Run spack_foss-2022a_cuda_mpi_omp
Failed tests
-
10-dftbplus_verlet.01-water.inp FAIL
11-dftbplus_ehrenfest.01-benzene.inp FAIL
10-hartree_pfft.01-fft.inp FAIL
09-illegal_system_names.01-duplicated.inp FAIL
10-hartree_pfft.02-fft_corrected.inp FAIL
10-hartree_pfft.03-3d_1d_periodic.inp FAIL
10-hartree_pfft.04-3d_3d_periodic.inp FAIL
10-hartree_pfft.05-3d_2d_periodic.inp FAIL
10-hartree_pfft.06-fft-parstates.inp FAIL
09-illegal_system_names.02-empty.inp FAIL
09-illegal_system_names.03-illegal_character.inp FAIL
09-illegal_system_names.04-white_space.inp FAIL
18-incompatible_timing.01-run.inp FAIL
01-run_mode.01-one_shot.inp FAIL
02-scf_errors.01-rdmft.inp FAIL
11-classical.02-oct.inp FAIL
35-helmholtz_decom.03-parallelepiped_small_box_with_surf_corr.inp FAIL
35-helmholtz_decom.04-cylinder_small_box_with_surf_corr.inp FAIL
35-helmholtz_decom.05-sphere_small_box_with_surf_corr.inp FAIL
11-classical.03-oct_taylor.inp FAIL
23-hybrids.04-parstates.inp FAIL
01-h1d_lin.01-mask.inp FAIL
01-h1d_lin.02-ba.inp FAIL
03-h1d_ati.01.inp FAIL
02-restart.01-ba.inp FAIL
02-restart.02-restart_ba.inp FAIL
04-nfft.01-ba.inp FAIL
07-flux_1d.02-h1d_ati.inp FAIL
10-spm_1d.h1d_lin.inp FAIL
08-laser.03-velocity_gauge.inp FAIL
08-laser.04-velocity_gauge_cheby.inp FAIL
08-laser.05-forces.inp FAIL
07-spin_orbit_coupling.02-rkb.inp FAIL
08-velocities.02-oct.inp FAIL
05-output.01-gs-set1.inp FAIL
10-berkeleygw.01-gs.inp FAIL
05-pfft.02-mask.inp FAIL
05-pfft.03-ba.inp FAIL
06-2D.01-Na_gs.inp FAIL
06-2D.02-Na_few_cy.inp FAIL
12-spm_3d.01-Na_gs.inp FAIL
12-spm_3d.02-Na_td.inp FAIL
09-flux_3d.01-Na_gs_sph.inp FAIL
09-flux_3d.02-Na_td_sph.inp FAIL
09-flux_3d.04-Na_td_cub.inp FAIL
13-arpes_2d.01-gs.inp FAIL
13-arpes_2d.02-td.inp FAIL
13-arpes_2d.03-restart.inp FAIL
18-Bi_pseudodojo_fr.01-gs.inp FAIL
Groups
- components FAIL
- errors FAIL
- finite_systems_1d PASS
- finite_systems_2d PASS
- finite_systems_3d FAIL
- functionals PASS
- lda_u PASS
- linear_response PASS
- long-run FAIL
- maxwell PASS
- multisystem FAIL
- optimal_control FAIL
- periodic_systems FAIL
- photo_electron FAIL
- pseudopotentials FAIL
- real_time FAIL
- short-run FAIL
- symmetries PASS
- tutorials PASS
-
01-derivatives_1d.01.inp PASS
01-derivatives_1d.02-fortran.inp PASS
02-derivatives_2d.01.inp PASS
03-derivatives_3d.01.inp PASS
03-derivatives_3d.02-non-orthogonal.inp PASS
03-derivatives_3d.02-non-orthogonal_unpacked.inp PASS
04-hartree_3d_cg.01-cg_corrected.inp PASS
05-hartree_3d_fft.01-fft.inp PASS
05-hartree_3d_fft.02-fft_corrected.inp PASS
05-hartree_3d_fft.03-3d_1d_periodic.inp PASS
05-hartree_3d_fft.04-3d_3d_periodic.inp PASS
05-hartree_3d_fft.05-3d_2d_periodic.inp PASS
06-hartree_3d_isf.01-isf.inp PASS
07-cholesky_serial.01-real.inp PASS
07-cholesky_serial.02-complex.inp PASS
07-cholesky_serial.03-parindep.inp PASS
08-gs.01-cgs_real.inp PASS
08-gs.02-cgs_complex.inp PASS
08-gs.03-mgs_real.inp PASS
08-gs.04-mgs_complex.inp PASS
08-gs.05-drcgs_real.inp PASS
08-gs.06-drcgs_complex.inp PASS
10-hartree_pfft.01-fft.inp FAIL
10-hartree_pfft.02-fft_corrected.inp FAIL
10-hartree_pfft.03-3d_1d_periodic.inp FAIL
10-hartree_pfft.04-3d_3d_periodic.inp FAIL
10-hartree_pfft.05-3d_2d_periodic.inp FAIL
10-hartree_pfft.06-fft-parstates.inp FAIL
11-hartree_cl.01-fft.inp PASS
12-hartree_direct_3d.01.inp PASS
13-hartree_3d_mg.01-multigrid.inp PASS
14-center-geom.01-run.inp PASS
15-cholesky_parallel.01-real.inp PASS
15-cholesky_parallel.02-complex.inp PASS
16-hartree_3d_psolver.01-psolver.inp PASS
16-hartree_3d_psolver.02-psolver.inp PASS
17-recipe.inp PASS
18-interpolation.01-1d.inp PASS
18-interpolation.02-2d.inp PASS
18-interpolation.03-3d.inp PASS
19-hgh_soc.01-3d.inp PASS
20-dft_u.01-real_mesh.inp PASS
20-dft_u.02-real_submesh.inp PASS
20-dft_u.03-complex_mesh.inp PASS
20-dft_u.04-complex_submesh.inp PASS
20-dft_u.05-real_mesh_unpacked.inp PASS
20-dft_u.06-real_submesh_unpacked.inp PASS
20-dft_u.07-complex_mesh_unpacked.inp PASS
20-dft_u.08-complex_submesh_unpacked.inp PASS
21-hamiltonian_apply.01-Si.inp PASS
22-density_calc.01-Si.inp PASS
23-exponential_apply.01-jellium.inp PASS
24-boundaries.01-jellium.inp PASS
25-subspace.01-jellium.inp PASS
26-batch_ops.01-jellium.inp PASS
26-batch_ops.02-jellium-complex.inp PASS
26-batch_ops.03-jellium-spinor.inp PASS
27-clock.01.inp PASS
28-cgal.01.inp PASS
29-linear_solver.01-real.inp PASS
30-eigensolver.01.inp PASS
31-grid_interpolation.01.inp PASS
32-hash-tables.01-iihash.inp PASS
32-hash-tables.02-sihash.inp PASS
32-hash-tables.03-sphash.inp PASS
33-mpiwrappers.01-wrappers.inp PASS
34-regridding.01-samespacing-mixed.inp PASS
34-regridding.02-samespacing-parstates.inp PASS
34-regridding.03-samespacing-pardomains.inp PASS
34-regridding.04-spacing-ratio3-mixed.inp PASS
34-regridding.05-spacing-ratio3-parstates.inp PASS
34-regridding.06-spacing-ratio3-pardomains.inp PASS
34-regridding.07-spacing-ratio3-nearestneighbor-mixed.inp PASS
34-regridding.08-spacing-ratio3-nearestneighbor-parstates.inp PASS
34-regridding.09-spacing-ratio3-nearestneighbor-pardomains.inp PASS
35-helmholtz_decom.01-large_box_no_surf_corr.inp PASS
35-helmholtz_decom.02-small_box_no_surf_corr.inp PASS
35-helmholtz_decom.03-parallelepiped_small_box_with_surf_corr.inp FAIL
35-helmholtz_decom.04-cylinder_small_box_with_surf_corr.inp FAIL
35-helmholtz_decom.05-sphere_small_box_with_surf_corr.inp FAIL
36-maxwell_vector_potential.inp PASS
37-current-density.inp PASS
-
01-hydrogen.01-ground_state.inp PASS
01-hydrogen.02-excited_state.inp PASS
01-hydrogen.03-dummy.inp PASS
01-hydrogen.04-absorbing_boundaries.inp PASS
02-neon_mpi.01-ground_state-IP_par_domains.inp PASS
02-neon_mpi.02-ground_state-kli_par_domains.inp PASS
02-neon_mpi.03-td_calc-kli_par_states.inp PASS
03-He-Hartree-Fock.01-gs.inp PASS
04-lithium.01-ground_state.inp PASS
04-lithium.02-absorbing_boundaries.inp PASS
09-morse.01-gs.inp PASS
09-morse.02-unocc.inp PASS
09-morse.03-td.inp PASS
-
01-cosh_2e_1d.01-gs.inp PASS
01-cosh_2e_1d.02-td.inp PASS
01-quadratic_box.01-ground_state.inp PASS
01-quadratic_box.02-hartree.inp PASS
01-quadratic_box.03-hartree+xc.inp PASS
01-quadratic_box.04-spin_polarized.inp PASS
02-fock-darwin.01-ground_state.inp PASS
02-fock-darwin.02-ground_state.inp PASS
02-fock-darwin.03-ground_state.inp PASS
02-fock-darwin.04-ground_state.inp PASS
02-qd_2e_2d.01-gs.inp PASS
02-qd_2e_2d.02-td.inp PASS
03-helium_atom.01-ground_state.inp PASS
03-helium_atom.02-ground_state.inp PASS
04-biot_savart.01-gs.inp PASS
05-spin_precession.01-ground_state.inp PASS
05-spin_precession.02-time_propagation.inp PASS
06-gdlib.01-gs.inp PASS
07-user_def_box.01-gs.inp PASS
08-constrain.01-gs.inp PASS
08-constrain.02-gs_dir.inp PASS
08-constrain.03-polarized.inp PASS
09-magnetic_2d.01-no_field.inp PASS
09-magnetic_2d.02-gs_gauge_xy.inp PASS
09-magnetic_2d.03-gs_gauge_y.inp PASS
-
01-carbon_atom.01-psf_l0.inp PASS
01-carbon_atom.02-psf_l1.inp PASS
01-carbon_atom.03-static_field.inp PASS
01-carbon_atom.04-smear.inp PASS
02-curvilinear_coordinates.01-gygi.inp PASS
03-magnetic.01-gs-unpolarized.inp PASS
03-magnetic.02-td-unpolarized.inp PASS
03-magnetic.03-gs-polarized.inp PASS
03-magnetic.04-td-polarized.inp PASS
03-magnetic.05-gs-spinors.inp PASS
03-magnetic.06-td-spinors.inp PASS
04-ACBN0_isolated.01-H_unpacked.inp PASS
04-ACBN0_isolated.02-H_packed.inp PASS
04-jellium.01-ground_state.inp PASS
05-forces.01-Na2.inp PASS
05-forces.02-Na2_go.inp PASS
05-output.01-gs-set1.inp FAIL
05-output.02-gs.inp PASS
05-output.03-convert.inp PASS
05-output.04-convert-op.inp PASS
06-restart.01-gs_mixrho.inp PASS
06-restart.02-restart_gs_mixrho.inp PASS
06-restart.03-gs_mixvhxc.inp PASS
06-restart.04-restart_gs_mixvhxc.inp PASS
06-restart.05-restart_gs.inp PASS
06-restart.06-td_calc.inp PASS
06-restart.07-restart_td_calc.inp PASS
07-spin_orbit_coupling.01-hgh.inp PASS
07-spin_orbit_coupling.02-rkb.inp FAIL
08-spin_orbit_coupling_full.01-hgh.inp PASS
08-spin_orbit_coupling_full.02-rkb.inp PASS
08-spin_orbit_coupling_full.03-unocc.inp PASS
09-spinors.01-ground_state.inp PASS
09-spinors.02-rmmdiis.inp PASS
10-fullerene.01-gs.inp PASS
10-intersite.01-Na2.inp PASS
10-intersite.02-silicon.inp PASS
11-full_delta.01-gs.inp PASS
12-forces.01-N2_gs.inp PASS
12-forces.02-N2_gs.inp PASS
12-forces.03-N2_gs.inp PASS
12-intersite_spinors.01-Na2_gs.inp PASS
12-intersite_spinors.02-Na2_td.inp PASS
13-full_potential_hydrogen.01-gs.inp PASS
13-full_potential_hydrogen.02-gs-cg.inp PASS
14-fullerene_unpacked.01-gs.inp PASS
14-fullerene_unpacked.02-td-unpacked.inp PASS
14-fullerene_unpacked.03-td-packed.inp PASS
15-fullerene_stdlcao.01-gs.inp PASS
16-scfinlcao_std.01-gs.inp PASS
17-scfinlcao_alt.01-gs.inp PASS
18-preconditioner_poisson.01-poisson.inp PASS
20-eigensolver.01-cg.inp PASS
20-eigensolver.03-plan.inp PASS
20-eigensolver.04-evolution.inp PASS
20-eigensolver.05-rmmdiis.inp PASS
20-eigensolver.06-rmmdiis-noscalapack.inp PASS
20-eigensolver.07-chebyshev.inp PASS
22-preconditioner.01-none.inp PASS
22-preconditioner.02-filter.inp PASS
22-preconditioner.03-jacobi.inp PASS
22-preconditioner.04-multigrid.inp PASS
22-preconditioner.05-multigrid_rmmdiis.inp PASS
23-go-na2.01-steep.inp PASS
23-go-na2.02-simplex.inp PASS
23-go-na2.03-fire.inp PASS
23-go-na2.04-fire_restart.inp PASS
23-go-na2.05-constrains.inp PASS
24-o2-spin.01-gs.inp PASS
28-carbon_big_box.01-ground_state.inp PASS
29-pcm_chlorine_anion.01-ground_state-n60.inp PASS
29-pcm_chlorine_anion.02-td_prop-n60.inp PASS
29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp PASS
29-pcm_chlorine_anion.04-ground_state-n240.inp PASS
30-local_multipoles.01-gs.inp PASS
30-local_multipoles.02-multipoles.inp PASS
30-local_multipoles.03-multipoles_restart.inp PASS
32-tdpcm_methane.01-ground_state.inp PASS
32-tdpcm_methane.02-td_prop_neq.inp PASS
32-tdpcm_methane.03-td_prop_eom.inp PASS
33-cg.01-orthogonalize_all.inp PASS
33-cg.02-additional_terms.inp PASS
33-cg.03-cg_direction.inp PASS
34-walltime.01-gs_walltime.inp PASS
34-walltime.02-restart_gs.inp PASS
34-walltime.03-td_walltime.inp PASS
34-walltime.04-restart_td.inp PASS
35-slater_x.01-gs.inp PASS
35-slater_x.02-gs_spinors.inp PASS
36-kli_x.01-gs.inp PASS
36-kli_x.02-gs_spinors.inp PASS
37-sternheimer_polarized.01-gs.inp PASS
37-sternheimer_polarized.02-em_resp.inp PASS
38-carbon_atom_cgal_box.01-gs.inp PASS
39-adsic.01-unpolarized.inp PASS
39-adsic.02-polarized.inp PASS
40-evo.01-par_domains.inp PASS
40-evo.02-par_states.inp PASS
41-gpu-bug.01-C.inp PASS
42-full_potential_anc.01-gs.inp PASS
42-full_potential_anc.02-sc-zora.inp PASS
42-full_potential_anc.03-sf-zora.inp PASS
42-full_potential_anc.04-fr-zora.inp PASS
42-full_potential_anc.05-zora-error.inp PASS
43-gga_spinors.01-H.inp PASS
-
01-xc_1d.01-wfs-lda.inp PASS
01-xc_1d.02-wfs-hf.inp PASS
01-xc_1d.lda_csc.inp PASS
01-xc_1d.oep_exx.inp PASS
01-xc_1d.oep_kli.inp PASS
02-xc_2d.01-hartree.inp PASS
02-xc_2d.02-hf.inp PASS
02-xc_2d.gga_b86.inp PASS
02-xc_2d.gga_b86_mgc.inp PASS
02-xc_2d.gga_b88.inp PASS
02-xc_2d.gga_pbe.inp PASS
02-xc_2d.lda_amgb.inp PASS
02-xc_2d.lda_prm.inp PASS
03-xc.01-gs.inp PASS
03-xc.b3lyp_fock.inp PASS
03-xc.b3lyp_oep.inp PASS
03-xc.exx.inp PASS
03-xc.fbex.inp PASS
03-xc.gga_c_am05.inp PASS
03-xc.gga_c_lm.inp PASS
03-xc.gga_c_lyp.inp PASS
03-xc.gga_c_p86.inp PASS
03-xc.gga_c_pbe.inp PASS
03-xc.gga_c_pbe_jrgx.inp PASS
03-xc.gga_c_pbe_sol.inp PASS
03-xc.gga_c_pw91.inp PASS
03-xc.gga_c_xpbe.inp PASS
03-xc.gga_x_am05.inp PASS
03-xc.gga_x_b86.inp PASS
03-xc.gga_x_b86_mgc.inp PASS
03-xc.gga_x_b88.inp PASS
03-xc.gga_x_bayesian.inp PASS
03-xc.gga_xc_b97_d.inp PASS
03-xc.gga_xc_edf1.inp PASS
03-xc.gga_xc_hcth_120.inp PASS
03-xc.gga_xc_hcth_147.inp PASS
03-xc.gga_xc_hcth_407.inp PASS
03-xc.gga_xc_hcth_93.inp PASS
03-xc.gga_xc_mpwlyp1w.inp PASS
03-xc.gga_xc_pbe1w.inp PASS
03-xc.gga_xc_pbelyp1w.inp PASS
03-xc.gga_xc_xlyp.inp PASS
03-xc.gga_x_dk87_r1.inp PASS
03-xc.gga_x_dk87_r2.inp PASS
03-xc.gga_x_ft97_a.inp PASS
03-xc.gga_x_ft97_b.inp PASS
03-xc.gga_x_g96.inp PASS
03-xc.gga_x_lb.inp PASS
03-xc.gga_x_lg93.inp PASS
03-xc.gga_x_mpbe.inp PASS
03-xc.gga_x_mpw91.inp PASS
03-xc.gga_x_optb88_vdw.inp PASS
03-xc.gga_x_optpbe_vdw.inp PASS
03-xc.gga_x_optx.inp PASS
03-xc.gga_x_pbea.inp PASS
03-xc.gga_x_pbe.inp PASS
03-xc.gga_x_pbe_jsjr.inp PASS
03-xc.gga_x_pbek1_vdw.inp PASS
03-xc.gga_x_pbe_r.inp PASS
03-xc.gga_x_pbe_sol.inp PASS
03-xc.gga_x_pw86.inp PASS
03-xc.gga_x_pw91.inp PASS
03-xc.gga_x_rpbe.inp PASS
03-xc.gga_x_wc.inp PASS
03-xc.gga_x_xpbe.inp PASS
03-xc.kli.inp PASS
03-xc.lda_c_gl.inp PASS
03-xc.lda_c_hl.inp PASS
03-xc.lda_c_ob_pw.inp PASS
03-xc.lda_c_ob_pz.inp PASS
03-xc.lda_c_pw.inp PASS
03-xc.lda_c_pw_mod.inp PASS
03-xc.lda_c_pz.inp PASS
03-xc.lda_c_pz_mod.inp PASS
03-xc.lda_c_rpa.inp PASS
03-xc.lda_c_vbh.inp PASS
03-xc.lda_c_vwn.inp PASS
03-xc.lda_c_vwn_rpa.inp PASS
03-xc.lda_c_wigner.inp PASS
03-xc.lda_c_xalpha.inp PASS
03-xc.lda_xc_teter93.inp PASS
03-xc.lda_x.inp PASS
03-xc.mvorb_hse06_fock.inp PASS
03-xc.pbe0_fock.inp PASS
03-xc.pbe0_oep.inp PASS
03-xc.sic_pz.inp PASS
03-xc.slater.inp PASS
04-oep.01-jellium-lsda.inp PASS
04-oep.02-jellium-exx_kli.inp PASS
04-oep.03-jellium-full_exx.inp PASS
05-ks_inversion.01-target_density.inp PASS
05-ks_inversion.02-two_particle.inp PASS
05-ks_inversion.03-inversion.inp PASS
06-rdmft.01-ip.inp PASS
06-rdmft.02-gs_basis.inp PASS
06-rdmft.03-gs_grid.inp PASS
07-sic.01-gs.inp PASS
07-sic.02-scdm.inp PASS
08-vdw_ts.01-gs.inp PASS
09-vdw_ts_sc.01-gs.inp PASS
10-vdw_d3_dna.01-gs_novdw.inp PASS
10-vdw_d3_dna.02-gs_d3.inp PASS
11-vdw_d3.01-gs.inp PASS
12-vdw_solid_c6.01-gs_diamond.inp PASS
12-vdw_solid_c6.02-gs_graphene.inp PASS
13-libvdwxc_h2o.01-vdwdfcx.inp PASS
14-libvdwxc_Be_hcp.01-vdwdfcx.inp PASS
15-oep-CG.01-kli.inp PASS
15-oep-CG.02-oep-dens.inp PASS
16-dressed-rdmft.01-ip.inp PASS
16-dressed-rdmft.02-hf.inp PASS
16-dressed-rdmft.03-rdmft.inp PASS
17-oep-photons.01-kli-spinpolarized.inp PASS
17-oep-photons.02-kli.inp PASS
17-oep-photons.03-oep.inp PASS
18-mgga.01-br89.inp PASS
18-mgga.02-br89_oep.inp PASS
19-qedft-breit-1d.01-etac-px.inp PASS
19-qedft-breit-1d.02-pxlda.inp PASS
20-qedft-breit-2d.01-etac-px.inp PASS
20-qedft-breit-2d.02-pxlda-weak.inp PASS
20-qedft-breit-2d.03-pxlda-strong.inp PASS
21-qedft-breit-3d.01-pxlda-hydrogen.inp PASS
21-qedft-breit-3d.02-pxlda-helium.inp PASS
22-vdw_d3_stress.01-Be_hpc.inp PASS
-
01-nio.01-U5-gs.inp PASS
01-nio.02-unocc.inp PASS
02-ACBN0.01-nio.inp PASS
02-ACBN0.02-lif.inp PASS
03-ACBN0_restricted.01-lif.inp PASS
03-ACBN0_restricted.02-lif_unpacked.inp PASS
04-ACBN0_isolated.01-H_unpacked.inp PASS
04-ACBN0_isolated.02-H_packed.inp PASS
05-forces.01-Na2.inp PASS
05-forces.02-Na2_go.inp PASS
06-laser.01-gs.inp PASS
06-laser.02-length_gauge.inp PASS
06-laser.03-velocity_gauge.inp PASS
07-noncollinear.01-U5-gs.inp PASS
07-noncollinear.02-acbn0.inp PASS
08-loewdin.01-Si.inp PASS
08-loewdin.02-intersite.inp PASS
08-loewdin.03-intersite_domains.inp PASS
09-basis_from_states.01-lda.inp PASS
09-basis_from_states.02-acbn0.inp PASS
09-basis_from_states.03-intersite.inp PASS
10-intersite.01-Na2.inp PASS
10-intersite.02-silicon.inp PASS
11-full_delta.01-gs.inp PASS
12-intersite_spinors.01-Na2_gs.inp PASS
12-intersite_spinors.02-Na2_td.inp PASS
-
01-casida.01-gs.inp PASS
01-casida.02-vib_modes.inp PASS
01-casida.03-unocc.inp PASS
01-casida.04-unocc_restart.inp PASS
01-casida.05-casida.inp PASS
01-casida.06-casida_scalapack.inp PASS
01-casida.07-casida_elpa.inp PASS
01-casida.08-casida_restart.inp PASS
01-casida.09-spectrum.inp PASS
02-h2o_pol_lr.01_h2o_gs.inp PASS
02-h2o_pol_lr.02_h2o_dyn_pol.inp PASS
02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp PASS
02-h2o_pol_lr.04_h2o_susc.inp PASS
02-h2o_pol_lr.05_h2o_magn_opt.inp PASS
03-vdw_sternheimer.01-ground_state.inp PASS
03-vdw_sternheimer.02-vdw.inp PASS
04-vib_modes.01-ground_state.inp PASS
04-vib_modes.02-vib_modes.inp PASS
04-vib_modes.03-vib_modes_restart.inp PASS
05-polarizability.01-gs.inp PASS
05-polarizability.02-sternheimer.inp PASS
05-polarizability.03-finite-diff.inp PASS
06-vib_modes_fd.01-ground_state.inp PASS
06-vib_modes_fd.01-vib_modes_fd.inp PASS
07-casida-photons.01-gs.inp PASS
07-casida-photons.02-photons.inp PASS
07-casida-photons.03-scalapack.inp PASS
07-casida-photons.04-elpa.inp PASS
07-casida-photons.05-elpa-parother.inp PASS
07-casida-photons.06-spectrum.inp PASS
08-sternheimer-photons.01-gs.inp PASS
08-sternheimer-photons.02-em_resp.inp PASS
-
01-carbon_atom.01-psf_l0.inp PASS
01-carbon_atom.02-psf_l1.inp PASS
01-carbon_atom.03-static_field.inp PASS
01-carbon_atom.04-smear.inp PASS
01-casida.01-gs.inp PASS
01-casida.02-vib_modes.inp PASS
01-casida.03-unocc.inp PASS
01-casida.04-unocc_restart.inp PASS
01-casida.05-casida.inp PASS
01-casida.06-casida_scalapack.inp PASS
01-casida.07-casida_elpa.inp PASS
01-casida.08-casida_restart.inp PASS
01-casida.09-spectrum.inp PASS
01-nio.01-U5-gs.inp PASS
01-nio.02-unocc.inp PASS
01-octopus_basics-getting_started.01-H_atom.inp PASS
01-octopus_basics-getting_started.02-H_atom_spin.inp PASS
01-octopus_basics-getting_started.03-H_atom_independent.inp PASS
02-ACBN0.01-nio.inp PASS
02-ACBN0.02-lif.inp PASS
02-cu2_hgh.01_gs.inp PASS
02-cu2_hgh.02_gs_current.inp PASS
02-external-current.01-gaussian_current_pulse.inp PASS
02-external-current.02-gaussian_current_pulse_with_pml.inp PASS
02-external-current.03-gaussian_current_pulse_with_mask.inp PASS
02-external-current.04-gaussian_current_pml_modified_speed_of_light.inp PASS
02-fock-darwin.01-ground_state.inp PASS
02-fock-darwin.02-ground_state.inp PASS
02-fock-darwin.03-ground_state.inp PASS
02-fock-darwin.04-ground_state.inp PASS
02-octopus_basics-basic_input_options.01-N_atom.inp PASS
02-qd_2e_2d.01-gs.inp PASS
02-qd_2e_2d.02-td.inp PASS
02-sym_doublewell.01-ground_state.inp PASS
02-sym_doublewell.02-unocc.inp PASS
02-sym_doublewell.03-oct.inp PASS
03-localtarget.01-gs.inp PASS
03-localtarget.02-oct.inp PASS
03-localtarget.03-tdoct.inp PASS
03-localtarget.04-gs-mp.inp PASS
03-localtarget.05-oct-mp.inp PASS
03-magnetic.01-gs-unpolarized.inp PASS
03-magnetic.02-td-unpolarized.inp PASS
03-magnetic.03-gs-polarized.inp PASS
03-magnetic.04-td-polarized.inp PASS
03-magnetic.05-gs-spinors.inp PASS
03-magnetic.06-td-spinors.inp PASS
03-octopus_basics-total_energy_convergence.01-N_atom.inp PASS
03-octopus_basics-total_energy_convergence.02-methane.inp PASS
03-sodium_chain.01-ground_state.inp PASS
03-sodium_chain.02-unocc.inp PASS
03-sodium_chain.03-ground_state_disp.inp PASS
03-sodium_chain.04-unocc_disp.inp PASS
03-vdw_sternheimer.01-ground_state.inp PASS
03-vdw_sternheimer.02-vdw.inp PASS
03-xc.01-gs.inp PASS
03-xc.b3lyp_fock.inp PASS
03-xc.b3lyp_oep.inp PASS
03-xc.exx.inp PASS
03-xc.fbex.inp PASS
03-xc.gga_c_am05.inp PASS
03-xc.gga_c_lm.inp PASS
03-xc.gga_c_lyp.inp PASS
03-xc.gga_c_p86.inp PASS
03-xc.gga_c_pbe.inp PASS
03-xc.gga_c_pbe_jrgx.inp PASS
03-xc.gga_c_pbe_sol.inp PASS
03-xc.gga_c_pw91.inp PASS
03-xc.gga_c_xpbe.inp PASS
03-xc.gga_x_am05.inp PASS
03-xc.gga_x_b86.inp PASS
03-xc.gga_x_b86_mgc.inp PASS
03-xc.gga_x_b88.inp PASS
03-xc.gga_x_bayesian.inp PASS
03-xc.gga_xc_b97_d.inp PASS
03-xc.gga_xc_edf1.inp PASS
03-xc.gga_xc_hcth_120.inp PASS
03-xc.gga_xc_hcth_147.inp PASS
03-xc.gga_xc_hcth_407.inp PASS
03-xc.gga_xc_hcth_93.inp PASS
03-xc.gga_xc_mpwlyp1w.inp PASS
03-xc.gga_xc_pbe1w.inp PASS
03-xc.gga_xc_pbelyp1w.inp PASS
03-xc.gga_xc_xlyp.inp PASS
03-xc.gga_x_dk87_r1.inp PASS
03-xc.gga_x_dk87_r2.inp PASS
03-xc.gga_x_ft97_a.inp PASS
03-xc.gga_x_ft97_b.inp PASS
03-xc.gga_x_g96.inp PASS
03-xc.gga_x_lb.inp PASS
03-xc.gga_x_lg93.inp PASS
03-xc.gga_x_mpbe.inp PASS
03-xc.gga_x_mpw91.inp PASS
03-xc.gga_x_optb88_vdw.inp PASS
03-xc.gga_x_optpbe_vdw.inp PASS
03-xc.gga_x_optx.inp PASS
03-xc.gga_x_pbea.inp PASS
03-xc.gga_x_pbe.inp PASS
03-xc.gga_x_pbe_jsjr.inp PASS
03-xc.gga_x_pbek1_vdw.inp PASS
03-xc.gga_x_pbe_r.inp PASS
03-xc.gga_x_pbe_sol.inp PASS
03-xc.gga_x_pw86.inp PASS
03-xc.gga_x_pw91.inp PASS
03-xc.gga_x_rpbe.inp PASS
03-xc.gga_x_wc.inp PASS
03-xc.gga_x_xpbe.inp PASS
03-xc.kli.inp PASS
03-xc.lda_c_gl.inp PASS
03-xc.lda_c_hl.inp PASS
03-xc.lda_c_ob_pw.inp PASS
03-xc.lda_c_ob_pz.inp PASS
03-xc.lda_c_pw.inp PASS
03-xc.lda_c_pw_mod.inp PASS
03-xc.lda_c_pz.inp PASS
03-xc.lda_c_pz_mod.inp PASS
03-xc.lda_c_rpa.inp PASS
03-xc.lda_c_vbh.inp PASS
03-xc.lda_c_vwn.inp PASS
03-xc.lda_c_vwn_rpa.inp PASS
03-xc.lda_c_wigner.inp PASS
03-xc.lda_c_xalpha.inp PASS
03-xc.lda_xc_teter93.inp PASS
03-xc.lda_x.inp PASS
03-xc.mvorb_hse06_fock.inp PASS
03-xc.pbe0_fock.inp PASS
03-xc.pbe0_oep.inp PASS
03-xc.sic_pz.inp PASS
03-xc.slater.inp PASS
04-biot_savart.01-gs.inp PASS
04-carbon_dojo_psml.01-gs.inp PASS
04-jellium.01-ground_state.inp PASS
04-octopus_basics-visualization.01-benzene.inp PASS
04-oep.01-jellium-lsda.inp PASS
04-oep.02-jellium-exx_kli.inp PASS
04-oep.03-jellium-full_exx.inp PASS
04-silicon.01-gs.inp PASS
04-silicon.02-kdotp.inp PASS
04-silicon.03-emresp.inp PASS
04-silicon.05-emresp_magn.inp PASS
05-adw.01-ground_state.inp PASS
05-adw.02-unocc.inp PASS
05-adw.03-filter_fixed.inp PASS
05-adw.04-filter_indirect.inp PASS
05-carbon_dojo_pbesol.01-gs.inp PASS
05-hartree_3d_fft.01-fft.inp PASS
05-hartree_3d_fft.02-fft_corrected.inp PASS
05-hartree_3d_fft.03-3d_1d_periodic.inp PASS
05-hartree_3d_fft.04-3d_3d_periodic.inp PASS
05-hartree_3d_fft.05-3d_2d_periodic.inp PASS
05-octopus_basics-centering_a_geometry.01-tAB.inp PASS
05-pfft.01-gs.inp PASS
05-pfft.02-mask.inp FAIL
05-pfft.03-ba.inp FAIL
05-plane_waves.01-pulse_pml.inp PASS
05-polarizability.01-gs.inp PASS
05-polarizability.02-sternheimer.inp PASS
05-polarizability.03-finite-diff.inp PASS
05-time_propagation.01-gs.inp PASS
05-time_propagation.02-td_domains.inp PASS
05-time_propagation.03-td_domains_states.inp PASS
05-time_propagation.04-td_domains_states-reorder_ranks.inp PASS
05-time_propagation.05-td_md.inp PASS
05-time_propagation.06-td_fast_md.inp PASS
06-2D.01-Na_gs.inp FAIL
06-2D.02-Na_few_cy.inp FAIL
06-h2o_pol_lr.01_gs.inp PASS
06-h2o_pol_lr.02_kdotp.inp PASS
06-h2o_pol_lr.03_emresp.inp PASS
06-h2o_pol_lr.04_emresp_mo.inp PASS
06-h2o_pol_lr.05_emresp_susc.inp PASS
06-octopus_basics-periodic_systems.01-silicon.inp PASS
06-octopus_basics-periodic_systems.02-silicon_converged.inp PASS
06-octopus_basics-periodic_systems.03-bandstructure.inp PASS
06-rdmft.01-ip.inp PASS
06-rdmft.02-gs_basis.inp PASS
06-rdmft.03-gs_grid.inp PASS
06-vib_modes_fd.01-ground_state.inp PASS
06-vib_modes_fd.01-vib_modes_fd.inp PASS
07-carbon_dojo_lda.01-gs.inp PASS
07-noncollinear.01-U5-gs.inp PASS
07-noncollinear.02-acbn0.inp PASS
07-octopus_basics-time_dependent_propagation.01-gs.inp PASS
07-octopus_basics-time_dependent_propagation.02-td.inp PASS
07-octopus_basics-time_dependent_propagation.03-td_laser.inp PASS
07-qoct+tddft.01-ground_state.inp PASS
07-qoct+tddft.02-oct.inp PASS
07-sic.01-gs.inp PASS
07-sic.02-scdm.inp PASS
07-symmetrization_lda.01-spg2_sym.inp PASS
07-symmetrization_lda.02-spg16_sym.inp PASS
07-symmetrization_lda.03-spg75_sym.inp PASS
08-carbon_fhi.01-gs.inp PASS
08-gs.01-cgs_real.inp PASS
08-gs.02-cgs_complex.inp PASS
08-gs.03-mgs_real.inp PASS
08-gs.04-mgs_complex.inp PASS
08-gs.05-drcgs_real.inp PASS
08-gs.06-drcgs_complex.inp PASS
08-loewdin.01-Si.inp PASS
08-loewdin.02-intersite.inp PASS
08-loewdin.03-intersite_domains.inp PASS
08-spin_orbit_coupling_full.01-hgh.inp PASS
08-spin_orbit_coupling_full.02-rkb.inp PASS
08-spin_orbit_coupling_full.03-unocc.inp PASS
08-symmetrization_mgga.01-spg3_sym.inp PASS
08-vdw_ts.01-gs.inp PASS
08-velocities.01-ground_state.inp PASS
08-velocities.02-oct.inp FAIL
09-angular_momentum.01-gs.inp PASS
09-angular_momentum.02-td_gipaw.inp PASS
09-angular_momentum.03-td_icl.inp PASS
09-angular_momentum.04-rotatory_strength.inp PASS
09-basis_from_states.01-lda.inp PASS
09-basis_from_states.02-acbn0.inp PASS
09-basis_from_states.03-intersite.inp PASS
09-carbon_cpi.01-gs.inp PASS
09-density+current.01-ground_state.inp PASS
09-density+current.02-oct.inp PASS
09-density+current.03-tdoct.inp PASS
09-drude-medium-from-file.01-gold-np.inp PASS
09-drude-medium-from-file.02-gold-np-part-one.inp PASS
09-drude-medium-from-file.03-gold-np-part-two.inp PASS
09-drude-medium-from-file.04-gold-np-external-source.inp PASS
09-drude-medium-from-file.05-gold-np-envelope-from-expression.inp PASS
09-flux_3d.01-Na_gs_sph.inp FAIL
09-flux_3d.02-Na_td_sph.inp FAIL
09-flux_3d.03-Na_gs_cub.inp PASS
09-flux_3d.04-Na_td_cub.inp FAIL
09-symmetrization_gga.01-spg143_nosym.inp PASS
09-symmetrization_gga.02-spg143_sym.inp PASS
10-berkeleygw.01-gs.inp FAIL
10-current.01-ground_state.inp PASS
10-current.02-oct.inp PASS
10-fullerene.01-gs.inp PASS
10-vdw_d3_dna.01-gs_novdw.inp PASS
10-vdw_d3_dna.02-gs_d3.inp PASS
11-leapfrog.01-fullrun.inp PASS
11-leapfrog.02-pml_fullrun.inp PASS
11-leapfrog.03-pml_medium_fullrun.inp PASS
11-leapfrog.04-pml_medium_restart_part1.inp PASS
11-leapfrog.05-pml_medium_restart_part2.inp PASS
11-tdmagnetic.01-gs.inp PASS
11-tdmagnetic.02-unocc.inp PASS
11-tdmagnetic.03-td.inp PASS
12-hartree_direct_3d.01.inp PASS
12-spintarget.01-ground_state.inp PASS
12-spintarget.02-oct.inp PASS
12-spm_3d.01-Na_gs.inp FAIL
12-spm_3d.02-Na_td.inp FAIL
12-tddft-currents-to-maxwell.01-benzene-gs.inp PASS
12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp PASS
12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp PASS
12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp PASS
12-tddft-currents-to-maxwell.05-benzene-extsource-td-veloc-gauge.inp PASS
12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp PASS
12-vdw_solid_c6.01-gs_diamond.inp PASS
12-vdw_solid_c6.02-gs_graphene.inp PASS
13-absorption-spin.01-gs.inp PASS
13-absorption-spin.02-td.inp PASS
13-absorption-spin.03-td-restart.inp PASS
13-absorption-spin.04-spectrum.inp PASS
13-absorption-spin.05-spectrum_compressed_sensing.inp PASS
13-absorption-spin.06-td_spinkick.inp PASS
13-absorption-spin.07-spectrum_triplet.inp PASS
13-arpes_2d.01-gs.inp FAIL
13-arpes_2d.02-td.inp FAIL
13-arpes_2d.03-restart.inp FAIL
13-arpes_2d.04-spectrum.inp PASS
13-extsource-bessel.01-carbon-gs.inp PASS
13-extsource-bessel.02-carbon-td.inp PASS
13-extsource-bessel.03-enveloped-shifted-bessel.inp PASS
13-primitive.01-diamond.inp PASS
13-primitive.02-graphene.inp PASS
13-primitive.03-bcc_iron.inp PASS
13-U235.01-gs.inp PASS
14-absorption-spinors.01-gs.inp PASS
14-absorption-spinors.02-td.inp PASS
14-absorption-spinors.03-td-restart.inp PASS
14-absorption-spinors.04-spectrum.inp PASS
14-absorption-spinors.05-spectrum_compressed_sensing.inp PASS
14-carbon_dojo_psp8.01-gs.inp PASS
14-fullerene_unpacked.01-gs.inp PASS
14-fullerene_unpacked.02-td-unpacked.inp PASS
14-fullerene_unpacked.03-td-packed.inp PASS
14-silicon_shifts.01-gs.inp PASS
14-silicon_shifts.02-td.inp PASS
14-silicon_shifts.03-td_parstates.inp PASS
14-silicon_shifts.04-delayed_kick.inp PASS
14-silicon_shifts.05-dielectric_function.inp PASS
15-bandstructure.01-gs.inp PASS
15-bandstructure.02-unocc.inp PASS
15-bandstructure.03-wannier90_setup.inp PASS
15-bandstructure.04-wannier90_output.inp PASS
15-bandstructure.05-wannier90_states.inp PASS
15-fullerene_stdlcao.01-gs.inp PASS
16-scfinlcao_std.01-gs.inp PASS
16-sodium_chain_cylinder.01-ground_state.inp PASS
16-sodium_chain_cylinder.02-unocc.inp PASS
16-sodium_chain_cylinder.03-ground_state_disp.inp PASS
16-sodium_chain_cylinder.04-unocc_disp.inp PASS
17-aluminium.01-gs.inp PASS
17-aluminium.02-td.inp PASS
17-aluminium.03-conductivity.inp PASS
17-hgh_occupations.01-W.inp PASS
17-hgh_occupations.02-Au.inp PASS
17-hgh_occupations.03-W_sc.inp PASS
17-hgh_occupations.04-Au_sc.inp PASS
17-scfinlcao_alt.01-gs.inp PASS
18-Bi_pseudodojo_fr.01-gs.inp FAIL
18-preconditioner_poisson.01-poisson.inp PASS
18-TiO2.01-gs.inp PASS
18-TiO2.02-gs_kerker.inp PASS
19-td_move_ions.01-gs.inp PASS
19-td_move_ions.02-td.inp PASS
19-td_move_ions.03-td_restart.inp PASS
19-unfolding.01-gs.inp PASS
19-unfolding.02-setup.inp PASS
19-unfolding.03-unocc.inp PASS
19-unfolding.04-run.inp PASS
20-masked_periodic_boundaries.01-graphene.inp PASS
20-pcm-local-field-absorption.01-gs.inp PASS
20-pcm-local-field-absorption.02-td_prop_eom.inp PASS
20-qedft-breit-2d.01-etac-px.inp PASS
20-qedft-breit-2d.02-pxlda-weak.inp PASS
20-qedft-breit-2d.03-pxlda-strong.inp PASS
21-magnon.01-gs.inp PASS
21-magnon.02-td.inp PASS
21-magnon.03-susceptibility.inp PASS
22-berry.01-cubic_Si_gs.inp PASS
22-berry.02-cubic_Si.inp PASS
22-td_move_ions_periodic.01-gs.inp PASS
22-td_move_ions_periodic.02-td.inp PASS
23-go-na2.01-steep.inp PASS
23-go-na2.02-simplex.inp PASS
23-go-na2.03-fire.inp PASS
23-go-na2.04-fire_restart.inp PASS
23-go-na2.05-constrains.inp PASS
25-Fe_polarized.01-gs.inp PASS
25-Fe_polarized.02-setup.inp PASS
25-Fe_polarized.03-unocc.inp PASS
25-Fe_polarized.04-unfold.inp PASS
27-Ar.01-gs.inp PASS
27-Ar.02-kdotp.inp PASS
27-Ar.03-em_resp_mo.inp PASS
29-pcm_chlorine_anion.01-ground_state-n60.inp PASS
29-pcm_chlorine_anion.02-td_prop-n60.inp PASS
29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp PASS
29-pcm_chlorine_anion.04-ground_state-n240.inp PASS
29-soc_solids.01-gs.inp PASS
32-tdpcm_methane.01-ground_state.inp PASS
32-tdpcm_methane.02-td_prop_neq.inp PASS
32-tdpcm_methane.03-td_prop_eom.inp PASS
34-walltime.01-gs_walltime.inp PASS
34-walltime.02-restart_gs.inp PASS
34-walltime.03-td_walltime.inp PASS
34-walltime.04-restart_td.inp PASS
35-slater_x.01-gs.inp PASS
35-slater_x.02-gs_spinors.inp PASS
36-kli_x.01-gs.inp PASS
36-kli_x.02-gs_spinors.inp PASS
38-carbon_atom_cgal_box.01-gs.inp PASS
41-gpu-bug.01-C.inp PASS
42-full_potential_anc.01-gs.inp PASS
42-full_potential_anc.02-sc-zora.inp PASS
42-full_potential_anc.03-sf-zora.inp PASS
42-full_potential_anc.04-fr-zora.inp PASS
42-full_potential_anc.05-zora-error.inp PASS
-
01-free-propagation.01-1_pulse_td.inp PASS
01-free-propagation.02-2_pulses_td.inp PASS
02-external-current.01-gaussian_current_pulse.inp PASS
02-external-current.02-gaussian_current_pulse_with_pml.inp PASS
02-external-current.03-gaussian_current_pulse_with_mask.inp PASS
02-external-current.04-gaussian_current_pml_modified_speed_of_light.inp PASS
05-plane_waves.01-pulse_pml.inp PASS
06-circular-polarization.01-1_puse_circ_pol.inp PASS
07-mode-resolved-maxwell-ks-propagation.01-1D-Helium-ground-state.inp PASS
07-mode-resolved-maxwell-ks-propagation.02-kick-of-the-electronic-subsystem.inp PASS
08-restart-maxwell.01-free-propagation_fromscratch.inp PASS
08-restart-maxwell.01-free-propagation_restarted.inp PASS
08-restart-maxwell.02-external-current-pml_fromscratch.inp PASS
08-restart-maxwell.02-external-current-pml_restarted.inp PASS
08-restart-maxwell.03-linear-medium_fromscratch.inp PASS
08-restart-maxwell.03-linear-medium_restarted.inp PASS
09-drude-medium-from-file.01-gold-np.inp PASS
09-drude-medium-from-file.02-gold-np-part-one.inp PASS
09-drude-medium-from-file.03-gold-np-part-two.inp PASS
09-drude-medium-from-file.04-gold-np-external-source.inp PASS
09-drude-medium-from-file.05-gold-np-envelope-from-expression.inp PASS
11-leapfrog.01-fullrun.inp PASS
11-leapfrog.02-pml_fullrun.inp PASS
11-leapfrog.03-pml_medium_fullrun.inp PASS
11-leapfrog.04-pml_medium_restart_part1.inp PASS
11-leapfrog.05-pml_medium_restart_part2.inp PASS
12-tddft-currents-to-maxwell.01-benzene-gs.inp PASS
12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp PASS
12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp PASS
12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp PASS
12-tddft-currents-to-maxwell.05-benzene-extsource-td-veloc-gauge.inp PASS
12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp PASS
13-extsource-bessel.01-carbon-gs.inp PASS
13-extsource-bessel.02-carbon-td.inp PASS
13-extsource-bessel.03-enveloped-shifted-bessel.inp PASS
14-quadrupole-pot.01-hydrogen-gs.inp PASS
-
01-nested_systems.01-two_levels.inp PASS
01-nested_systems.02-three_levels.inp PASS
01-nested_systems.03-four_levels.inp PASS
02-interaction_graph.01-three_body.inp PASS
03-interactions_creation.01-case1.inp PASS
03-interactions_creation.02-case2.inp PASS
03-interactions_creation.03-case3.inp PASS
03-interactions_creation.04-case4.inp PASS
04-propagation_verlet.01-two_body.inp PASS
04-propagation_verlet.02-three_body.inp PASS
04-propagation_verlet.03-two_body_different_time_steps.inp PASS
04-propagation_verlet.04-three_body_different_time_steps.inp PASS
05-propagation_beeman.01-two_body.inp PASS
05-propagation_beeman.02-three_body.inp PASS
05-propagation_beeman.03-two_body_different_time_steps.inp PASS
05-propagation_beeman.04-three_body_different_time_steps.inp PASS
06-propagation_expmid.01-two_body.inp PASS
06-propagation_expmid.02-three_body.inp PASS
06-propagation_expmid.03-two_body_different_time_steps.inp PASS
06-propagation_expmid.04-three_body_different_time_steps.inp PASS
06-propagation_expmid.05-two_body_verlet_half.inp PASS
06-propagation_expmid.06-two_body_verlet.inp PASS
08-coulomb_force.01-classical_helium.inp PASS
09-illegal_system_names.01-duplicated.inp FAIL
09-illegal_system_names.02-empty.inp FAIL
09-illegal_system_names.03-illegal_character.inp FAIL
09-illegal_system_names.04-white_space.inp FAIL
10-dftbplus_verlet.01-water.inp FAIL
11-dftbplus_ehrenfest.01-benzene.inp FAIL
13-restart_verlet.01-restart-run-part1.inp PASS
13-restart_verlet.02-restart-run-part2.inp PASS
13-restart_verlet.03-full-run.inp PASS
14-lennard-jones.01-classical-particles-N2.inp PASS
18-incompatible_timing.01-run.inp FAIL
-
01-asym_doublewell.01-ground_state.inp PASS
01-asym_doublewell.02-unocc.inp PASS
01-asym_doublewell.03-oct_run.inp PASS
01-asym_doublewell.04-oct_run.inp PASS
01-asym_doublewell.05-oct_run.inp PASS
02-sym_doublewell.01-ground_state.inp PASS
02-sym_doublewell.02-unocc.inp PASS
02-sym_doublewell.03-oct.inp PASS
03-localtarget.01-gs.inp PASS
03-localtarget.02-oct.inp PASS
03-localtarget.03-tdoct.inp PASS
03-localtarget.04-gs-mp.inp PASS
03-localtarget.05-oct-mp.inp PASS
05-adw.01-ground_state.inp PASS
05-adw.02-unocc.inp PASS
05-adw.03-filter_fixed.inp PASS
05-adw.04-filter_indirect.inp PASS
07-qoct+tddft.01-ground_state.inp PASS
07-qoct+tddft.02-oct.inp PASS
08-velocities.01-ground_state.inp PASS
08-velocities.02-oct.inp FAIL
09-density+current.01-ground_state.inp PASS
09-density+current.02-oct.inp PASS
09-density+current.03-tdoct.inp PASS
10-current.01-ground_state.inp PASS
10-current.02-oct.inp PASS
11-classical.01-ground_state.inp PASS
11-classical.02-oct.inp FAIL
11-classical.03-oct_taylor.inp FAIL
12-spintarget.01-ground_state.inp PASS
12-spintarget.02-oct.inp PASS
-
01-free_electrons.01-ground_state.inp PASS
01-free_electrons.02-unocc.inp PASS
01-nio.01-U5-gs.inp PASS
01-nio.02-unocc.inp PASS
02-ACBN0.01-nio.inp PASS
02-ACBN0.02-lif.inp PASS
02-cosine_potential.01-ground_state.inp PASS
02-cosine_potential.02-unocc.inp PASS
03-ACBN0_restricted.01-lif.inp PASS
03-ACBN0_restricted.02-lif_unpacked.inp PASS
03-sodium_chain.01-ground_state.inp PASS
03-sodium_chain.02-unocc.inp PASS
03-sodium_chain.03-ground_state_disp.inp PASS
03-sodium_chain.04-unocc_disp.inp PASS
04-silicon.01-gs.inp PASS
04-silicon.02-kdotp.inp PASS
04-silicon.03-emresp.inp PASS
04-silicon.05-emresp_magn.inp PASS
05-lithium.01-gs.inp PASS
05-lithium.02-td.inp PASS
05-lithium.03-td-restart.inp PASS
05-lithium.04-dielectric_function.inp PASS
05-lithium.05-tdtdm.inp PASS
06-h2o_pol_lr.01_gs.inp PASS
06-h2o_pol_lr.02_kdotp.inp PASS
06-h2o_pol_lr.03_emresp.inp PASS
06-h2o_pol_lr.04_emresp_mo.inp PASS
06-h2o_pol_lr.05_emresp_susc.inp PASS
07-noncollinear.01-U5-gs.inp PASS
07-noncollinear.02-acbn0.inp PASS
07-symmetrization_lda.01-spg2_sym.inp PASS
07-symmetrization_lda.02-spg16_sym.inp PASS
07-symmetrization_lda.03-spg75_sym.inp PASS
08-benzene_supercell.01-gs.inp PASS
08-loewdin.01-Si.inp PASS
08-loewdin.02-intersite.inp PASS
08-loewdin.03-intersite_domains.inp PASS
08-symmetrization_mgga.01-spg3_sym.inp PASS
09-basis_from_states.01-lda.inp PASS
09-basis_from_states.02-acbn0.inp PASS
09-basis_from_states.03-intersite.inp PASS
09-symmetrization_gga.01-spg143_nosym.inp PASS
09-symmetrization_gga.02-spg143_sym.inp PASS
10-berkeleygw.01-gs.inp FAIL
11-silicon_force.01-gs.inp PASS
11-silicon_force.02-nlcc.inp PASS
11-silicon_force.03-nosym.inp PASS
12-boron_nitride.01-gs.inp PASS
12-boron_nitride.02-gs_gamma.inp PASS
13-arpes_2d.01-gs.inp FAIL
13-arpes_2d.02-td.inp FAIL
13-arpes_2d.03-restart.inp FAIL
13-arpes_2d.04-spectrum.inp PASS
13-primitive.01-diamond.inp PASS
13-primitive.02-graphene.inp PASS
13-primitive.03-bcc_iron.inp PASS
14-silicon_shifts.01-gs.inp PASS
14-silicon_shifts.02-td.inp PASS
14-silicon_shifts.03-td_parstates.inp PASS
14-silicon_shifts.04-delayed_kick.inp PASS
14-silicon_shifts.05-dielectric_function.inp PASS
15-bandstructure.01-gs.inp PASS
15-bandstructure.02-unocc.inp PASS
15-bandstructure.03-wannier90_setup.inp PASS
15-bandstructure.04-wannier90_output.inp PASS
15-bandstructure.05-wannier90_states.inp PASS
16-sodium_chain_cylinder.01-ground_state.inp PASS
16-sodium_chain_cylinder.02-unocc.inp PASS
16-sodium_chain_cylinder.03-ground_state_disp.inp PASS
16-sodium_chain_cylinder.04-unocc_disp.inp PASS
17-aluminium.01-gs.inp PASS
17-aluminium.02-td.inp PASS
17-aluminium.03-conductivity.inp PASS
18-TiO2.01-gs.inp PASS
18-TiO2.02-gs_kerker.inp PASS
19-unfolding.01-gs.inp PASS
19-unfolding.02-setup.inp PASS
19-unfolding.03-unocc.inp PASS
19-unfolding.04-run.inp PASS
20-masked_periodic_boundaries.01-graphene.inp PASS
21-magnon.01-gs.inp PASS
21-magnon.02-td.inp PASS
21-magnon.03-susceptibility.inp PASS
22-berry.01-cubic_Si_gs.inp PASS
22-berry.02-cubic_Si.inp PASS
23-hybrids.01-ace.inp PASS
23-hybrids.02-ace_accel.inp PASS
23-hybrids.03-Si_pbe0.inp PASS
23-hybrids.04-parstates.inp FAIL
25-Fe_polarized.01-gs.inp PASS
25-Fe_polarized.02-setup.inp PASS
25-Fe_polarized.03-unocc.inp PASS
25-Fe_polarized.04-unfold.inp PASS
26-Na.01-gs.inp PASS
26-Na.02-kdotp.inp PASS
27-Ar.01-gs.inp PASS
27-Ar.02-kdotp.inp PASS
27-Ar.03-em_resp_mo.inp PASS
29-soc_solids.01-gs.inp PASS
30-stress.02-gamma_point.inp PASS
30-stress.03-par_kpoints.inp PASS
30-stress.04-kpoint_sym.inp PASS
30-stress.05-output_scf.inp PASS
31-magnon_1d.01-gs.inp PASS
31-magnon_1d.02-td.inp PASS
32-photodoping.01-gs.inp PASS
-
01-h1d_lin.01-mask.inp FAIL
01-h1d_lin.02-ba.inp FAIL
02-restart.01-ba.inp FAIL
02-restart.02-restart_ba.inp FAIL
03-h1d_ati.01.inp FAIL
04-nfft.01-ba.inp FAIL
05-pfft.01-gs.inp PASS
05-pfft.02-mask.inp FAIL
05-pfft.03-ba.inp FAIL
06-2D.01-Na_gs.inp FAIL
06-2D.02-Na_few_cy.inp FAIL
07-flux_1d.01-h1d_lin.inp PASS
07-flux_1d.02-h1d_ati.inp FAIL
09-flux_3d.01-Na_gs_sph.inp FAIL
09-flux_3d.02-Na_td_sph.inp FAIL
09-flux_3d.03-Na_gs_cub.inp PASS
09-flux_3d.04-Na_td_cub.inp FAIL
10-spm_1d.h1d_lin.inp FAIL
12-spm_3d.01-Na_gs.inp FAIL
12-spm_3d.02-Na_td.inp FAIL
13-arpes_2d.01-gs.inp FAIL
13-arpes_2d.02-td.inp FAIL
13-arpes_2d.03-restart.inp FAIL
13-arpes_2d.04-spectrum.inp PASS
-
01-sg15-h.01-gs.inp PASS
02-cu2_hgh.01_gs.inp PASS
02-cu2_hgh.02_gs_current.inp PASS
03-nlcc.01-Fatom.inp PASS
04-carbon_dojo_psml.01-gs.inp PASS
05-carbon_dojo_pbesol.01-gs.inp PASS
06-carbon_dojo_pbe.01-gs.inp PASS
07-carbon_dojo_lda.01-gs.inp PASS
08-carbon_fhi.01-gs.inp PASS
09-carbon_cpi.01-gs.inp PASS
10-helium_upf.01-gs_nofilter.inp PASS
10-helium_upf.02-gs_filter_ts.inp PASS
10-helium_upf.03-gs_filter_bsb.inp PASS
11-isotopes.01-deuterium.inp PASS
11-isotopes.02-tritium.inp PASS
12-mix_and_match.01-mgo.inp PASS
13-U235.01-gs.inp PASS
14-carbon_dojo_psp8.01-gs.inp PASS
15-calcium_psp8_sic.01-gs.inp PASS
16-platinum_psp8.01-gs.inp PASS
17-hgh_occupations.01-W.inp PASS
17-hgh_occupations.02-Au.inp PASS
17-hgh_occupations.03-W_sc.inp PASS
17-hgh_occupations.04-Au_sc.inp PASS
18-Bi_pseudodojo_fr.01-gs.inp FAIL
-
01-propagators.01-gs.inp PASS
01-propagators.02-expmid.inp PASS
01-propagators.03-etrs_taylor.inp PASS
01-propagators.04-etrs_lanczos.inp PASS
01-propagators.05-etrs_chebyshev.inp PASS
01-propagators.06-aetrs.inp PASS
01-propagators.07-caetrs.inp PASS
01-propagators.08-cn.inp PASS
01-propagators.09-magnus.inp PASS
01-propagators.10-exprk4.inp PASS
01-propagators.11-cfmagnus4.inp PASS
02-propagators.01-gs.inp PASS
02-propagators.02-cnsparskit.inp PASS
02-propagators.03-rungekutta2.inp PASS
02-propagators.04-rungekutta4.inp PASS
03-td_self_consistent.01-gs.inp PASS
03-td_self_consistent.02-etrs.inp PASS
05-time_propagation.01-gs.inp PASS
05-time_propagation.02-td_domains.inp PASS
05-time_propagation.03-td_domains_states.inp PASS
05-time_propagation.04-td_domains_states-reorder_ranks.inp PASS
05-time_propagation.05-td_md.inp PASS
05-time_propagation.06-td_fast_md.inp PASS
06-caetrs.01-gs.inp PASS
06-caetrs.02-kick.inp PASS
06-caetrs.03-kick-tp1.inp PASS
06-caetrs.04-kick-tp2.inp PASS
06-laser.01-gs.inp PASS
06-laser.02-length_gauge.inp PASS
06-laser.03-velocity_gauge.inp PASS
08-laser.01-ground_state.inp PASS
08-laser.02-length_gauge.inp PASS
08-laser.03-velocity_gauge.inp FAIL
08-laser.04-velocity_gauge_cheby.inp FAIL
08-laser.05-forces.inp FAIL
09-angular_momentum.01-gs.inp PASS
09-angular_momentum.02-td_gipaw.inp PASS
09-angular_momentum.03-td_icl.inp PASS
09-angular_momentum.04-rotatory_strength.inp PASS
10-bomd.01-gs.inp PASS
10-bomd.02-td.inp PASS
10-bomd.03-td_restart.inp PASS
10-bomd.04-xyz-anim.inp PASS
11-tdmagnetic.01-gs.inp PASS
11-tdmagnetic.02-unocc.inp PASS
11-tdmagnetic.03-td.inp PASS
12-absorption.01-gs.inp PASS
12-absorption.02-td.inp PASS
12-absorption.03-td-restart.inp PASS
12-absorption.04-spectrum.inp PASS
12-absorption.05-spectrum_compressed_sensing.inp PASS
12-absorption.06-power_spectrum.inp PASS
12-absorption.07-spectrum_cosine.inp PASS
12-absorption.08-spectrum_exp.inp PASS
12-electronic_subsystem_propagators.01-gs.inp PASS
12-electronic_subsystem_propagators.02-expmid.inp PASS
12-electronic_subsystem_propagators.03-aetrs.inp PASS
13-absorption-spin.01-gs.inp PASS
13-absorption-spin.02-td.inp PASS
13-absorption-spin.03-td-restart.inp PASS
13-absorption-spin.04-spectrum.inp PASS
13-absorption-spin.05-spectrum_compressed_sensing.inp PASS
13-absorption-spin.06-td_spinkick.inp PASS
13-absorption-spin.07-spectrum_triplet.inp PASS
14-absorption-spinors.01-gs.inp PASS
14-absorption-spinors.02-td.inp PASS
14-absorption-spinors.03-td-restart.inp PASS
14-absorption-spinors.04-spectrum.inp PASS
14-absorption-spinors.05-spectrum_compressed_sensing.inp PASS
15-crank_nicolson.01-gs.inp PASS
15-crank_nicolson.02-kick.inp PASS
15-crank_nicolson.03-freeze_domains.inp PASS
15-crank_nicolson.04-freeze_states.inp PASS
15-crank_nicolson.05-freeze_sae.inp PASS
15-electronic_system_restart.01-gs.inp PASS
15-electronic_system_restart.02-td_full.inp PASS
15-electronic_system_restart.03-td_restart_part1.inp PASS
15-electronic_system_restart.04-td_restart_part2.inp PASS
16-bomd.01-gs.inp PASS
16-bomd.02-td.inp PASS
16-sparskit.01-gs.inp PASS
16-sparskit.02-kick.inp PASS
17-absorption-spin_symmetry.01-gs.inp PASS
17-absorption-spin_symmetry.02-td.inp PASS
17-absorption-spin_symmetry.03-spectrum.inp PASS
18-hhg.01-gs.inp PASS
18-hhg.02-td.inp PASS
18-hhg.03-hs.inp PASS
19-td_move_ions.01-gs.inp PASS
19-td_move_ions.02-td.inp PASS
19-td_move_ions.03-td_restart.inp PASS
20-pcm-local-field-absorption.01-gs.inp PASS
20-pcm-local-field-absorption.02-td_prop_eom.inp PASS
21-scissor.01-gs.inp PASS
21-scissor.02-td.inp PASS
21-scissor.03-spectrum.inp PASS
22-td_move_ions_periodic.01-gs.inp PASS
22-td_move_ions_periodic.02-td.inp PASS
23-td_qedft_breit_pxlda_adiabatic.01-gs.inp PASS
23-td_qedft_breit_pxlda_adiabatic.02-td.inp PASS
23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp PASS
24-adsic_freeze_orbitals.01-gs.inp PASS
24-adsic_freeze_orbitals.02-td.inp PASS
-
01-asym_doublewell.01-ground_state.inp PASS
01-asym_doublewell.02-unocc.inp PASS
01-asym_doublewell.03-oct_run.inp PASS
01-asym_doublewell.04-oct_run.inp PASS
01-asym_doublewell.05-oct_run.inp PASS
01-cosh_2e_1d.01-gs.inp PASS
01-cosh_2e_1d.02-td.inp PASS
01-derivatives_1d.01.inp PASS
01-derivatives_1d.02-fortran.inp PASS
01-free_electrons.01-ground_state.inp PASS
01-free_electrons.02-unocc.inp PASS
01-free-propagation.01-1_pulse_td.inp PASS
01-free-propagation.02-2_pulses_td.inp PASS
01-h1d_lin.01-mask.inp FAIL
01-h1d_lin.02-ba.inp FAIL
01-hydrogen.01-ground_state.inp PASS
01-hydrogen.02-excited_state.inp PASS
01-hydrogen.03-dummy.inp PASS
01-hydrogen.04-absorbing_boundaries.inp PASS
01-nested_systems.01-two_levels.inp PASS
01-nested_systems.02-three_levels.inp PASS
01-nested_systems.03-four_levels.inp PASS
01-propagators.01-gs.inp PASS
01-propagators.02-expmid.inp PASS
01-propagators.03-etrs_taylor.inp PASS
01-propagators.04-etrs_lanczos.inp PASS
01-propagators.05-etrs_chebyshev.inp PASS
01-propagators.06-aetrs.inp PASS
01-propagators.07-caetrs.inp PASS
01-propagators.08-cn.inp PASS
01-propagators.09-magnus.inp PASS
01-propagators.10-exprk4.inp PASS
01-propagators.11-cfmagnus4.inp PASS
01-quadratic_box.01-ground_state.inp PASS
01-quadratic_box.02-hartree.inp PASS
01-quadratic_box.03-hartree+xc.inp PASS
01-quadratic_box.04-spin_polarized.inp PASS
01-run_mode.01-one_shot.inp FAIL
01-sg15-h.01-gs.inp PASS
01-xc_1d.01-wfs-lda.inp PASS
01-xc_1d.02-wfs-hf.inp PASS
01-xc_1d.lda_csc.inp PASS
01-xc_1d.oep_exx.inp PASS
01-xc_1d.oep_kli.inp PASS
02-cosine_potential.01-ground_state.inp PASS
02-cosine_potential.02-unocc.inp PASS
02-curvilinear_coordinates.01-gygi.inp PASS
02-derivatives_2d.01.inp PASS
02-h2o_pol_lr.01_h2o_gs.inp PASS
02-h2o_pol_lr.02_h2o_dyn_pol.inp PASS
02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp PASS
02-h2o_pol_lr.04_h2o_susc.inp PASS
02-h2o_pol_lr.05_h2o_magn_opt.inp PASS
02-interaction_graph.01-three_body.inp PASS
02-neon_mpi.01-ground_state-IP_par_domains.inp PASS
02-neon_mpi.02-ground_state-kli_par_domains.inp PASS
02-neon_mpi.03-td_calc-kli_par_states.inp PASS
02-propagators.01-gs.inp PASS
02-propagators.02-cnsparskit.inp PASS
02-propagators.03-rungekutta2.inp PASS
02-propagators.04-rungekutta4.inp PASS
02-restart.01-ba.inp FAIL
02-restart.02-restart_ba.inp FAIL
02-scf_errors.01-rdmft.inp FAIL
02-xc_2d.01-hartree.inp PASS
02-xc_2d.02-hf.inp PASS
02-xc_2d.gga_b86.inp PASS
02-xc_2d.gga_b86_mgc.inp PASS
02-xc_2d.gga_b88.inp PASS
02-xc_2d.gga_pbe.inp PASS
02-xc_2d.lda_amgb.inp PASS
02-xc_2d.lda_prm.inp PASS
03-ACBN0_restricted.01-lif.inp PASS
03-ACBN0_restricted.02-lif_unpacked.inp PASS
03-derivatives_3d.01.inp PASS
03-derivatives_3d.02-non-orthogonal.inp PASS
03-derivatives_3d.02-non-orthogonal_unpacked.inp PASS
03-h1d_ati.01.inp FAIL
03-He-Hartree-Fock.01-gs.inp PASS
03-helium_atom.01-ground_state.inp PASS
03-helium_atom.02-ground_state.inp PASS
03-interactions_creation.01-case1.inp PASS
03-interactions_creation.02-case2.inp PASS
03-interactions_creation.03-case3.inp PASS
03-interactions_creation.04-case4.inp PASS
03-nlcc.01-Fatom.inp PASS
03-td_self_consistent.01-gs.inp PASS
03-td_self_consistent.02-etrs.inp PASS
04-ACBN0_isolated.01-H_unpacked.inp PASS
04-ACBN0_isolated.02-H_packed.inp PASS
04-hartree_3d_cg.01-cg_corrected.inp PASS
04-lithium.01-ground_state.inp PASS
04-lithium.02-absorbing_boundaries.inp PASS
04-nfft.01-ba.inp FAIL
04-propagation_verlet.01-two_body.inp PASS
04-propagation_verlet.02-three_body.inp PASS
04-propagation_verlet.03-two_body_different_time_steps.inp PASS
04-propagation_verlet.04-three_body_different_time_steps.inp PASS
04-vib_modes.01-ground_state.inp PASS
04-vib_modes.02-vib_modes.inp PASS
04-vib_modes.03-vib_modes_restart.inp PASS
05-forces.01-Na2.inp PASS
05-forces.02-Na2_go.inp PASS
05-ks_inversion.01-target_density.inp PASS
05-ks_inversion.02-two_particle.inp PASS
05-ks_inversion.03-inversion.inp PASS
05-lithium.01-gs.inp PASS
05-lithium.02-td.inp PASS
05-lithium.03-td-restart.inp PASS
05-lithium.04-dielectric_function.inp PASS
05-lithium.05-tdtdm.inp PASS
05-output.01-gs-set1.inp FAIL
05-output.02-gs.inp PASS
05-output.03-convert.inp PASS
05-output.04-convert-op.inp PASS
05-propagation_beeman.01-two_body.inp PASS
05-propagation_beeman.02-three_body.inp PASS
05-propagation_beeman.03-two_body_different_time_steps.inp PASS
05-propagation_beeman.04-three_body_different_time_steps.inp PASS
05-spin_precession.01-ground_state.inp PASS
05-spin_precession.02-time_propagation.inp PASS
06-caetrs.01-gs.inp PASS
06-caetrs.02-kick.inp PASS
06-caetrs.03-kick-tp1.inp PASS
06-caetrs.04-kick-tp2.inp PASS
06-carbon_dojo_pbe.01-gs.inp PASS
06-circular-polarization.01-1_puse_circ_pol.inp PASS
06-gdlib.01-gs.inp PASS
06-hartree_3d_isf.01-isf.inp PASS
06-laser.01-gs.inp PASS
06-laser.02-length_gauge.inp PASS
06-laser.03-velocity_gauge.inp PASS
06-propagation_expmid.01-two_body.inp PASS
06-propagation_expmid.02-three_body.inp PASS
06-propagation_expmid.03-two_body_different_time_steps.inp PASS
06-propagation_expmid.04-three_body_different_time_steps.inp PASS
06-propagation_expmid.05-two_body_verlet_half.inp PASS
06-propagation_expmid.06-two_body_verlet.inp PASS
06-restart.01-gs_mixrho.inp PASS
06-restart.02-restart_gs_mixrho.inp PASS
06-restart.03-gs_mixvhxc.inp PASS
06-restart.04-restart_gs_mixvhxc.inp PASS
06-restart.05-restart_gs.inp PASS
06-restart.06-td_calc.inp PASS
06-restart.07-restart_td_calc.inp PASS
07-casida-photons.01-gs.inp PASS
07-casida-photons.02-photons.inp PASS
07-casida-photons.03-scalapack.inp PASS
07-casida-photons.04-elpa.inp PASS
07-casida-photons.05-elpa-parother.inp PASS
07-casida-photons.06-spectrum.inp PASS
07-cholesky_serial.01-real.inp PASS
07-cholesky_serial.02-complex.inp PASS
07-cholesky_serial.03-parindep.inp PASS
07-flux_1d.01-h1d_lin.inp PASS
07-flux_1d.02-h1d_ati.inp FAIL
07-mode-resolved-maxwell-ks-propagation.01-1D-Helium-ground-state.inp PASS
07-mode-resolved-maxwell-ks-propagation.02-kick-of-the-electronic-subsystem.inp PASS
07-spin_orbit_coupling.01-hgh.inp PASS
07-spin_orbit_coupling.02-rkb.inp FAIL
07-user_def_box.01-gs.inp PASS
08-benzene_supercell.01-gs.inp PASS
08-constrain.01-gs.inp PASS
08-constrain.02-gs_dir.inp PASS
08-constrain.03-polarized.inp PASS
08-coulomb_force.01-classical_helium.inp PASS
08-laser.01-ground_state.inp PASS
08-laser.02-length_gauge.inp PASS
08-laser.03-velocity_gauge.inp FAIL
08-laser.04-velocity_gauge_cheby.inp FAIL
08-laser.05-forces.inp FAIL
08-restart-maxwell.01-free-propagation_fromscratch.inp PASS
08-restart-maxwell.01-free-propagation_restarted.inp PASS
08-restart-maxwell.02-external-current-pml_fromscratch.inp PASS
08-restart-maxwell.02-external-current-pml_restarted.inp PASS
08-restart-maxwell.03-linear-medium_fromscratch.inp PASS
08-restart-maxwell.03-linear-medium_restarted.inp PASS
08-sternheimer-photons.01-gs.inp PASS
08-sternheimer-photons.02-em_resp.inp PASS
09-illegal_system_names.01-duplicated.inp FAIL
09-illegal_system_names.02-empty.inp FAIL
09-illegal_system_names.03-illegal_character.inp FAIL
09-illegal_system_names.04-white_space.inp FAIL
09-magnetic_2d.01-no_field.inp PASS
09-magnetic_2d.02-gs_gauge_xy.inp PASS
09-magnetic_2d.03-gs_gauge_y.inp PASS
09-morse.01-gs.inp PASS
09-morse.02-unocc.inp PASS
09-morse.03-td.inp PASS
09-spinors.01-ground_state.inp PASS
09-spinors.02-rmmdiis.inp PASS
09-vdw_ts_sc.01-gs.inp PASS
10-bomd.01-gs.inp PASS
10-bomd.02-td.inp PASS
10-bomd.03-td_restart.inp PASS
10-bomd.04-xyz-anim.inp PASS
10-dftbplus_verlet.01-water.inp FAIL
10-hartree_pfft.01-fft.inp FAIL
10-hartree_pfft.02-fft_corrected.inp FAIL
10-hartree_pfft.03-3d_1d_periodic.inp FAIL
10-hartree_pfft.04-3d_3d_periodic.inp FAIL
10-hartree_pfft.05-3d_2d_periodic.inp FAIL
10-hartree_pfft.06-fft-parstates.inp FAIL
10-helium_upf.01-gs_nofilter.inp PASS
10-helium_upf.02-gs_filter_ts.inp PASS
10-helium_upf.03-gs_filter_bsb.inp PASS
10-intersite.01-Na2.inp PASS
10-intersite.02-silicon.inp PASS
10-spm_1d.h1d_lin.inp FAIL
11-classical.01-ground_state.inp PASS
11-classical.02-oct.inp FAIL
11-classical.03-oct_taylor.inp FAIL
11-dftbplus_ehrenfest.01-benzene.inp FAIL
11-full_delta.01-gs.inp PASS
11-hartree_cl.01-fft.inp PASS
11-isotopes.01-deuterium.inp PASS
11-isotopes.02-tritium.inp PASS
11-silicon_force.01-gs.inp PASS
11-silicon_force.02-nlcc.inp PASS
11-silicon_force.03-nosym.inp PASS
11-vdw_d3.01-gs.inp PASS
12-absorption.01-gs.inp PASS
12-absorption.02-td.inp PASS
12-absorption.03-td-restart.inp PASS
12-absorption.04-spectrum.inp PASS
12-absorption.05-spectrum_compressed_sensing.inp PASS
12-absorption.06-power_spectrum.inp PASS
12-absorption.07-spectrum_cosine.inp PASS
12-absorption.08-spectrum_exp.inp PASS
12-boron_nitride.01-gs.inp PASS
12-boron_nitride.02-gs_gamma.inp PASS
12-electronic_subsystem_propagators.01-gs.inp PASS
12-electronic_subsystem_propagators.02-expmid.inp PASS
12-electronic_subsystem_propagators.03-aetrs.inp PASS
12-forces.01-N2_gs.inp PASS
12-forces.02-N2_gs.inp PASS
12-forces.03-N2_gs.inp PASS
12-intersite_spinors.01-Na2_gs.inp PASS
12-intersite_spinors.02-Na2_td.inp PASS
12-mix_and_match.01-mgo.inp PASS
13-full_potential_hydrogen.01-gs.inp PASS
13-full_potential_hydrogen.02-gs-cg.inp PASS
13-hartree_3d_mg.01-multigrid.inp PASS
13-libvdwxc_h2o.01-vdwdfcx.inp PASS
13-restart_verlet.01-restart-run-part1.inp PASS
13-restart_verlet.02-restart-run-part2.inp PASS
13-restart_verlet.03-full-run.inp PASS
14-center-geom.01-run.inp PASS
14-lennard-jones.01-classical-particles-N2.inp PASS
14-libvdwxc_Be_hcp.01-vdwdfcx.inp PASS
14-quadrupole-pot.01-hydrogen-gs.inp PASS
15-calcium_psp8_sic.01-gs.inp PASS
15-cholesky_parallel.01-real.inp PASS
15-cholesky_parallel.02-complex.inp PASS
15-crank_nicolson.01-gs.inp PASS
15-crank_nicolson.02-kick.inp PASS
15-crank_nicolson.03-freeze_domains.inp PASS
15-crank_nicolson.04-freeze_states.inp PASS
15-crank_nicolson.05-freeze_sae.inp PASS
15-electronic_system_restart.01-gs.inp PASS
15-electronic_system_restart.02-td_full.inp PASS
15-electronic_system_restart.03-td_restart_part1.inp PASS
15-electronic_system_restart.04-td_restart_part2.inp PASS
15-oep-CG.01-kli.inp PASS
15-oep-CG.02-oep-dens.inp PASS
16-bomd.01-gs.inp PASS
16-bomd.02-td.inp PASS
16-dressed-rdmft.01-ip.inp PASS
16-dressed-rdmft.02-hf.inp PASS
16-dressed-rdmft.03-rdmft.inp PASS
16-hartree_3d_psolver.01-psolver.inp PASS
16-hartree_3d_psolver.02-psolver.inp PASS
16-platinum_psp8.01-gs.inp PASS
16-sparskit.01-gs.inp PASS
16-sparskit.02-kick.inp PASS
17-absorption-spin_symmetry.01-gs.inp PASS
17-absorption-spin_symmetry.02-td.inp PASS
17-absorption-spin_symmetry.03-spectrum.inp PASS
17-oep-photons.01-kli-spinpolarized.inp PASS
17-oep-photons.02-kli.inp PASS
17-oep-photons.03-oep.inp PASS
17-recipe.inp PASS
18-hhg.01-gs.inp PASS
18-hhg.02-td.inp PASS
18-hhg.03-hs.inp PASS
18-incompatible_timing.01-run.inp FAIL
18-interpolation.01-1d.inp PASS
18-interpolation.02-2d.inp PASS
18-interpolation.03-3d.inp PASS
18-mgga.01-br89.inp PASS
18-mgga.02-br89_oep.inp PASS
19-hgh_soc.01-3d.inp PASS
19-qedft-breit-1d.01-etac-px.inp PASS
19-qedft-breit-1d.02-pxlda.inp PASS
20-dft_u.01-real_mesh.inp PASS
20-dft_u.02-real_submesh.inp PASS
20-dft_u.03-complex_mesh.inp PASS
20-dft_u.04-complex_submesh.inp PASS
20-dft_u.05-real_mesh_unpacked.inp PASS
20-dft_u.06-real_submesh_unpacked.inp PASS
20-dft_u.07-complex_mesh_unpacked.inp PASS
20-dft_u.08-complex_submesh_unpacked.inp PASS
20-eigensolver.01-cg.inp PASS
20-eigensolver.03-plan.inp PASS
20-eigensolver.04-evolution.inp PASS
20-eigensolver.05-rmmdiis.inp PASS
20-eigensolver.06-rmmdiis-noscalapack.inp PASS
20-eigensolver.07-chebyshev.inp PASS
21-hamiltonian_apply.01-Si.inp PASS
21-qedft-breit-3d.01-pxlda-hydrogen.inp PASS
21-qedft-breit-3d.02-pxlda-helium.inp PASS
21-scissor.01-gs.inp PASS
21-scissor.02-td.inp PASS
21-scissor.03-spectrum.inp PASS
22-density_calc.01-Si.inp PASS
22-preconditioner.01-none.inp PASS
22-preconditioner.02-filter.inp PASS
22-preconditioner.03-jacobi.inp PASS
22-preconditioner.04-multigrid.inp PASS
22-preconditioner.05-multigrid_rmmdiis.inp PASS
22-vdw_d3_stress.01-Be_hpc.inp PASS
23-exponential_apply.01-jellium.inp PASS
23-hybrids.01-ace.inp PASS
23-hybrids.02-ace_accel.inp PASS
23-hybrids.03-Si_pbe0.inp PASS
23-hybrids.04-parstates.inp FAIL
23-td_qedft_breit_pxlda_adiabatic.01-gs.inp PASS
23-td_qedft_breit_pxlda_adiabatic.02-td.inp PASS
23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp PASS
24-adsic_freeze_orbitals.01-gs.inp PASS
24-adsic_freeze_orbitals.02-td.inp PASS
24-boundaries.01-jellium.inp PASS
24-o2-spin.01-gs.inp PASS
25-subspace.01-jellium.inp PASS
26-batch_ops.01-jellium.inp PASS
26-batch_ops.02-jellium-complex.inp PASS
26-batch_ops.03-jellium-spinor.inp PASS
26-Na.01-gs.inp PASS
26-Na.02-kdotp.inp PASS
27-clock.01.inp PASS
28-carbon_big_box.01-ground_state.inp PASS
28-cgal.01.inp PASS
29-linear_solver.01-real.inp PASS
30-eigensolver.01.inp PASS
30-local_multipoles.01-gs.inp PASS
30-local_multipoles.02-multipoles.inp PASS
30-local_multipoles.03-multipoles_restart.inp PASS
30-stress.02-gamma_point.inp PASS
30-stress.03-par_kpoints.inp PASS
30-stress.04-kpoint_sym.inp PASS
30-stress.05-output_scf.inp PASS
31-grid_interpolation.01.inp PASS
31-magnon_1d.01-gs.inp PASS
31-magnon_1d.02-td.inp PASS
32-hash-tables.01-iihash.inp PASS
32-hash-tables.02-sihash.inp PASS
32-hash-tables.03-sphash.inp PASS
32-photodoping.01-gs.inp PASS
33-cg.01-orthogonalize_all.inp PASS
33-cg.02-additional_terms.inp PASS
33-cg.03-cg_direction.inp PASS
33-mpiwrappers.01-wrappers.inp PASS
34-regridding.01-samespacing-mixed.inp PASS
34-regridding.02-samespacing-parstates.inp PASS
34-regridding.03-samespacing-pardomains.inp PASS
34-regridding.04-spacing-ratio3-mixed.inp PASS
34-regridding.05-spacing-ratio3-parstates.inp PASS
34-regridding.06-spacing-ratio3-pardomains.inp PASS
34-regridding.07-spacing-ratio3-nearestneighbor-mixed.inp PASS
34-regridding.08-spacing-ratio3-nearestneighbor-parstates.inp PASS
34-regridding.09-spacing-ratio3-nearestneighbor-pardomains.inp PASS
35-helmholtz_decom.01-large_box_no_surf_corr.inp PASS
35-helmholtz_decom.02-small_box_no_surf_corr.inp PASS
35-helmholtz_decom.03-parallelepiped_small_box_with_surf_corr.inp FAIL
35-helmholtz_decom.04-cylinder_small_box_with_surf_corr.inp FAIL
35-helmholtz_decom.05-sphere_small_box_with_surf_corr.inp FAIL
36-maxwell_vector_potential.inp PASS
37-current-density.inp PASS
37-sternheimer_polarized.01-gs.inp PASS
37-sternheimer_polarized.02-em_resp.inp PASS
39-adsic.01-unpolarized.inp PASS
39-adsic.02-polarized.inp PASS
40-evo.01-par_domains.inp PASS
40-evo.02-par_states.inp PASS
43-gga_spinors.01-H.inp PASS
-
04-silicon.01-gs.inp PASS
04-silicon.02-kdotp.inp PASS
04-silicon.03-emresp.inp PASS
04-silicon.05-emresp_magn.inp PASS
07-symmetrization_lda.01-spg2_sym.inp PASS
07-symmetrization_lda.02-spg16_sym.inp PASS
07-symmetrization_lda.03-spg75_sym.inp PASS
08-symmetrization_mgga.01-spg3_sym.inp PASS
09-symmetrization_gga.01-spg143_nosym.inp PASS
09-symmetrization_gga.02-spg143_sym.inp PASS
22-berry.01-cubic_Si_gs.inp PASS
22-berry.02-cubic_Si.inp PASS
-
01-octopus_basics-getting_started.01-H_atom.inp PASS
01-octopus_basics-getting_started.02-H_atom_spin.inp PASS
01-octopus_basics-getting_started.03-H_atom_independent.inp PASS
02-octopus_basics-basic_input_options.01-N_atom.inp PASS
03-octopus_basics-total_energy_convergence.01-N_atom.inp PASS
03-octopus_basics-total_energy_convergence.02-methane.inp PASS
04-octopus_basics-visualization.01-benzene.inp PASS
05-octopus_basics-centering_a_geometry.01-tAB.inp PASS
06-octopus_basics-periodic_systems.01-silicon.inp PASS
06-octopus_basics-periodic_systems.02-silicon_converged.inp PASS
06-octopus_basics-periodic_systems.03-bandstructure.inp PASS
07-octopus_basics-time_dependent_propagation.01-gs.inp PASS
07-octopus_basics-time_dependent_propagation.02-td.inp PASS
07-octopus_basics-time_dependent_propagation.03-td_laser.inp PASS
Tests
- components/01-derivatives_1d.test PASS
- components/02-derivatives_2d.test PASS
- components/03-derivatives_3d.test PASS
- 03-derivatives_3d.01.inp PASS
- 03-derivatives_3d.02-non-orthogonal.inp PASS
- 03-derivatives_3d.02-non-orthogonal_unpacked.inp PASS
- components/04-hartree_3d_cg.test PASS
- components/05-hartree_3d_fft.test PASS
- 05-hartree_3d_fft.01-fft.inp PASS
- 05-hartree_3d_fft.02-fft_corrected.inp PASS
- 05-hartree_3d_fft.03-3d_1d_periodic.inp PASS
- 05-hartree_3d_fft.04-3d_3d_periodic.inp PASS
- 05-hartree_3d_fft.05-3d_2d_periodic.inp PASS
- components/06-hartree_3d_isf.test PASS
- components/07-cholesky_serial.test PASS
- 07-cholesky_serial.01-real.inp PASS
- 07-cholesky_serial.02-complex.inp PASS
- 07-cholesky_serial.03-parindep.inp PASS
- components/08-gs.test PASS
- 08-gs.01-cgs_real.inp PASS
- 08-gs.02-cgs_complex.inp PASS
- 08-gs.03-mgs_real.inp PASS
- 08-gs.04-mgs_complex.inp PASS
- 08-gs.05-drcgs_real.inp PASS
- 08-gs.06-drcgs_complex.inp PASS
- components/10-hartree_pfft.test FAIL
- 10-hartree_pfft.01-fft.inp FAIL
- 10-hartree_pfft.02-fft_corrected.inp FAIL
- 10-hartree_pfft.03-3d_1d_periodic.inp FAIL
- 10-hartree_pfft.04-3d_3d_periodic.inp FAIL
- 10-hartree_pfft.05-3d_2d_periodic.inp FAIL
- 10-hartree_pfft.06-fft-parstates.inp FAIL
- components/11-hartree_cl.test PASS
- components/12-hartree_direct_3d.test PASS
- components/13-hartree_3d_mg.test PASS
- components/14-center-geom.test PASS
- components/15-cholesky_parallel.test PASS
- components/16-hartree_3d_psolver.test PASS
- components/17-recipe.test PASS
- 17-recipe.inp PASS
- components/18-interpolation.test PASS
- components/19-hgh_soc.test PASS
- 19-hgh_soc.01-3d.inp PASS
- components/20-dft_u.test PASS
- 20-dft_u.01-real_mesh.inp PASS
- 20-dft_u.02-real_submesh.inp PASS
- 20-dft_u.03-complex_mesh.inp PASS
- 20-dft_u.04-complex_submesh.inp PASS
- 20-dft_u.05-real_mesh_unpacked.inp PASS
- 20-dft_u.06-real_submesh_unpacked.inp PASS
- 20-dft_u.07-complex_mesh_unpacked.inp PASS
- 20-dft_u.08-complex_submesh_unpacked.inp PASS
- components/21-hamiltonian_apply.test PASS
- components/22-density_calc.test PASS
- components/23-exponential_apply.test PASS
- components/24-boundaries.test PASS
- components/25-subspace.test PASS
- components/26-batch_ops.test PASS
- 26-batch_ops.01-jellium.inp PASS
- 26-batch_ops.02-jellium-complex.inp PASS
- 26-batch_ops.03-jellium-spinor.inp PASS
- components/27-clock.test PASS
- 27-clock.01.inp PASS
- components/28-cgal.test PASS
- 28-cgal.01.inp PASS
- components/29-linear_solver.test PASS
- components/30-eigensolver.test PASS
- components/31-grid_interpolation.test PASS
- components/32-hash-tables.test PASS
- 32-hash-tables.01-iihash.inp PASS
- 32-hash-tables.02-sihash.inp PASS
- 32-hash-tables.03-sphash.inp PASS
- components/33-mpiwrappers.test PASS
- components/34-regridding.test PASS
- 34-regridding.01-samespacing-mixed.inp PASS
- 34-regridding.02-samespacing-parstates.inp PASS
- 34-regridding.03-samespacing-pardomains.inp PASS
- 34-regridding.04-spacing-ratio3-mixed.inp PASS
- 34-regridding.05-spacing-ratio3-parstates.inp PASS
- 34-regridding.06-spacing-ratio3-pardomains.inp PASS
- 34-regridding.07-spacing-ratio3-nearestneighbor-mixed.inp PASS
- 34-regridding.08-spacing-ratio3-nearestneighbor-parstates.inp PASS
- 34-regridding.09-spacing-ratio3-nearestneighbor-pardomains.inp PASS
- components/35-helmholtz_decom.test FAIL
- 35-helmholtz_decom.01-large_box_no_surf_corr.inp PASS
- 35-helmholtz_decom.02-small_box_no_surf_corr.inp PASS
- 35-helmholtz_decom.03-parallelepiped_small_box_with_surf_corr.inp FAIL
- 35-helmholtz_decom.04-cylinder_small_box_with_surf_corr.inp FAIL
- 35-helmholtz_decom.05-sphere_small_box_with_surf_corr.inp FAIL
- components/36-maxwell_vector_potential.test PASS
- components/37-current-density.test PASS
- errors/01-run_mode.test FAIL
- errors/02-scf_errors.test FAIL
- finite_systems_1d/01-hydrogen.test PASS
- 01-hydrogen.01-ground_state.inp PASS
- 01-hydrogen.02-excited_state.inp PASS
- 01-hydrogen.03-dummy.inp PASS
- 01-hydrogen.04-absorbing_boundaries.inp PASS
- finite_systems_1d/02-neon_mpi.test PASS
- 02-neon_mpi.01-ground_state-IP_par_domains.inp PASS
- 02-neon_mpi.02-ground_state-kli_par_domains.inp PASS
- 02-neon_mpi.03-td_calc-kli_par_states.inp PASS
- finite_systems_1d/03-He-Hartree-Fock.test PASS
- finite_systems_1d/04-lithium.test PASS
- finite_systems_1d/09-morse.test PASS
- 09-morse.01-gs.inp PASS
- 09-morse.02-unocc.inp PASS
- 09-morse.03-td.inp PASS
- finite_systems_2d/01-quadratic_box.test PASS
- 01-quadratic_box.01-ground_state.inp PASS
- 01-quadratic_box.02-hartree.inp PASS
- 01-quadratic_box.03-hartree+xc.inp PASS
- 01-quadratic_box.04-spin_polarized.inp PASS
- finite_systems_2d/02-fock-darwin.test PASS
- 02-fock-darwin.01-ground_state.inp PASS
- 02-fock-darwin.02-ground_state.inp PASS
- 02-fock-darwin.03-ground_state.inp PASS
- 02-fock-darwin.04-ground_state.inp PASS
- finite_systems_2d/03-helium_atom.test PASS
- finite_systems_2d/04-biot_savart.test PASS
- finite_systems_2d/05-spin_precession.test PASS
- finite_systems_2d/06-gdlib.test PASS
- 06-gdlib.01-gs.inp PASS
- finite_systems_2d/07-user_def_box.test PASS
- finite_systems_2d/08-constrain.test PASS
- finite_systems_2d/09-magnetic_2d.test PASS
- 09-magnetic_2d.01-no_field.inp PASS
- 09-magnetic_2d.02-gs_gauge_xy.inp PASS
- 09-magnetic_2d.03-gs_gauge_y.inp PASS
- finite_systems_3d/01-carbon_atom.test PASS
- 01-carbon_atom.01-psf_l0.inp PASS
- 01-carbon_atom.02-psf_l1.inp PASS
- 01-carbon_atom.03-static_field.inp PASS
- 01-carbon_atom.04-smear.inp PASS
- finite_systems_3d/02-curvilinear_coordinates.test PASS
- finite_systems_3d/03-magnetic.test PASS
- 03-magnetic.01-gs-unpolarized.inp PASS
- 03-magnetic.02-td-unpolarized.inp PASS
- 03-magnetic.03-gs-polarized.inp PASS
- 03-magnetic.04-td-polarized.inp PASS
- 03-magnetic.05-gs-spinors.inp PASS
- 03-magnetic.06-td-spinors.inp PASS
- finite_systems_3d/04-jellium.test PASS
- finite_systems_3d/05-output.test FAIL
- 05-output.01-gs-set1.inp FAIL
- 05-output.02-gs.inp PASS
- 05-output.03-convert.inp PASS
- 05-output.04-convert-op.inp PASS
- finite_systems_3d/06-restart.test PASS
- 06-restart.01-gs_mixrho.inp PASS
- 06-restart.02-restart_gs_mixrho.inp PASS
- 06-restart.03-gs_mixvhxc.inp PASS
- 06-restart.04-restart_gs_mixvhxc.inp PASS
- 06-restart.05-restart_gs.inp PASS
- 06-restart.06-td_calc.inp PASS
- 06-restart.07-restart_td_calc.inp PASS
- finite_systems_3d/07-spin_orbit_coupling.test FAIL
- finite_systems_3d/08-spin_orbit_coupling_full.test PASS
- 08-spin_orbit_coupling_full.01-hgh.inp PASS
- 08-spin_orbit_coupling_full.02-rkb.inp PASS
- 08-spin_orbit_coupling_full.03-unocc.inp PASS
- finite_systems_3d/09-spinors.test PASS
- finite_systems_3d/10-fullerene.test PASS
- finite_systems_3d/12-forces.test PASS
- 12-forces.01-N2_gs.inp PASS
- 12-forces.02-N2_gs.inp PASS
- 12-forces.03-N2_gs.inp PASS
- finite_systems_3d/13-full_potential_hydrogen.test PASS
- finite_systems_3d/14-fullerene_unpacked.test PASS
- 14-fullerene_unpacked.01-gs.inp PASS
- 14-fullerene_unpacked.02-td-unpacked.inp PASS
- 14-fullerene_unpacked.03-td-packed.inp PASS
- finite_systems_3d/15-fullerene_stdlcao.test PASS
- finite_systems_3d/16-scfinlcao_std.test PASS
- finite_systems_3d/17-scfinlcao_alt.test PASS
- finite_systems_3d/18-preconditioner_poisson.test PASS
- finite_systems_3d/20-eigensolver.test PASS
- 20-eigensolver.01-cg.inp PASS
- 20-eigensolver.03-plan.inp PASS
- 20-eigensolver.04-evolution.inp PASS
- 20-eigensolver.05-rmmdiis.inp PASS
- 20-eigensolver.06-rmmdiis-noscalapack.inp PASS
- 20-eigensolver.07-chebyshev.inp PASS
- finite_systems_3d/22-preconditioner.test PASS
- 22-preconditioner.01-none.inp PASS
- 22-preconditioner.02-filter.inp PASS
- 22-preconditioner.03-jacobi.inp PASS
- 22-preconditioner.04-multigrid.inp PASS
- 22-preconditioner.05-multigrid_rmmdiis.inp PASS
- finite_systems_3d/23-go-na2.test PASS
- 23-go-na2.01-steep.inp PASS
- 23-go-na2.02-simplex.inp PASS
- 23-go-na2.03-fire.inp PASS
- 23-go-na2.04-fire_restart.inp PASS
- 23-go-na2.05-constrains.inp PASS
- finite_systems_3d/24-o2-spin.test PASS
- 24-o2-spin.01-gs.inp PASS
- finite_systems_3d/28-carbon_big_box.test PASS
- finite_systems_3d/29-pcm_chlorine_anion.test PASS
- 29-pcm_chlorine_anion.01-ground_state-n60.inp PASS
- 29-pcm_chlorine_anion.02-td_prop-n60.inp PASS
- 29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp PASS
- 29-pcm_chlorine_anion.04-ground_state-n240.inp PASS
- finite_systems_3d/30-local_multipoles.test PASS
- 30-local_multipoles.01-gs.inp PASS
- 30-local_multipoles.02-multipoles.inp PASS
- 30-local_multipoles.03-multipoles_restart.inp PASS
- finite_systems_3d/32-tdpcm_methane.test PASS
- 32-tdpcm_methane.01-ground_state.inp PASS
- 32-tdpcm_methane.02-td_prop_neq.inp PASS
- 32-tdpcm_methane.03-td_prop_eom.inp PASS
- finite_systems_3d/33-cg.test PASS
- 33-cg.01-orthogonalize_all.inp PASS
- 33-cg.02-additional_terms.inp PASS
- 33-cg.03-cg_direction.inp PASS
- finite_systems_3d/34-walltime.test PASS
- 34-walltime.01-gs_walltime.inp PASS
- 34-walltime.02-restart_gs.inp PASS
- 34-walltime.03-td_walltime.inp PASS
- 34-walltime.04-restart_td.inp PASS
- finite_systems_3d/35-slater_x.test PASS
- finite_systems_3d/36-kli_x.test PASS
- 36-kli_x.01-gs.inp PASS
- 36-kli_x.02-gs_spinors.inp PASS
- finite_systems_3d/37-sternheimer_polarized.test PASS
- finite_systems_3d/38-carbon_atom_cgal_box.test PASS
- finite_systems_3d/39-adsic.test PASS
- finite_systems_3d/40-evo.test PASS
- finite_systems_3d/41-gpu-bug.test PASS
- 41-gpu-bug.01-C.inp PASS
- finite_systems_3d/42-full_potential_anc.test PASS
- 42-full_potential_anc.01-gs.inp PASS
- 42-full_potential_anc.02-sc-zora.inp PASS
- 42-full_potential_anc.03-sf-zora.inp PASS
- 42-full_potential_anc.04-fr-zora.inp PASS
- 42-full_potential_anc.05-zora-error.inp PASS
- finite_systems_3d/43-gga_spinors.test PASS
- functionals/01-xc_1d.test PASS
- 01-xc_1d.01-wfs-lda.inp PASS
- 01-xc_1d.02-wfs-hf.inp PASS
- 01-xc_1d.lda_csc.inp PASS
- 01-xc_1d.oep_exx.inp PASS
- 01-xc_1d.oep_kli.inp PASS
- functionals/02-xc_2d.test PASS
- 02-xc_2d.01-hartree.inp PASS
- 02-xc_2d.02-hf.inp PASS
- 02-xc_2d.gga_b86.inp PASS
- 02-xc_2d.gga_b86_mgc.inp PASS
- 02-xc_2d.gga_b88.inp PASS
- 02-xc_2d.gga_pbe.inp PASS
- 02-xc_2d.lda_amgb.inp PASS
- 02-xc_2d.lda_prm.inp PASS
- functionals/03-xc.test PASS
- 03-xc.01-gs.inp PASS
- 03-xc.b3lyp_fock.inp PASS
- 03-xc.b3lyp_oep.inp PASS
- 03-xc.exx.inp PASS
- 03-xc.fbex.inp PASS
- 03-xc.gga_c_am05.inp PASS
- 03-xc.gga_c_lm.inp PASS
- 03-xc.gga_c_lyp.inp PASS
- 03-xc.gga_c_p86.inp PASS
- 03-xc.gga_c_pbe.inp PASS
- 03-xc.gga_c_pbe_jrgx.inp PASS
- 03-xc.gga_c_pbe_sol.inp PASS
- 03-xc.gga_c_pw91.inp PASS
- 03-xc.gga_c_xpbe.inp PASS
- 03-xc.gga_x_am05.inp PASS
- 03-xc.gga_x_b86.inp PASS
- 03-xc.gga_x_b86_mgc.inp PASS
- 03-xc.gga_x_b88.inp PASS
- 03-xc.gga_x_bayesian.inp PASS
- 03-xc.gga_x_dk87_r1.inp PASS
- 03-xc.gga_x_dk87_r2.inp PASS
- 03-xc.gga_x_ft97_a.inp PASS
- 03-xc.gga_x_ft97_b.inp PASS
- 03-xc.gga_x_g96.inp PASS
- 03-xc.gga_x_lb.inp PASS
- 03-xc.gga_x_lg93.inp PASS
- 03-xc.gga_x_mpbe.inp PASS
- 03-xc.gga_x_mpw91.inp PASS
- 03-xc.gga_x_optb88_vdw.inp PASS
- 03-xc.gga_x_optpbe_vdw.inp PASS
- 03-xc.gga_x_optx.inp PASS
- 03-xc.gga_x_pbe.inp PASS
- 03-xc.gga_x_pbe_jsjr.inp PASS
- 03-xc.gga_x_pbe_r.inp PASS
- 03-xc.gga_x_pbe_sol.inp PASS
- 03-xc.gga_x_pbea.inp PASS
- 03-xc.gga_x_pbek1_vdw.inp PASS
- 03-xc.gga_x_pw86.inp PASS
- 03-xc.gga_x_pw91.inp PASS
- 03-xc.gga_x_rpbe.inp PASS
- 03-xc.gga_x_wc.inp PASS
- 03-xc.gga_x_xpbe.inp PASS
- 03-xc.gga_xc_b97_d.inp PASS
- 03-xc.gga_xc_edf1.inp PASS
- 03-xc.gga_xc_hcth_120.inp PASS
- 03-xc.gga_xc_hcth_147.inp PASS
- 03-xc.gga_xc_hcth_407.inp PASS
- 03-xc.gga_xc_hcth_93.inp PASS
- 03-xc.gga_xc_mpwlyp1w.inp PASS
- 03-xc.gga_xc_pbe1w.inp PASS
- 03-xc.gga_xc_pbelyp1w.inp PASS
- 03-xc.gga_xc_xlyp.inp PASS
- 03-xc.kli.inp PASS
- 03-xc.lda_c_gl.inp PASS
- 03-xc.lda_c_hl.inp PASS
- 03-xc.lda_c_ob_pw.inp PASS
- 03-xc.lda_c_ob_pz.inp PASS
- 03-xc.lda_c_pw.inp PASS
- 03-xc.lda_c_pw_mod.inp PASS
- 03-xc.lda_c_pz.inp PASS
- 03-xc.lda_c_pz_mod.inp PASS
- 03-xc.lda_c_rpa.inp PASS
- 03-xc.lda_c_vbh.inp PASS
- 03-xc.lda_c_vwn.inp PASS
- 03-xc.lda_c_vwn_rpa.inp PASS
- 03-xc.lda_c_wigner.inp PASS
- 03-xc.lda_c_xalpha.inp PASS
- 03-xc.lda_x.inp PASS
- 03-xc.lda_xc_teter93.inp PASS
- 03-xc.mvorb_hse06_fock.inp PASS
- 03-xc.pbe0_fock.inp PASS
- 03-xc.pbe0_oep.inp PASS
- 03-xc.sic_pz.inp PASS
- 03-xc.slater.inp PASS
- functionals/04-oep.test PASS
- 04-oep.01-jellium-lsda.inp PASS
- 04-oep.02-jellium-exx_kli.inp PASS
- 04-oep.03-jellium-full_exx.inp PASS
- functionals/05-ks_inversion.test PASS
- 05-ks_inversion.01-target_density.inp PASS
- 05-ks_inversion.02-two_particle.inp PASS
- 05-ks_inversion.03-inversion.inp PASS
- functionals/06-rdmft.test PASS
- 06-rdmft.01-ip.inp PASS
- 06-rdmft.02-gs_basis.inp PASS
- 06-rdmft.03-gs_grid.inp PASS
- functionals/07-sic.test PASS
- 07-sic.01-gs.inp PASS
- 07-sic.02-scdm.inp PASS
- functionals/08-vdw_ts.test PASS
- 08-vdw_ts.01-gs.inp PASS
- functionals/09-vdw_ts_sc.test PASS
- functionals/10-vdw_d3_dna.test PASS
- functionals/11-vdw_d3.test PASS
- 11-vdw_d3.01-gs.inp PASS
- functionals/12-vdw_solid_c6.test PASS
- functionals/13-libvdwxc_h2o.test PASS
- functionals/14-libvdwxc_Be_hcp.test PASS
- functionals/15-oep-CG.test PASS
- functionals/16-dressed-rdmft.test PASS
- functionals/17-oep-photons.test PASS
- 17-oep-photons.01-kli-spinpolarized.inp PASS
- 17-oep-photons.02-kli.inp PASS
- 17-oep-photons.03-oep.inp PASS
- functionals/18-mgga.test PASS
- 18-mgga.01-br89.inp PASS
- 18-mgga.02-br89_oep.inp PASS
- functionals/19-qedft-breit-1d.test PASS
- functionals/20-qedft-breit-2d.test PASS
- 20-qedft-breit-2d.01-etac-px.inp PASS
- 20-qedft-breit-2d.02-pxlda-weak.inp PASS
- 20-qedft-breit-2d.03-pxlda-strong.inp PASS
- functionals/21-qedft-breit-3d.test PASS
- functionals/22-vdw_d3_stress.test PASS
- lda_u/01-nio.test PASS
- 01-nio.01-U5-gs.inp PASS
- 01-nio.02-unocc.inp PASS
- lda_u/02-ACBN0.test PASS
- 02-ACBN0.01-nio.inp PASS
- 02-ACBN0.02-lif.inp PASS
- lda_u/03-ACBN0_restricted.test PASS
- lda_u/04-ACBN0_isolated.test PASS
- lda_u/05-forces.test PASS
- 05-forces.01-Na2.inp PASS
- 05-forces.02-Na2_go.inp PASS
- lda_u/06-laser.test PASS
- lda_u/07-noncollinear.test PASS
- lda_u/08-loewdin.test PASS
- lda_u/09-basis_from_states.test PASS
- 09-basis_from_states.01-lda.inp PASS
- 09-basis_from_states.02-acbn0.inp PASS
- 09-basis_from_states.03-intersite.inp PASS
- lda_u/10-intersite.test PASS
- lda_u/11-full_delta.test PASS
- lda_u/12-intersite_spinors.test PASS
- linear_response/01-casida.test PASS
- 01-casida.01-gs.inp PASS
- 01-casida.02-vib_modes.inp PASS
- 01-casida.03-unocc.inp PASS
- 01-casida.04-unocc_restart.inp PASS
- 01-casida.05-casida.inp PASS
- 01-casida.06-casida_scalapack.inp PASS
- 01-casida.07-casida_elpa.inp PASS
- 01-casida.08-casida_restart.inp PASS
- 01-casida.09-spectrum.inp PASS
- linear_response/02-h2o_pol_lr.test PASS
- 02-h2o_pol_lr.01_h2o_gs.inp PASS
- 02-h2o_pol_lr.02_h2o_dyn_pol.inp PASS
- 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp PASS
- 02-h2o_pol_lr.04_h2o_susc.inp PASS
- 02-h2o_pol_lr.05_h2o_magn_opt.inp PASS
- linear_response/03-vdw_sternheimer.test PASS
- linear_response/04-vib_modes.test PASS
- 04-vib_modes.01-ground_state.inp PASS
- 04-vib_modes.02-vib_modes.inp PASS
- 04-vib_modes.03-vib_modes_restart.inp PASS
- linear_response/05-polarizability.test PASS
- 05-polarizability.01-gs.inp PASS
- 05-polarizability.02-sternheimer.inp PASS
- 05-polarizability.03-finite-diff.inp PASS
- linear_response/06-vib_modes_fd.test PASS
- linear_response/07-casida-photons.test PASS
- 07-casida-photons.01-gs.inp PASS
- 07-casida-photons.02-photons.inp PASS
- 07-casida-photons.03-scalapack.inp PASS
- 07-casida-photons.04-elpa.inp PASS
- 07-casida-photons.05-elpa-parother.inp PASS
- 07-casida-photons.06-spectrum.inp PASS
- linear_response/08-sternheimer-photons.test PASS
- maxwell/01-free-propagation.test PASS
- maxwell/02-external-current.test PASS
- 02-external-current.01-gaussian_current_pulse.inp PASS
- 02-external-current.02-gaussian_current_pulse_with_pml.inp PASS
- 02-external-current.03-gaussian_current_pulse_with_mask.inp PASS
- 02-external-current.04-gaussian_current_pml_modified_speed_of_light.inp PASS
- maxwell/05-plane_waves.test PASS
- maxwell/06-circular-polarization.test PASS
- maxwell/07-mode-resolved-maxwell-ks-propagation.test PASS
- 07-mode-resolved-maxwell-ks-propagation.01-1D-Helium-ground-state.inp PASS
- 07-mode-resolved-maxwell-ks-propagation.02-kick-of-the-electronic-subsystem.inp PASS
- maxwell/08-restart-maxwell.test PASS
- 08-restart-maxwell.01-free-propagation_fromscratch.inp PASS
- 08-restart-maxwell.01-free-propagation_restarted.inp PASS
- 08-restart-maxwell.02-external-current-pml_fromscratch.inp PASS
- 08-restart-maxwell.02-external-current-pml_restarted.inp PASS
- 08-restart-maxwell.03-linear-medium_fromscratch.inp PASS
- 08-restart-maxwell.03-linear-medium_restarted.inp PASS
- maxwell/09-drude-medium-from-file.test PASS
- 09-drude-medium-from-file.01-gold-np.inp PASS
- 09-drude-medium-from-file.02-gold-np-part-one.inp PASS
- 09-drude-medium-from-file.03-gold-np-part-two.inp PASS
- 09-drude-medium-from-file.04-gold-np-external-source.inp PASS
- 09-drude-medium-from-file.05-gold-np-envelope-from-expression.inp PASS
- maxwell/11-leapfrog.test PASS
- 11-leapfrog.01-fullrun.inp PASS
- 11-leapfrog.02-pml_fullrun.inp PASS
- 11-leapfrog.03-pml_medium_fullrun.inp PASS
- 11-leapfrog.04-pml_medium_restart_part1.inp PASS
- 11-leapfrog.05-pml_medium_restart_part2.inp PASS
- maxwell/12-tddft-currents-to-maxwell.test PASS
- 12-tddft-currents-to-maxwell.01-benzene-gs.inp PASS
- 12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp PASS
- 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp PASS
- 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp PASS
- 12-tddft-currents-to-maxwell.05-benzene-extsource-td-veloc-gauge.inp PASS
- 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp PASS
- maxwell/13-extsource-bessel.test PASS
- 13-extsource-bessel.01-carbon-gs.inp PASS
- 13-extsource-bessel.02-carbon-td.inp PASS
- 13-extsource-bessel.03-enveloped-shifted-bessel.inp PASS
- maxwell/14-quadrupole-pot.test PASS
- modelmb/01-cosh_2e_1d.test PASS
- modelmb/02-qd_2e_2d.test PASS
- 02-qd_2e_2d.01-gs.inp PASS
- 02-qd_2e_2d.02-td.inp PASS
- multisystem/01-nested_systems.test PASS
- 01-nested_systems.01-two_levels.inp PASS
- 01-nested_systems.02-three_levels.inp PASS
- 01-nested_systems.03-four_levels.inp PASS
- multisystem/02-interaction_graph.test PASS
- multisystem/03-interactions_creation.test PASS
- 03-interactions_creation.01-case1.inp PASS
- 03-interactions_creation.02-case2.inp PASS
- 03-interactions_creation.03-case3.inp PASS
- 03-interactions_creation.04-case4.inp PASS
- multisystem/04-propagation_verlet.test PASS
- 04-propagation_verlet.01-two_body.inp PASS
- 04-propagation_verlet.02-three_body.inp PASS
- 04-propagation_verlet.03-two_body_different_time_steps.inp PASS
- 04-propagation_verlet.04-three_body_different_time_steps.inp PASS
- multisystem/05-propagation_beeman.test PASS
- 05-propagation_beeman.01-two_body.inp PASS
- 05-propagation_beeman.02-three_body.inp PASS
- 05-propagation_beeman.03-two_body_different_time_steps.inp PASS
- 05-propagation_beeman.04-three_body_different_time_steps.inp PASS
- multisystem/06-propagation_expmid.test PASS
- 06-propagation_expmid.01-two_body.inp PASS
- 06-propagation_expmid.02-three_body.inp PASS
- 06-propagation_expmid.03-two_body_different_time_steps.inp PASS
- 06-propagation_expmid.04-three_body_different_time_steps.inp PASS
- 06-propagation_expmid.05-two_body_verlet_half.inp PASS
- 06-propagation_expmid.06-two_body_verlet.inp PASS
- multisystem/08-coulomb_force.test PASS
- multisystem/09-illegal_system_names.test FAIL
- 09-illegal_system_names.01-duplicated.inp FAIL
- 09-illegal_system_names.02-empty.inp FAIL
- 09-illegal_system_names.03-illegal_character.inp FAIL
- 09-illegal_system_names.04-white_space.inp FAIL
- multisystem/10-dftbplus_verlet.test FAIL
- multisystem/11-dftbplus_ehrenfest.test FAIL
- multisystem/12-electronic_subsystem_propagators.test PASS
- 12-electronic_subsystem_propagators.01-gs.inp PASS
- 12-electronic_subsystem_propagators.02-expmid.inp PASS
- 12-electronic_subsystem_propagators.03-aetrs.inp PASS
- multisystem/13-restart_verlet.test PASS
- 13-restart_verlet.01-restart-run-part1.inp PASS
- 13-restart_verlet.02-restart-run-part2.inp PASS
- 13-restart_verlet.03-full-run.inp PASS
- multisystem/14-lennard-jones.test PASS
- multisystem/15-electronic_system_restart.test PASS
- 15-electronic_system_restart.01-gs.inp PASS
- 15-electronic_system_restart.02-td_full.inp PASS
- 15-electronic_system_restart.03-td_restart_part1.inp PASS
- 15-electronic_system_restart.04-td_restart_part2.inp PASS
- multisystem/16-bomd.test PASS
- 16-bomd.01-gs.inp PASS
- 16-bomd.02-td.inp PASS
- multisystem/18-incompatible_timing.test FAIL
- optimal_control/01-asym_doublewell.test PASS
- 01-asym_doublewell.01-ground_state.inp PASS
- 01-asym_doublewell.02-unocc.inp PASS
- 01-asym_doublewell.03-oct_run.inp PASS
- 01-asym_doublewell.04-oct_run.inp PASS
- 01-asym_doublewell.05-oct_run.inp PASS
- optimal_control/02-sym_doublewell.test PASS
- 02-sym_doublewell.01-ground_state.inp PASS
- 02-sym_doublewell.02-unocc.inp PASS
- 02-sym_doublewell.03-oct.inp PASS
- optimal_control/03-localtarget.test PASS
- 03-localtarget.01-gs.inp PASS
- 03-localtarget.02-oct.inp PASS
- 03-localtarget.03-tdoct.inp PASS
- 03-localtarget.04-gs-mp.inp PASS
- 03-localtarget.05-oct-mp.inp PASS
- optimal_control/05-adw.test PASS
- 05-adw.01-ground_state.inp PASS
- 05-adw.02-unocc.inp PASS
- 05-adw.03-filter_fixed.inp PASS
- 05-adw.04-filter_indirect.inp PASS
- optimal_control/07-qoct+tddft.test PASS
- optimal_control/08-velocities.test FAIL
- optimal_control/09-density+current.test PASS
- 09-density+current.01-ground_state.inp PASS
- 09-density+current.02-oct.inp PASS
- 09-density+current.03-tdoct.inp PASS
- optimal_control/10-current.test PASS
- optimal_control/11-classical.test FAIL
- 11-classical.01-ground_state.inp PASS
- 11-classical.02-oct.inp FAIL
- 11-classical.03-oct_taylor.inp FAIL
- optimal_control/12-spintarget.test PASS
- periodic_systems/01-free_electrons.test PASS
- periodic_systems/02-cosine_potential.test PASS
- periodic_systems/03-sodium_chain.test PASS
- 03-sodium_chain.01-ground_state.inp PASS
- 03-sodium_chain.02-unocc.inp PASS
- 03-sodium_chain.03-ground_state_disp.inp PASS
- 03-sodium_chain.04-unocc_disp.inp PASS
- periodic_systems/04-silicon.test PASS
- 04-silicon.01-gs.inp PASS
- 04-silicon.02-kdotp.inp PASS
- 04-silicon.03-emresp.inp PASS
- 04-silicon.05-emresp_magn.inp PASS
- periodic_systems/05-lithium.test PASS
- 05-lithium.01-gs.inp PASS
- 05-lithium.02-td.inp PASS
- 05-lithium.03-td-restart.inp PASS
- 05-lithium.04-dielectric_function.inp PASS
- 05-lithium.05-tdtdm.inp PASS
- periodic_systems/06-h2o_pol_lr.test PASS
- 06-h2o_pol_lr.01_gs.inp PASS
- 06-h2o_pol_lr.02_kdotp.inp PASS
- 06-h2o_pol_lr.03_emresp.inp PASS
- 06-h2o_pol_lr.04_emresp_mo.inp PASS
- 06-h2o_pol_lr.05_emresp_susc.inp PASS
- periodic_systems/08-benzene_supercell.test PASS
- periodic_systems/10-berkeleygw.test FAIL
- periodic_systems/11-silicon_force.test PASS
- 11-silicon_force.01-gs.inp PASS
- 11-silicon_force.02-nlcc.inp PASS
- 11-silicon_force.03-nosym.inp PASS
- periodic_systems/12-boron_nitride.test PASS
- periodic_systems/13-primitive.test PASS
- 13-primitive.01-diamond.inp PASS
- 13-primitive.02-graphene.inp PASS
- 13-primitive.03-bcc_iron.inp PASS
- periodic_systems/14-silicon_shifts.test PASS
- 14-silicon_shifts.01-gs.inp PASS
- 14-silicon_shifts.02-td.inp PASS
- 14-silicon_shifts.03-td_parstates.inp PASS
- 14-silicon_shifts.04-delayed_kick.inp PASS
- 14-silicon_shifts.05-dielectric_function.inp PASS
- periodic_systems/15-bandstructure.test PASS
- 15-bandstructure.01-gs.inp PASS
- 15-bandstructure.02-unocc.inp PASS
- 15-bandstructure.03-wannier90_setup.inp PASS
- 15-bandstructure.04-wannier90_output.inp PASS
- 15-bandstructure.05-wannier90_states.inp PASS
- periodic_systems/16-sodium_chain_cylinder.test PASS
- 16-sodium_chain_cylinder.01-ground_state.inp PASS
- 16-sodium_chain_cylinder.02-unocc.inp PASS
- 16-sodium_chain_cylinder.03-ground_state_disp.inp PASS
- 16-sodium_chain_cylinder.04-unocc_disp.inp PASS
- periodic_systems/17-aluminium.test PASS
- periodic_systems/18-TiO2.test PASS
- 18-TiO2.01-gs.inp PASS
- 18-TiO2.02-gs_kerker.inp PASS
- periodic_systems/19-unfolding.test PASS
- 19-unfolding.01-gs.inp PASS
- 19-unfolding.02-setup.inp PASS
- 19-unfolding.03-unocc.inp PASS
- 19-unfolding.04-run.inp PASS
- periodic_systems/20-masked_periodic_boundaries.test PASS
- periodic_systems/21-magnon.test PASS
- periodic_systems/22-berry.test PASS
- periodic_systems/23-hybrids.test FAIL
- 23-hybrids.01-ace.inp PASS
- 23-hybrids.02-ace_accel.inp PASS
- 23-hybrids.03-Si_pbe0.inp PASS
- 23-hybrids.04-parstates.inp FAIL
- periodic_systems/25-Fe_polarized.test PASS
- 25-Fe_polarized.01-gs.inp PASS
- 25-Fe_polarized.02-setup.inp PASS
- 25-Fe_polarized.03-unocc.inp PASS
- 25-Fe_polarized.04-unfold.inp PASS
- periodic_systems/26-Na.test PASS
- 26-Na.01-gs.inp PASS
- 26-Na.02-kdotp.inp PASS
- periodic_systems/27-Ar.test PASS
- 27-Ar.01-gs.inp PASS
- 27-Ar.02-kdotp.inp PASS
- 27-Ar.03-em_resp_mo.inp PASS
- periodic_systems/29-soc_solids.test PASS
- periodic_systems/30-stress.test PASS
- 30-stress.02-gamma_point.inp PASS
- 30-stress.03-par_kpoints.inp PASS
- 30-stress.04-kpoint_sym.inp PASS
- 30-stress.05-output_scf.inp PASS
- periodic_systems/31-magnon_1d.test PASS
- 31-magnon_1d.01-gs.inp PASS
- 31-magnon_1d.02-td.inp PASS
- periodic_systems/32-photodoping.test PASS
- photo_electron/01-h1d_lin.test FAIL
- 01-h1d_lin.01-mask.inp FAIL
- 01-h1d_lin.02-ba.inp FAIL
- photo_electron/02-restart.test FAIL
- photo_electron/03-h1d_ati.test FAIL
- 03-h1d_ati.01.inp FAIL
- photo_electron/04-nfft.test FAIL
- 04-nfft.01-ba.inp FAIL
- photo_electron/05-pfft.test FAIL
- 05-pfft.01-gs.inp PASS
- 05-pfft.02-mask.inp FAIL
- 05-pfft.03-ba.inp FAIL
- photo_electron/06-2D.test FAIL
- 06-2D.01-Na_gs.inp FAIL
- 06-2D.02-Na_few_cy.inp FAIL
- photo_electron/07-flux_1d.test FAIL
- photo_electron/09-flux_3d.test FAIL
- 09-flux_3d.01-Na_gs_sph.inp FAIL
- 09-flux_3d.02-Na_td_sph.inp FAIL
- 09-flux_3d.03-Na_gs_cub.inp PASS
- 09-flux_3d.04-Na_td_cub.inp FAIL
- photo_electron/10-spm_1d.test FAIL
- photo_electron/12-spm_3d.test FAIL
- 12-spm_3d.01-Na_gs.inp FAIL
- 12-spm_3d.02-Na_td.inp FAIL
- photo_electron/13-arpes_2d.test FAIL
- 13-arpes_2d.01-gs.inp FAIL
- 13-arpes_2d.02-td.inp FAIL
- 13-arpes_2d.03-restart.inp FAIL
- 13-arpes_2d.04-spectrum.inp PASS
- pseudopotentials/01-sg15-h.test PASS
- 01-sg15-h.01-gs.inp PASS
- pseudopotentials/02-cu2_hgh.test PASS
- pseudopotentials/03-nlcc.test PASS
- 03-nlcc.01-Fatom.inp PASS
- pseudopotentials/04-carbon_dojo_psml.test PASS
- pseudopotentials/05-carbon_dojo_pbesol.test PASS
- pseudopotentials/06-carbon_dojo_pbe.test PASS
- pseudopotentials/07-carbon_dojo_lda.test PASS
- pseudopotentials/08-carbon_fhi.test PASS
- pseudopotentials/09-carbon_cpi.test PASS
- pseudopotentials/10-helium_upf.test PASS
- 10-helium_upf.01-gs_nofilter.inp PASS
- 10-helium_upf.02-gs_filter_ts.inp PASS
- 10-helium_upf.03-gs_filter_bsb.inp PASS
- pseudopotentials/11-isotopes.test PASS
- pseudopotentials/12-mix_and_match.test PASS
- pseudopotentials/13-U235.test PASS
- 13-U235.01-gs.inp PASS
- pseudopotentials/14-carbon_dojo_psp8.test PASS
- pseudopotentials/15-calcium_psp8_sic.test PASS
- pseudopotentials/16-platinum_psp8.test PASS
- pseudopotentials/17-hgh_occupations.test PASS
- 17-hgh_occupations.01-W.inp PASS
- 17-hgh_occupations.02-Au.inp PASS
- 17-hgh_occupations.03-W_sc.inp PASS
- 17-hgh_occupations.04-Au_sc.inp PASS
- pseudopotentials/18-Bi_pseudodojo_fr.test FAIL
- real_time/01-propagators.test PASS
- 01-propagators.01-gs.inp PASS
- 01-propagators.02-expmid.inp PASS
- 01-propagators.03-etrs_taylor.inp PASS
- 01-propagators.04-etrs_lanczos.inp PASS
- 01-propagators.05-etrs_chebyshev.inp PASS
- 01-propagators.06-aetrs.inp PASS
- 01-propagators.07-caetrs.inp PASS
- 01-propagators.08-cn.inp PASS
- 01-propagators.09-magnus.inp PASS
- 01-propagators.10-exprk4.inp PASS
- 01-propagators.11-cfmagnus4.inp PASS
- real_time/02-propagators.test PASS
- 02-propagators.01-gs.inp PASS
- 02-propagators.02-cnsparskit.inp PASS
- 02-propagators.03-rungekutta2.inp PASS
- 02-propagators.04-rungekutta4.inp PASS
- real_time/03-td_self_consistent.test PASS
- real_time/05-time_propagation.test PASS
- 05-time_propagation.01-gs.inp PASS
- 05-time_propagation.02-td_domains.inp PASS
- 05-time_propagation.03-td_domains_states.inp PASS
- 05-time_propagation.04-td_domains_states-reorder_ranks.inp PASS
- 05-time_propagation.05-td_md.inp PASS
- 05-time_propagation.06-td_fast_md.inp PASS
- real_time/06-caetrs.test PASS
- 06-caetrs.01-gs.inp PASS
- 06-caetrs.02-kick.inp PASS
- 06-caetrs.03-kick-tp1.inp PASS
- 06-caetrs.04-kick-tp2.inp PASS
- real_time/08-laser.test FAIL
- 08-laser.01-ground_state.inp PASS
- 08-laser.02-length_gauge.inp PASS
- 08-laser.03-velocity_gauge.inp FAIL
- 08-laser.04-velocity_gauge_cheby.inp FAIL
- 08-laser.05-forces.inp FAIL
- real_time/09-angular_momentum.test PASS
- 09-angular_momentum.01-gs.inp PASS
- 09-angular_momentum.02-td_gipaw.inp PASS
- 09-angular_momentum.03-td_icl.inp PASS
- 09-angular_momentum.04-rotatory_strength.inp PASS
- real_time/10-bomd.test PASS
- 10-bomd.01-gs.inp PASS
- 10-bomd.02-td.inp PASS
- 10-bomd.03-td_restart.inp PASS
- 10-bomd.04-xyz-anim.inp PASS
- real_time/11-tdmagnetic.test PASS
- real_time/12-absorption.test PASS
- 12-absorption.01-gs.inp PASS
- 12-absorption.02-td.inp PASS
- 12-absorption.03-td-restart.inp PASS
- 12-absorption.04-spectrum.inp PASS
- 12-absorption.05-spectrum_compressed_sensing.inp PASS
- 12-absorption.06-power_spectrum.inp PASS
- 12-absorption.07-spectrum_cosine.inp PASS
- 12-absorption.08-spectrum_exp.inp PASS
- real_time/13-absorption-spin.test PASS
- 13-absorption-spin.01-gs.inp PASS
- 13-absorption-spin.02-td.inp PASS
- 13-absorption-spin.03-td-restart.inp PASS
- 13-absorption-spin.04-spectrum.inp PASS
- 13-absorption-spin.05-spectrum_compressed_sensing.inp PASS
- 13-absorption-spin.06-td_spinkick.inp PASS
- 13-absorption-spin.07-spectrum_triplet.inp PASS
- real_time/14-absorption-spinors.test PASS
- 14-absorption-spinors.01-gs.inp PASS
- 14-absorption-spinors.02-td.inp PASS
- 14-absorption-spinors.03-td-restart.inp PASS
- 14-absorption-spinors.04-spectrum.inp PASS
- 14-absorption-spinors.05-spectrum_compressed_sensing.inp PASS
- real_time/15-crank_nicolson.test PASS
- 15-crank_nicolson.01-gs.inp PASS
- 15-crank_nicolson.02-kick.inp PASS
- 15-crank_nicolson.03-freeze_domains.inp PASS
- 15-crank_nicolson.04-freeze_states.inp PASS
- 15-crank_nicolson.05-freeze_sae.inp PASS
- real_time/16-sparskit.test PASS
- 16-sparskit.01-gs.inp PASS
- 16-sparskit.02-kick.inp PASS
- real_time/17-absorption-spin_symmetry.test PASS
- 17-absorption-spin_symmetry.01-gs.inp PASS
- 17-absorption-spin_symmetry.02-td.inp PASS
- 17-absorption-spin_symmetry.03-spectrum.inp PASS
- real_time/18-hhg.test PASS
- 18-hhg.01-gs.inp PASS
- 18-hhg.02-td.inp PASS
- 18-hhg.03-hs.inp PASS
- real_time/19-td_move_ions.test PASS
- 19-td_move_ions.01-gs.inp PASS
- 19-td_move_ions.02-td.inp PASS
- 19-td_move_ions.03-td_restart.inp PASS
- real_time/20-pcm-local-field-absorption.test PASS
- real_time/21-scissor.test PASS
- 21-scissor.01-gs.inp PASS
- 21-scissor.02-td.inp PASS
- 21-scissor.03-spectrum.inp PASS
- real_time/22-td_move_ions_periodic.test PASS
- real_time/23-td_qedft_breit_pxlda_adiabatic.test PASS
- 23-td_qedft_breit_pxlda_adiabatic.01-gs.inp PASS
- 23-td_qedft_breit_pxlda_adiabatic.02-td.inp PASS
- 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp PASS
- real_time/24-adsic_freeze_orbitals.test PASS
- symmetries/07-symmetrization_lda.test PASS
- 07-symmetrization_lda.01-spg2_sym.inp PASS
- 07-symmetrization_lda.02-spg16_sym.inp PASS
- 07-symmetrization_lda.03-spg75_sym.inp PASS
- symmetries/08-symmetrization_mgga.test PASS
- symmetries/09-symmetrization_gga.test PASS
- tutorials/01-octopus_basics-getting_started.test PASS
- 01-octopus_basics-getting_started.01-H_atom.inp PASS
- 01-octopus_basics-getting_started.02-H_atom_spin.inp PASS
- 01-octopus_basics-getting_started.03-H_atom_independent.inp PASS
- tutorials/02-octopus_basics-basic_input_options.test PASS
- tutorials/03-octopus_basics-total_energy_convergence.test PASS
- 03-octopus_basics-total_energy_convergence.01-N_atom.inp PASS
- 03-octopus_basics-total_energy_convergence.02-methane.inp PASS
- tutorials/04-octopus_basics-visualization.test PASS
- tutorials/05-octopus_basics-centering_a_geometry.test PASS
- tutorials/06-octopus_basics-periodic_systems.test PASS
- 06-octopus_basics-periodic_systems.01-silicon.inp PASS
- 06-octopus_basics-periodic_systems.02-silicon_converged.inp PASS
- 06-octopus_basics-periodic_systems.03-bandstructure.inp PASS
- tutorials/07-octopus_basics-time_dependent_propagation.test PASS