.py
gpaw/test/xc/test_nonselfconsistentLDA.py
gpaw/test/xc/test_pbe_pw91.py
gpaw/test/xc/test_pplda.py
gpaw/test/xc/test_pygga.py
gpaw/test/xc/test_qna_band.py
gpaw/test/xc/test_qna_force.py
gpaw/test/xc/test_qna_spinpol.py
gpaw/test/xc/test_qna_stress.py
gpaw/test/xc/test_revPBE.py
gpaw/test/xc/test_revPBE_Li.py
gpaw/test/xc/test_tb09.py
gpaw/test/xc/test_tpss.py
gpaw/test/xc/test_xc.py
gpaw/test/xc/test_xcatom.py
gpaw/utilities/__init__.py
gpaw/utilities/bader.py
gpaw/utilities/blas.py
gpaw/utilities/cg.py
gpaw/utilities/debug.py
gpaw/utilities/dipole.py
gpaw/utilities/dos.py
gpaw/utilities/ekin.py
gpaw/utilities/elpa.py
gpaw/utilities/ewald.py
gpaw/utilities/extend_grid.py
gpaw/utilities/extrapolate.py
gpaw/utilities/folder.py
gpaw/utilities/gauss.py
gpaw/utilities/gl_quadrature.py
gpaw/utilities/gpts.py
gpaw/utilities/grid.py
gpaw/utilities/grid_redistribute.py
gpaw/utilities/hardware.py
gpaw/utilities/hilbert.py
gpaw/utilities/jth.py
gpaw/utilities/kspot.py
gpaw/utilities/mblas.py
gpaw/utilities/memory.py
gpaw/utilities/nbrun.py
gpaw/utilities/newrelease.py
gpaw/utilities/partition.py
gpaw/utilities/progressbar.py
gpaw/utilities/ps2ae.py
gpaw/utilities/pw.py
gpaw/utilities/scalapack.py
gpaw/utilities/sic.py
gpaw/utilities/timelimit.py
gpaw/utilities/timing.py
gpaw/utilities/tools.py
gpaw/utilities/urlcheck.py
gpaw/utilities/watermodel.py
gpaw/wannier/__init__.py
gpaw/wannier/edmiston_ruedenberg.py
gpaw/wannier/functions.py
gpaw/wannier/overlaps.py
gpaw/wannier/w90.py
gpaw/wavefunctions/__init__.py
gpaw/wavefunctions/arrays.py
gpaw/wavefunctions/base.py
gpaw/wavefunctions/fd.py
gpaw/wavefunctions/fdpw.py
gpaw/wavefunctions/lcao.py
gpaw/wavefunctions/mode.py
gpaw/wavefunctions/pw.py
gpaw/xc/__init__.py
gpaw/xc/bee.py
gpaw/xc/functional.py
gpaw/xc/fxc.py
gpaw/xc/fxc_kernels.py
gpaw/xc/gga.py
gpaw/xc/hybrid.py
gpaw/xc/kernel.py
gpaw/xc/lb94.py
gpaw/xc/lda.py
gpaw/xc/libvdwxc.py
gpaw/xc/libxc.py
gpaw/xc/mgga.py
gpaw/xc/noncollinear.py
gpaw/xc/parametrizedxc.py
gpaw/xc/pawcorrection.py
gpaw/xc/qna.py
gpaw/xc/rpa.py
gpaw/xc/sic.py
gpaw/xc/tb09.py
gpaw/xc/tools.py
gpaw/xc/vdw.py
gpaw/xc/gllb/__init__.py
gpaw/xc/gllb/c_gllbscr.py
gpaw/xc/gllb/c_response.py
gpaw/xc/gllb/c_xc.py
gpaw/xc/gllb/coefficients.py
gpaw/xc/gllb/contribution.py
gpaw/xc/gllb/nonlocalfunctional.py
gpaw/xc/gllb/nonlocalfunctionalfactory.py
gpaw/xc/ri/__init__.py
gpaw/xc/ri/ribasis.py
gpaw/xc/ri/spherical_hse_kernel.py
tools/gpaw-analyse-basis
tools/gpaw-basis
tools/gpaw-plot-parallel-timings
tools/gpaw-runscript
tools/gpaw-setup
tools/gpaw-upfplot