| gpaw/__init__.py |
190 |
53 |
0 |
72% |
| gpaw/__main__.py |
3 |
0 |
0 |
100% |
| gpaw/_broadcast_imports.py |
115 |
35 |
0 |
70% |
| gpaw/ae.py |
60 |
2 |
0 |
97% |
| gpaw/ah.py |
60 |
2 |
0 |
97% |
| gpaw/analyse/eed.py |
39 |
2 |
0 |
95% |
| gpaw/analyse/expandyl.py |
195 |
43 |
0 |
78% |
| gpaw/analyse/hirshfeld.py |
107 |
2 |
0 |
98% |
| gpaw/analyse/multipole.py |
52 |
1 |
0 |
98% |
| gpaw/analyse/observers.py |
16 |
4 |
0 |
75% |
| gpaw/analyse/overlap.py |
58 |
0 |
0 |
100% |
| gpaw/analyse/simple_stm.py |
120 |
15 |
0 |
88% |
| gpaw/analyse/vdwradii.py |
45 |
0 |
0 |
100% |
| gpaw/analyse/wignerseitz.py |
84 |
33 |
0 |
61% |
| gpaw/arraydict.py |
100 |
22 |
0 |
78% |
| gpaw/atom/aeatom.py |
593 |
109 |
0 |
82% |
| gpaw/atom/all_electron.py |
536 |
54 |
0 |
90% |
| gpaw/atom/analyse_setup.py |
104 |
102 |
0 |
2% |
| gpaw/atom/atompaw.py |
252 |
6 |
0 |
98% |
| gpaw/atom/basis.py |
292 |
17 |
0 |
94% |
| gpaw/atom/basisfromfile.py |
75 |
1 |
0 |
99% |
| gpaw/atom/check.py |
157 |
138 |
0 |
12% |
| gpaw/atom/configurations.py |
97 |
51 |
0 |
47% |
| gpaw/atom/filter.py |
90 |
35 |
0 |
61% |
| gpaw/atom/generator.py |
720 |
160 |
0 |
78% |
| gpaw/atom/generator2.py |
915 |
138 |
0 |
85% |
| gpaw/atom/gpaw_basis.py |
27 |
0 |
0 |
100% |
| gpaw/atom/gpaw_setup.py |
93 |
90 |
0 |
3% |
| gpaw/atom/optimize.py |
293 |
254 |
0 |
13% |
| gpaw/atom/plot_dataset.py |
287 |
31 |
0 |
89% |
| gpaw/atom/radialgd.py |
373 |
77 |
0 |
79% |
| gpaw/atom/shapefunc.py |
43 |
30 |
0 |
30% |
| gpaw/atomrotations.py |
46 |
0 |
0 |
100% |
| gpaw/band_descriptor.py |
155 |
99 |
0 |
36% |
| gpaw/basis_data.py |
299 |
16 |
0 |
95% |
| gpaw/benchmark/__init__.py |
272 |
178 |
0 |
35% |
| gpaw/benchmark/__main__.py |
40 |
40 |
0 |
0% |
| gpaw/benchmark/generate_twisted.py |
15 |
12 |
0 |
20% |
| gpaw/benchmark/niflheim-myqueue.py |
13 |
8 |
0 |
38% |
| gpaw/benchmark/systems.py |
78 |
65 |
0 |
17% |
| gpaw/berryphase.py |
285 |
29 |
0 |
90% |
| gpaw/bfield.py |
33 |
1 |
0 |
97% |
| gpaw/blacs.py |
209 |
54 |
0 |
74% |
| gpaw/borncharges.py |
82 |
70 |
0 |
15% |
| gpaw/bztools.py |
183 |
19 |
0 |
90% |
| gpaw/calcinfo.py |
48 |
2 |
0 |
96% |
| gpaw/calculator.py |
1223 |
142 |
0 |
88% |
| gpaw/cdft/cdft.py |
595 |
170 |
0 |
71% |
| gpaw/cdft/cdft_coupling.py |
532 |
235 |
0 |
56% |
| gpaw/cgpaw.py |
8 |
0 |
0 |
100% |
| gpaw/cli/complete.py |
33 |
26 |
0 |
21% |
| gpaw/cli/completion.py |
8 |
1 |
0 |
88% |
| gpaw/cli/dos.py |
91 |
8 |
0 |
91% |
| gpaw/cli/gpw.py |
18 |
10 |
0 |
44% |
| gpaw/cli/info.py |
107 |
82 |
0 |
23% |
| gpaw/cli/install_data.py |
228 |
158 |
0 |
31% |
| gpaw/cli/main.py |
42 |
23 |
0 |
45% |
| gpaw/cli/python.py |
27 |
13 |
0 |
52% |
| gpaw/cli/quick.py |
5 |
4 |
0 |
20% |
| gpaw/cli/run.py |
36 |
17 |
0 |
53% |
| gpaw/cli/sbatch.py |
40 |
28 |
0 |
30% |
| gpaw/cli/test.py |
33 |
19 |
0 |
42% |
| gpaw/cluster.py |
24 |
5 |
0 |
79% |
| gpaw/coding_style.py |
29 |
18 |
0 |
38% |
| gpaw/convergence_criteria.py |
220 |
19 |
0 |
91% |
| gpaw/core/__init__.py |
3 |
0 |
0 |
100% |
| gpaw/core/arrays.py |
246 |
114 |
0 |
54% |
| gpaw/core/atom_arrays.py |
317 |
82 |
0 |
74% |
| gpaw/core/atom_centered_functions.py |
100 |
8 |
0 |
92% |
| gpaw/core/domain.py |
82 |
9 |
0 |
89% |
| gpaw/core/matrix.py |
639 |
311 |
0 |
51% |
| gpaw/core/plane_waves.py |
532 |
95 |
0 |
82% |
| gpaw/core/pwacf.py |
364 |
24 |
0 |
93% |
| gpaw/core/uniform_grid.py |
461 |
90 |
0 |
80% |
| gpaw/coulomb.py |
206 |
104 |
0 |
50% |
| gpaw/data/g2_1_ref.py |
3 |
0 |
0 |
100% |
| gpaw/defects/__init__.py |
231 |
205 |
0 |
11% |
| gpaw/densities.py |
136 |
67 |
0 |
51% |
| gpaw/density.py |
491 |
16 |
0 |
97% |
| gpaw/dft.py |
422 |
65 |
0 |
85% |
| gpaw/dipole_correction.py |
109 |
16 |
0 |
85% |
| gpaw/directmin/__init__.py |
41 |
5 |
0 |
88% |
| gpaw/directmin/derivatives.py |
660 |
55 |
0 |
92% |
| gpaw/directmin/etdm_fdpw.py |
606 |
48 |
0 |
92% |
| gpaw/directmin/etdm_lcao.py |
562 |
95 |
0 |
83% |
| gpaw/directmin/fdpw/er_localization.py |
144 |
129 |
0 |
10% |
| gpaw/directmin/fdpw/etdm_inner_loop.py |
267 |
23 |
0 |
91% |
| gpaw/directmin/fdpw/pz_localization.py |
229 |
115 |
0 |
50% |
| gpaw/directmin/functional/fdpw/__init__.py |
15 |
3 |
0 |
80% |
| gpaw/directmin/functional/fdpw/ks.py |
67 |
10 |
0 |
85% |
| gpaw/directmin/functional/fdpw/pz.py |
351 |
43 |
0 |
88% |
| gpaw/directmin/functional/lcao/__init__.py |
15 |
2 |
0 |
87% |
| gpaw/directmin/functional/lcao/ks.py |
76 |
1 |
0 |
99% |
| gpaw/directmin/functional/lcao/pz.py |
378 |
49 |
0 |
87% |
| gpaw/directmin/lcao/etdm_helper_lcao.py |
80 |
5 |
0 |
94% |
| gpaw/directmin/locfunc/etdm_localization_fdpw.py |
23 |
17 |
0 |
26% |
| gpaw/directmin/locfunc/localize_orbitals.py |
74 |
67 |
0 |
9% |
| gpaw/directmin/ls_etdm.py |
190 |
44 |
0 |
77% |
| gpaw/directmin/scf_helper.py |
93 |
4 |
0 |
96% |
| gpaw/directmin/sd_etdm.py |
437 |
52 |
0 |
88% |
| gpaw/directmin/tools.py |
266 |
40 |
0 |
85% |
| gpaw/doctools/aamath.py |
163 |
70 |
0 |
57% |
| gpaw/doctools/agts_crontab.py |
105 |
94 |
0 |
10% |
| gpaw/doctools/build_web_page.py |
32 |
23 |
0 |
28% |
| gpaw/doctools/codegraph.py |
180 |
5 |
0 |
97% |
| gpaw/domain.py |
110 |
50 |
0 |
55% |
| gpaw/dos.py |
115 |
6 |
0 |
95% |
| gpaw/dscf.py |
142 |
58 |
0 |
59% |
| gpaw/eigensolvers/__init__.py |
24 |
0 |
0 |
100% |
| gpaw/eigensolvers/cg.py |
135 |
2 |
0 |
99% |
| gpaw/eigensolvers/davidson.py |
147 |
5 |
0 |
97% |
| gpaw/eigensolvers/diagonalizerbackend.py |
61 |
1 |
0 |
98% |
| gpaw/eigensolvers/direct.py |
21 |
0 |
0 |
100% |
| gpaw/eigensolvers/eigensolver.py |
144 |
12 |
0 |
92% |
| gpaw/eigensolvers/rmmdiis.py |
156 |
9 |
0 |
94% |
| gpaw/electrostatic_potential.py |
79 |
57 |
0 |
28% |
| gpaw/elf.py |
44 |
6 |
0 |
86% |
| gpaw/elph/__init__.py |
6 |
0 |
0 |
100% |
| gpaw/elph/displacements.py |
52 |
4 |
0 |
92% |
| gpaw/elph/filter.py |
41 |
34 |
0 |
17% |
| gpaw/elph/gmatrix.py |
165 |
26 |
0 |
84% |
| gpaw/elph/gpts.py |
44 |
5 |
0 |
89% |
| gpaw/elph/raman_calculator.py |
86 |
7 |
0 |
92% |
| gpaw/elph/raman_data.py |
78 |
64 |
0 |
18% |
| gpaw/elph/supercell.py |
174 |
16 |
0 |
91% |
| gpaw/external.py |
203 |
15 |
0 |
93% |
| gpaw/fd_operators.py |
240 |
49 |
0 |
80% |
| gpaw/fdtd/poisson_fdtd.py |
458 |
44 |
0 |
90% |
| gpaw/fdtd/polarizable_material.py |
279 |
40 |
0 |
86% |
| gpaw/fdtd/potential_couplers.py |
62 |
1 |
0 |
98% |
| gpaw/ffbt.py |
79 |
3 |
0 |
96% |
| gpaw/fftw.py |
237 |
33 |
0 |
86% |
| gpaw/forces.py |
86 |
1 |
0 |
99% |
| gpaw/fulldiag.py |
19 |
9 |
0 |
53% |
| gpaw/gaunt.py |
60 |
0 |
0 |
100% |
| gpaw/gauss.py |
85 |
18 |
0 |
79% |
| gpaw/gpu/__init__.py |
201 |
136 |
0 |
32% |
| gpaw/gpu/cpupy/__init__.py |
237 |
29 |
0 |
88% |
| gpaw/gpu/cpupy/cublas.py |
8 |
4 |
0 |
50% |
| gpaw/gpu/cpupy/fft.py |
7 |
0 |
0 |
100% |
| gpaw/gpu/cpupy/linalg.py |
11 |
0 |
0 |
100% |
| gpaw/gpu/cpupy/random.py |
10 |
1 |
0 |
90% |
| gpaw/gpu/cpupyx/__init__.py |
5 |
0 |
0 |
100% |
| gpaw/gpu/cpupyx/fft.py |
10 |
0 |
0 |
100% |
| gpaw/gpu/cpupyx/scipy.py |
3 |
0 |
0 |
100% |
| gpaw/gpu/cpupyx/sparse.py |
2 |
1 |
0 |
50% |
| gpaw/gpu/mpi.py |
97 |
54 |
0 |
44% |
| gpaw/grid_descriptor.py |
383 |
98 |
0 |
74% |
| gpaw/hamiltonian.py |
488 |
8 |
0 |
98% |
| gpaw/heg.py |
11 |
0 |
0 |
100% |
| gpaw/helmholtz.py |
99 |
11 |
0 |
89% |
| gpaw/hgh.py |
367 |
76 |
0 |
79% |
| gpaw/hgh_parameters.py |
1 |
0 |
0 |
100% |
| gpaw/hubbard.py |
115 |
16 |
0 |
86% |
| gpaw/hybrids/__init__.py |
15 |
4 |
0 |
73% |
| gpaw/hybrids/coulomb.py |
21 |
0 |
0 |
100% |
| gpaw/hybrids/eigenvalues.py |
166 |
1 |
0 |
99% |
| gpaw/hybrids/energy.py |
106 |
4 |
0 |
96% |
| gpaw/hybrids/forces.py |
71 |
0 |
0 |
100% |
| gpaw/hybrids/kpts.py |
74 |
26 |
0 |
65% |
| gpaw/hybrids/paw.py |
54 |
8 |
0 |
85% |
| gpaw/hybrids/scf.py |
221 |
1 |
0 |
99% |
| gpaw/hybrids/symmetry.py |
146 |
14 |
0 |
90% |
| gpaw/hybrids/wrapper.py |
112 |
4 |
0 |
96% |
| gpaw/hybrids/wstc.py |
74 |
21 |
0 |
72% |
| gpaw/hyperfine.py |
191 |
5 |
0 |
97% |
| gpaw/ibz2bz.py |
116 |
2 |
0 |
98% |
| gpaw/inducedfield/inducedfield_base.py |
291 |
58 |
0 |
80% |
| gpaw/inducedfield/inducedfield_fdtd.py |
156 |
17 |
0 |
89% |
| gpaw/inducedfield/inducedfield_lrtddft.py |
72 |
11 |
0 |
85% |
| gpaw/inducedfield/inducedfield_tddft.py |
248 |
75 |
0 |
70% |
| gpaw/io/__init__.py |
13 |
4 |
0 |
69% |
| gpaw/io/fmf.py |
43 |
1 |
0 |
98% |
| gpaw/io/logger.py |
125 |
8 |
0 |
94% |
| gpaw/io/old.py |
148 |
135 |
0 |
9% |
| gpaw/io/tar.py |
139 |
106 |
0 |
24% |
| gpaw/jellium.py |
47 |
9 |
0 |
81% |
| gpaw/kohnsham_layouts.py |
275 |
29 |
0 |
89% |
| gpaw/kpoint.py |
35 |
1 |
0 |
97% |
| gpaw/kpt_descriptor.py |
326 |
31 |
0 |
90% |
| gpaw/kpt_refine.py |
236 |
65 |
0 |
72% |
| gpaw/lcao/analyse_basis.py |
29 |
2 |
0 |
93% |
| gpaw/lcao/atomic_correction.py |
78 |
1 |
0 |
99% |
| gpaw/lcao/bsse.py |
84 |
1 |
0 |
99% |
| gpaw/lcao/dipoletransition.py |
48 |
0 |
0 |
100% |
| gpaw/lcao/eigensolver.py |
87 |
2 |
0 |
98% |
| gpaw/lcao/el_ph.py |
239 |
220 |
0 |
8% |
| gpaw/lcao/generate_extended.py |
77 |
65 |
0 |
16% |
| gpaw/lcao/generate_ngto_augmented.py |
139 |
9 |
0 |
94% |
| gpaw/lcao/local_orbitals.py |
334 |
120 |
0 |
64% |
| gpaw/lcao/overlap.py |
458 |
60 |
0 |
87% |
| gpaw/lcao/projected_wannier.py |
222 |
133 |
0 |
40% |
| gpaw/lcao/pwf2.py |
84 |
7 |
0 |
92% |
| gpaw/lcao/scissors.py |
108 |
0 |
0 |
100% |
| gpaw/lcao/tci.py |
217 |
1 |
0 |
99% |
| gpaw/lcao/tightbinding.py |
109 |
29 |
0 |
73% |
| gpaw/lcao/tools.py |
425 |
257 |
0 |
40% |
| gpaw/lcaotddft/__init__.py |
126 |
20 |
0 |
84% |
| gpaw/lcaotddft/densitymatrix.py |
62 |
6 |
0 |
90% |
| gpaw/lcaotddft/dipolemomentwriter.py |
162 |
28 |
0 |
83% |
| gpaw/lcaotddft/energywriter.py |
67 |
8 |
0 |
88% |
| gpaw/lcaotddft/frequencydensitymatrix.py |
149 |
12 |
0 |
92% |
| gpaw/lcaotddft/hamiltonian.py |
203 |
20 |
0 |
90% |
| gpaw/lcaotddft/ksdecomposition.py |
444 |
153 |
0 |
66% |
| gpaw/lcaotddft/laser.py |
112 |
45 |
0 |
60% |
| gpaw/lcaotddft/linedensity.py |
86 |
69 |
0 |
20% |
| gpaw/lcaotddft/logger.py |
29 |
0 |
0 |
100% |
| gpaw/lcaotddft/magneticmomentwriter.py |
234 |
11 |
0 |
95% |
| gpaw/lcaotddft/observer.py |
16 |
2 |
0 |
88% |
| gpaw/lcaotddft/propagators.py |
338 |
59 |
0 |
83% |
| gpaw/lcaotddft/qed.py |
128 |
11 |
0 |
91% |
| gpaw/lcaotddft/quadrupolemomentwriter.py |
80 |
65 |
0 |
19% |
| gpaw/lcaotddft/restartfilewriter.py |
13 |
5 |
0 |
62% |
| gpaw/lcaotddft/tcm.py |
146 |
131 |
0 |
10% |
| gpaw/lcaotddft/timedensitymatrix.py |
20 |
13 |
0 |
35% |
| gpaw/lcaotddft/utilities.py |
114 |
15 |
0 |
87% |
| gpaw/lcaotddft/wfwriter.py |
91 |
5 |
0 |
95% |
| gpaw/lfc.py |
727 |
148 |
0 |
80% |
| gpaw/lrtddft/__init__.py |
324 |
31 |
0 |
90% |
| gpaw/lrtddft/apmb.py |
286 |
29 |
0 |
90% |
| gpaw/lrtddft/convergence.py |
93 |
89 |
0 |
4% |
| gpaw/lrtddft/dielectric.py |
40 |
3 |
0 |
92% |
| gpaw/lrtddft/excitation.py |
110 |
28 |
0 |
75% |
| gpaw/lrtddft/excited_state.py |
320 |
80 |
0 |
75% |
| gpaw/lrtddft/finite_differences.py |
71 |
17 |
0 |
76% |
| gpaw/lrtddft/kssingle.py |
416 |
22 |
0 |
95% |
| gpaw/lrtddft/kssrestrictor.py |
46 |
2 |
0 |
96% |
| gpaw/lrtddft/omega_matrix.py |
414 |
67 |
0 |
84% |
| gpaw/lrtddft/spectrum.py |
96 |
41 |
0 |
57% |
| gpaw/lrtddft2/__init__.py |
181 |
53 |
0 |
71% |
| gpaw/lrtddft2/eta.py |
43 |
12 |
0 |
72% |
| gpaw/lrtddft2/k_matrix.py |
250 |
13 |
0 |
95% |
| gpaw/lrtddft2/ks_singles.py |
211 |
12 |
0 |
94% |
| gpaw/lrtddft2/lr_communicators.py |
61 |
12 |
0 |
80% |
| gpaw/lrtddft2/lr_layouts.py |
131 |
118 |
0 |
10% |
| gpaw/lrtddft2/lr_response.py |
325 |
310 |
0 |
5% |
| gpaw/lrtddft2/lr_transitions.py |
247 |
67 |
0 |
73% |
| gpaw/lrtddft2/tools.py |
157 |
150 |
0 |
4% |
| gpaw/matrix.py |
397 |
261 |
0 |
34% |
| gpaw/matrix_descriptor.py |
266 |
212 |
0 |
20% |
| gpaw/mixer.py |
504 |
35 |
0 |
93% |
| gpaw/mom.py |
184 |
10 |
0 |
95% |
| gpaw/mpi.py |
558 |
182 |
0 |
67% |
| gpaw/mpi4pywrapper.py |
66 |
38 |
0 |
42% |
| gpaw/new/__init__.py |
68 |
9 |
0 |
87% |
| gpaw/new/ase_interface.py |
451 |
158 |
0 |
65% |
| gpaw/new/backwards_compatibility.py |
299 |
78 |
0 |
74% |
| gpaw/new/basis.py |
44 |
0 |
0 |
100% |
| gpaw/new/brillouin.py |
88 |
7 |
0 |
92% |
| gpaw/new/builder.py |
285 |
57 |
0 |
80% |
| gpaw/new/c.py |
26 |
13 |
0 |
50% |
| gpaw/new/calculation.py |
299 |
37 |
0 |
88% |
| gpaw/new/constraints.py |
37 |
1 |
0 |
97% |
| gpaw/new/density.py |
231 |
13 |
0 |
94% |
| gpaw/new/eigensolver.py |
74 |
38 |
0 |
49% |
| gpaw/new/energies.py |
55 |
8 |
0 |
85% |
| gpaw/new/environment.py |
67 |
38 |
0 |
43% |
| gpaw/new/extensions.py |
91 |
69 |
0 |
24% |
| gpaw/new/external_potential.py |
65 |
47 |
0 |
28% |
| gpaw/new/fd/builder.py |
73 |
2 |
0 |
97% |
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47 |
19 |
0 |
60% |
| gpaw/new/fd/pot_calc.py |
101 |
13 |
0 |
87% |
| gpaw/new/gpw.py |
234 |
46 |
0 |
80% |
| gpaw/new/hamiltonian.py |
19 |
4 |
0 |
79% |
| gpaw/new/ibzwfs.py |
352 |
57 |
0 |
84% |
| gpaw/new/lcao/builder.py |
99 |
4 |
0 |
96% |
| gpaw/new/lcao/eigensolver.py |
37 |
3 |
0 |
92% |
| gpaw/new/lcao/forces.py |
90 |
0 |
0 |
100% |
| gpaw/new/lcao/hamiltonian.py |
99 |
16 |
0 |
84% |
| gpaw/new/lcao/hybrids.py |
22 |
12 |
0 |
45% |
| gpaw/new/lcao/ibzwfs.py |
29 |
15 |
0 |
48% |
| gpaw/new/lcao/wave_functions.py |
119 |
23 |
0 |
81% |
| gpaw/new/logger.py |
91 |
17 |
0 |
81% |
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26 |
20 |
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23% |
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19 |
0 |
0 |
100% |
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20 |
1 |
0 |
95% |
| gpaw/new/pot_calc.py |
139 |
19 |
0 |
86% |
| gpaw/new/potential.py |
76 |
8 |
0 |
89% |
| gpaw/new/pw/bloechl_poisson.py |
182 |
17 |
0 |
91% |
| gpaw/new/pw/builder.py |
174 |
24 |
0 |
86% |
| gpaw/new/pw/fulldiag.py |
91 |
77 |
0 |
15% |
| gpaw/new/pw/hamiltonian.py |
156 |
28 |
0 |
82% |
| gpaw/new/pw/hybrids.py |
203 |
155 |
0 |
24% |
| gpaw/new/pw/nschse.py |
260 |
8 |
0 |
97% |
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101 |
11 |
0 |
89% |
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239 |
109 |
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54% |
| gpaw/new/pw/pot_calc.py |
115 |
9 |
0 |
92% |
| gpaw/new/pw/stress.py |
86 |
3 |
0 |
97% |
| gpaw/new/pwfd/builder.py |
63 |
1 |
0 |
98% |
| gpaw/new/pwfd/davidson.py |
128 |
1 |
0 |
99% |
| gpaw/new/pwfd/eigensolver.py |
69 |
1 |
0 |
99% |
| gpaw/new/pwfd/etdm.py |
162 |
140 |
0 |
14% |
| gpaw/new/pwfd/ibzwfs.py |
8 |
0 |
0 |
100% |
| gpaw/new/pwfd/lbfgs.py |
102 |
89 |
0 |
13% |
| gpaw/new/pwfd/move_wfs.py |
23 |
2 |
0 |
91% |
| gpaw/new/pwfd/rmmdiis.py |
74 |
4 |
0 |
95% |
| gpaw/new/pwfd/wave_functions.py |
269 |
33 |
0 |
88% |
| gpaw/new/rttddft.py |
148 |
102 |
0 |
31% |
| gpaw/new/scf.py |
114 |
18 |
0 |
84% |
| gpaw/new/sjm.py |
118 |
58 |
0 |
51% |
| gpaw/new/smearing.py |
34 |
6 |
0 |
82% |
| gpaw/new/solvation.py |
122 |
95 |
0 |
22% |
| gpaw/new/spinspiral.py |
30 |
20 |
0 |
33% |
| gpaw/new/symmetry.py |
314 |
41 |
0 |
87% |
| gpaw/new/tb/builder.py |
231 |
15 |
0 |
94% |
| gpaw/new/timer.py |
75 |
39 |
0 |
48% |
| gpaw/new/wannier.py |
79 |
68 |
0 |
14% |
| gpaw/new/wave_functions.py |
108 |
16 |
0 |
85% |
| gpaw/new/xc.py |
280 |
118 |
0 |
58% |
| gpaw/nlopt/adapters.py |
64 |
10 |
0 |
84% |
| gpaw/nlopt/basic.py |
59 |
14 |
0 |
76% |
| gpaw/nlopt/linear.py |
47 |
1 |
0 |
98% |
| gpaw/nlopt/matrixel.py |
132 |
17 |
0 |
87% |
| gpaw/nlopt/shg.py |
140 |
37 |
0 |
74% |
| gpaw/nlopt/shift.py |
69 |
1 |
0 |
99% |
| gpaw/occupations.py |
439 |
53 |
0 |
88% |
| gpaw/output.py |
111 |
10 |
0 |
91% |
| gpaw/overlap.py |
36 |
2 |
0 |
94% |
| gpaw/pair_density.py |
152 |
78 |
0 |
49% |
| gpaw/pair_overlap.py |
243 |
219 |
0 |
10% |
| gpaw/pes/__init__.py |
28 |
1 |
0 |
96% |
| gpaw/pes/continuum.py |
65 |
42 |
0 |
35% |
| gpaw/pes/dos.py |
38 |
3 |
0 |
92% |
| gpaw/pes/ds_beta.py |
110 |
7 |
0 |
94% |
| gpaw/pes/state.py |
71 |
3 |
0 |
96% |
| gpaw/pes/tddft.py |
165 |
31 |
0 |
81% |
| gpaw/pipekmezey/pipek_mezey_wannier.py |
162 |
11 |
0 |
93% |
| gpaw/pipekmezey/wannier_basic.py |
173 |
133 |
0 |
23% |
| gpaw/pipekmezey/weightfunction.py |
78 |
2 |
0 |
97% |
| gpaw/point_groups/__init__.py |
4 |
0 |
0 |
100% |
| gpaw/point_groups/__main__.py |
3 |
3 |
0 |
0% |
| gpaw/point_groups/check.py |
99 |
4 |
0 |
96% |
| gpaw/point_groups/cli.py |
69 |
9 |
0 |
87% |
| gpaw/point_groups/group.py |
26 |
0 |
0 |
100% |
| gpaw/point_groups/groups.py |
798 |
72 |
0 |
91% |
| gpaw/poisson.py |
632 |
129 |
0 |
80% |
| gpaw/poisson_extravacuum.py |
174 |
1 |
0 |
99% |
| gpaw/poisson_moment.py |
141 |
2 |
0 |
99% |
| gpaw/preconditioner.py |
74 |
4 |
0 |
95% |
| gpaw/projections.py |
131 |
27 |
0 |
79% |
| gpaw/pseudopotential.py |
213 |
55 |
0 |
74% |
| gpaw/purepython.py |
141 |
14 |
0 |
90% |
| gpaw/pw/density.py |
80 |
3 |
0 |
96% |
| gpaw/pw/descriptor.py |
401 |
66 |
0 |
84% |
| gpaw/pw/hamiltonian.py |
112 |
0 |
0 |
100% |
| gpaw/pw/lfc.py |
281 |
6 |
0 |
98% |
| gpaw/pw/poisson.py |
68 |
0 |
0 |
100% |
| gpaw/quiz.py |
53 |
32 |
0 |
40% |
| gpaw/raman/raman.py |
208 |
200 |
0 |
4% |
| gpaw/response/__init__.py |
4 |
0 |
0 |
100% |
| gpaw/response/bse.py |
646 |
77 |
0 |
88% |
| gpaw/response/chi0.py |
193 |
9 |
0 |
95% |
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210 |
6 |
0 |
97% |
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117 |
0 |
0 |
100% |
| gpaw/response/chi0_drude.py |
87 |
2 |
0 |
98% |
| gpaw/response/chiks.py |
224 |
6 |
0 |
97% |
| gpaw/response/context.py |
75 |
16 |
0 |
79% |
| gpaw/response/coulomb_kernels.py |
132 |
15 |
0 |
89% |
| gpaw/response/density_kernels.py |
104 |
7 |
0 |
93% |
| gpaw/response/df.py |
307 |
27 |
0 |
91% |
| gpaw/response/dyson.py |
117 |
2 |
0 |
98% |
| gpaw/response/frequencies.py |
97 |
4 |
0 |
96% |
| gpaw/response/fxc_kernels.py |
85 |
1 |
0 |
99% |
| gpaw/response/g0w0.py |
641 |
33 |
0 |
95% |
| gpaw/response/g0w0_kernels.py |
38 |
1 |
0 |
97% |
| gpaw/response/gamma_int.py |
34 |
2 |
0 |
94% |
| gpaw/response/goldstone.py |
138 |
3 |
0 |
98% |
| gpaw/response/groundstate.py |
252 |
14 |
0 |
94% |
| gpaw/response/gw_bands.py |
152 |
138 |
0 |
9% |
| gpaw/response/heisenberg.py |
40 |
1 |
0 |
98% |
| gpaw/response/hilbert.py |
42 |
0 |
0 |
100% |
| gpaw/response/integrators.py |
316 |
13 |
0 |
96% |
| gpaw/response/jdos.py |
41 |
0 |
0 |
100% |
| gpaw/response/kpoints.py |
93 |
1 |
0 |
99% |
| gpaw/response/kspair.py |
368 |
202 |
0 |
45% |
| gpaw/response/localft.py |
248 |
9 |
0 |
96% |
| gpaw/response/matrix_elements.py |
204 |
0 |
0 |
100% |
| gpaw/response/mft.py |
218 |
1 |
0 |
99% |
| gpaw/response/modelinteraction.py |
105 |
5 |
0 |
95% |
| gpaw/response/mpa_interpolation.py |
112 |
1 |
0 |
99% |
| gpaw/response/mpa_sampling.py |
54 |
1 |
0 |
98% |
| gpaw/response/pair.py |
269 |
9 |
0 |
97% |
| gpaw/response/pair_functions.py |
206 |
5 |
0 |
98% |
| gpaw/response/pair_integrator.py |
114 |
1 |
0 |
99% |
| gpaw/response/pair_transitions.py |
103 |
11 |
0 |
89% |
| gpaw/response/paw.py |
210 |
1 |
0 |
99% |
| gpaw/response/pw_parallelization.py |
143 |
62 |
0 |
57% |
| gpaw/response/q0_correction.py |
74 |
0 |
0 |
100% |
| gpaw/response/qeh.py |
63 |
44 |
0 |
30% |
| gpaw/response/qpd.py |
68 |
14 |
0 |
79% |
| gpaw/response/screened_interaction.py |
240 |
37 |
0 |
85% |
| gpaw/response/site_data.py |
110 |
1 |
0 |
99% |
| gpaw/response/site_kernels.py |
152 |
1 |
0 |
99% |
| gpaw/response/site_paw.py |
39 |
0 |
0 |
100% |
| gpaw/response/susceptibility.py |
227 |
2 |
0 |
99% |
| gpaw/response/symmetrize.py |
65 |
2 |
0 |
97% |
| gpaw/response/symmetry.py |
122 |
1 |
0 |
99% |
| gpaw/response/temp.py |
98 |
1 |
0 |
99% |
| gpaw/response/tool.py |
161 |
102 |
0 |
37% |
| gpaw/response/wgg.py |
139 |
100 |
0 |
28% |
| gpaw/rotation.py |
31 |
11 |
0 |
65% |
| gpaw/scf.py |
159 |
1 |
0 |
99% |
| gpaw/setup.py |
893 |
29 |
0 |
97% |
| gpaw/setup_data.py |
490 |
28 |
0 |
94% |
| gpaw/solvation/__init__.py |
13 |
0 |
0 |
100% |
| gpaw/solvation/calculator.py |
88 |
12 |
0 |
86% |
| gpaw/solvation/cavity.py |
634 |
58 |
0 |
91% |
| gpaw/solvation/dielectric.py |
68 |
10 |
0 |
85% |
| gpaw/solvation/gridmem.py |
9 |
1 |
0 |
89% |
| gpaw/solvation/hamiltonian.py |
170 |
4 |
0 |
98% |
| gpaw/solvation/interactions.py |
113 |
19 |
0 |
83% |
| gpaw/solvation/poisson.py |
160 |
14 |
0 |
91% |
| gpaw/solvation/sjm.py |
644 |
209 |
0 |
68% |
| gpaw/sphere/integrate.py |
122 |
12 |
0 |
90% |
| gpaw/sphere/lebedev.py |
60 |
1 |
0 |
98% |
| gpaw/sphere/rshe.py |
88 |
0 |
0 |
100% |
| gpaw/spherical_harmonics.py |
116 |
1 |
0 |
99% |
| gpaw/spinorbit.py |
483 |
109 |
0 |
77% |
| gpaw/spline.py |
55 |
14 |
0 |
75% |
| gpaw/stress.py |
68 |
2 |
0 |
97% |
| gpaw/symmetry.py |
313 |
39 |
0 |
88% |
| gpaw/tddft/__init__.py |
273 |
58 |
0 |
79% |
| gpaw/tddft/abc.py |
96 |
9 |
0 |
91% |
| gpaw/tddft/ehrenfest.py |
84 |
6 |
0 |
93% |
| gpaw/tddft/folding.py |
73 |
13 |
0 |
82% |
| gpaw/tddft/laser.py |
16 |
3 |
0 |
81% |
| gpaw/tddft/propagators.py |
499 |
136 |
0 |
73% |
| gpaw/tddft/solvers/__init__.py |
15 |
2 |
0 |
87% |
| gpaw/tddft/solvers/base.py |
17 |
2 |
0 |
88% |
| gpaw/tddft/solvers/bicgstab.py |
82 |
7 |
0 |
91% |
| gpaw/tddft/solvers/cscg.py |
63 |
4 |
0 |
94% |
| gpaw/tddft/spectrum.py |
192 |
16 |
0 |
92% |
| gpaw/tddft/tdopers.py |
274 |
20 |
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93% |
| gpaw/tddft/units.py |
28 |
0 |
0 |
100% |
| gpaw/tddft/utils.py |
119 |
72 |
0 |
39% |
| gpaw/test/__init__.py |
60 |
18 |
0 |
70% |
| gpaw/test/ase_features/autoneb.py |
46 |
37 |
0 |
20% |
| gpaw/test/ase_features/test_ase3k.py |
20 |
1 |
0 |
95% |
| gpaw/test/ase_features/test_ase3k_version.py |
5 |
0 |
0 |
100% |
| gpaw/test/big/dcdft/analyse.py |
105 |
105 |
0 |
0% |
| gpaw/test/big/dcdft/pbe_abinit_fhi.py |
49 |
49 |
0 |
0% |
| gpaw/test/big/dcdft/pbe_abinit_hgh.py |
57 |
57 |
0 |
0% |
| gpaw/test/big/dcdft/pbe_abinit_paw.py |
58 |
58 |
0 |
0% |
| gpaw/test/big/dcdft/pbe_aims.py |
76 |
76 |
0 |
0% |
| gpaw/test/big/dcdft/pbe_gpaw_pw.py |
75 |
75 |
0 |
0% |
| gpaw/test/big/dcdft/pbe_gpaw_pw_verify.py |
28 |
28 |
0 |
0% |
| gpaw/test/big/hsk/hsk.py |
1 |
1 |
0 |
0% |
| gpaw/test/big/test_systems/agts.py |
19 |
19 |
0 |
0% |
| gpaw/test/big/test_systems/create.py |
181 |
181 |
0 |
0% |
| gpaw/test/cachedfilehandler.py |
63 |
14 |
0 |
78% |
| gpaw/test/cdft/test_cdft.py |
25 |
0 |
0 |
100% |
| gpaw/test/cdft/test_cdft_fd_forces.py |
21 |
0 |
0 |
100% |
| gpaw/test/cdft/test_cdft_restart_two_regions.py |
25 |
0 |
0 |
100% |
| gpaw/test/cdft/test_pbc_in_cdft_coupling.py |
28 |
0 |
0 |
100% |
| gpaw/test/cli/test_basis.py |
31 |
0 |
0 |
100% |
| gpaw/test/cli/test_dipole.py |
10 |
0 |
0 |
100% |
| gpaw/test/cli/test_dos.py |
7 |
0 |
0 |
100% |
| gpaw/test/cli/test_plot_dataset.py |
78 |
0 |
0 |
100% |
| gpaw/test/cli/test_symmetry.py |
10 |
0 |
0 |
100% |
| gpaw/test/conftest.py |
146 |
23 |
0 |
84% |
| gpaw/test/core/test_abs_square.py |
30 |
6 |
0 |
80% |
| gpaw/test/core/test_acf.py |
52 |
2 |
0 |
96% |
| gpaw/test/core/test_atom_arrays.py |
55 |
0 |
0 |
100% |
| gpaw/test/core/test_grid.py |
76 |
1 |
0 |
99% |
| gpaw/test/core/test_interpolate.py |
11 |
0 |
0 |
100% |
| gpaw/test/core/test_matrix_elements.py |
52 |
2 |
0 |
96% |
| gpaw/test/core/test_pw.py |
104 |
0 |
0 |
100% |
| gpaw/test/corehole/test_S2p.py |
18 |
0 |
0 |
100% |
| gpaw/test/corehole/test_h2o.py |
26 |
1 |
0 |
96% |
| gpaw/test/corehole/test_h2o_dks.py |
33 |
0 |
0 |
100% |
| gpaw/test/corehole/test_h2o_recursion.py |
25 |
0 |
0 |
100% |
| gpaw/test/corehole/test_li2.py |
26 |
0 |
0 |
100% |
| gpaw/test/corehole/test_sh2.py |
133 |
0 |
0 |
100% |
| gpaw/test/corehole/test_si.py |
42 |
1 |
0 |
98% |
| gpaw/test/corehole/test_xas_parallel.py |
81 |
61 |
0 |
25% |
| gpaw/test/crontab.py |
28 |
20 |
0 |
29% |
| gpaw/test/densities/test_ae.py |
22 |
0 |
0 |
100% |
| gpaw/test/directopt/test_break_instability_lcao.py |
20 |
0 |
0 |
100% |
| gpaw/test/directopt/test_constraints_directopt_lcao.py |
18 |
0 |
0 |
100% |
| gpaw/test/directopt/test_constraints_directopt_lcao_sic.py |
33 |
1 |
0 |
97% |
| gpaw/test/directopt/test_directmin_lcao.py |
48 |
0 |
0 |
100% |
| gpaw/test/directopt/test_directmin_pwfd.py |
38 |
2 |
0 |
95% |
| gpaw/test/directopt/test_generalized_davidson_lcao.py |
25 |
0 |
0 |
100% |
| gpaw/test/directopt/test_gmf_directopt_lcao.py |
13 |
0 |
0 |
100% |
| gpaw/test/directopt/test_grad_numerically_lcao.py |
28 |
0 |
0 |
100% |
| gpaw/test/directopt/test_grad_numerically_pw.py |
33 |
0 |
0 |
100% |
| gpaw/test/directopt/test_hess_numerically_lcao.py |
29 |
0 |
0 |
100% |
| gpaw/test/directopt/test_hess_numerically_pw.py |
20 |
0 |
0 |
100% |
| gpaw/test/directopt/test_mom_directopt_fd_hybrids.py |
41 |
8 |
0 |
80% |
| gpaw/test/directopt/test_mom_directopt_lcao.py |
34 |
0 |
0 |
100% |
| gpaw/test/directopt/test_mom_directopt_lcao_forces.py |
49 |
0 |
0 |
100% |
| gpaw/test/directopt/test_mom_directopt_lcao_spinpaired.py |
19 |
0 |
0 |
100% |
| gpaw/test/directopt/test_mom_directopt_pw.py |
68 |
11 |
0 |
84% |
| gpaw/test/directopt/test_mom_directopt_pw_hybrids.py |
44 |
10 |
0 |
77% |
| gpaw/test/directopt/test_orthonormalizations_lcao.py |
15 |
0 |
0 |
100% |
| gpaw/test/directopt/test_steepestdescent_lcao.py |
12 |
0 |
0 |
100% |
| gpaw/test/dos/test_pdos.py |
13 |
0 |
0 |
100% |
| gpaw/test/dscf/test_dscf_lcao.py |
19 |
0 |
0 |
100% |
| gpaw/test/eigen/test_blocked_rmm_diis.py |
22 |
0 |
0 |
100% |
| gpaw/test/eigen/test_cg.py |
21 |
0 |
0 |
100% |
| gpaw/test/eigen/test_cg2.py |
19 |
0 |
0 |
100% |
| gpaw/test/eigen/test_davidson.py |
28 |
4 |
0 |
86% |
| gpaw/test/eigen/test_keep_htpsit.py |
16 |
0 |
0 |
100% |
| gpaw/test/elph/conftest.py |
27 |
0 |
0 |
100% |
| gpaw/test/elph/test_displacements.py |
34 |
0 |
0 |
100% |
| gpaw/test/elph/test_gmatrix.py |
34 |
0 |
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