| eminus/__init__.py |
demo |
3 |
0 |
0 |
100.00% |
| eminus/__init__.py |
(no function) |
9 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.__init__ |
14 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.atom |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.atom |
10 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.pos |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.pos |
5 |
2 |
0 |
60.00% |
| eminus/atoms.py |
Atoms.ecut |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.ecut |
5 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.a |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.a |
9 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.spin |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.spin |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.charge |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.charge |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.unrestricted |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.unrestricted |
3 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.center |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.center |
15 |
1 |
0 |
93.33% |
| eminus/atoms.py |
Atoms.verbose |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.verbose |
4 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.f |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.f |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.s |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.s |
5 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Z |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Z |
11 |
2 |
0 |
81.82% |
| eminus/atoms.py |
Atoms.Natoms |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Ns |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Omega |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.r |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.active |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.G |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.G2 |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.G2c |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Gk2 |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Gk2c |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.Sf |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.dV |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms._atoms |
1 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.build |
6 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.recenter |
8 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.set_k |
10 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.clear |
8 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms._get_index_matrices |
3 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms._sample_unit_cell |
12 |
0 |
0 |
100.00% |
| eminus/atoms.py |
Atoms.__repr__ |
4 |
0 |
0 |
100.00% |
| eminus/atoms.py |
(no function) |
103 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
scf_step_occ |
3 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
scf_step_unocc |
3 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
get_grad_occ |
9 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
get_grad_unocc |
13 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
sd |
12 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
pclm |
25 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
lm |
1 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
pccg |
46 |
1 |
0 |
97.83% |
| eminus/band_minimizer.py |
cg |
1 |
0 |
0 |
100.00% |
| eminus/band_minimizer.py |
auto |
51 |
1 |
0 |
98.04% |
| eminus/band_minimizer.py |
(no function) |
26 |
0 |
0 |
100.00% |
| eminus/cell.py |
Cell |
27 |
0 |
0 |
100.00% |
| eminus/cell.py |
(no function) |
6 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.__init__ |
5 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.use_torch |
7 |
1 |
0 |
85.71% |
| eminus/config.py |
ConfigClass.use_torch |
1 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.use_gpu |
4 |
2 |
0 |
50.00% |
| eminus/config.py |
ConfigClass.use_gpu |
1 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.use_pylibxc |
7 |
1 |
0 |
85.71% |
| eminus/config.py |
ConfigClass.use_pylibxc |
1 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.threads |
9 |
2 |
0 |
77.78% |
| eminus/config.py |
ConfigClass.threads |
7 |
2 |
0 |
71.43% |
| eminus/config.py |
ConfigClass.verbose |
1 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.verbose |
1 |
0 |
0 |
100.00% |
| eminus/config.py |
ConfigClass.info |
15 |
5 |
0 |
66.67% |
| eminus/config.py |
(no function) |
30 |
0 |
0 |
100.00% |
| eminus/data.py |
(no function) |
7 |
0 |
0 |
100.00% |
| eminus/dft.py |
get_phi |
1 |
0 |
0 |
100.00% |
| eminus/dft.py |
orth |
1 |
0 |
0 |
100.00% |
| eminus/dft.py |
orth_unocc |
7 |
0 |
0 |
100.00% |
| eminus/dft.py |
get_n_total |
8 |
0 |
0 |
100.00% |
| eminus/dft.py |
get_n_spin |
5 |
0 |
0 |
100.00% |
| eminus/dft.py |
get_n_single |
5 |
0 |
0 |
100.00% |
| eminus/dft.py |
get_grad |
11 |
0 |
0 |
100.00% |
| eminus/dft.py |
H |
11 |
0 |
0 |
100.00% |
| eminus/dft.py |
H_precompute |
13 |
0 |
0 |
100.00% |
| eminus/dft.py |
Q |
6 |
0 |
0 |
100.00% |
| eminus/dft.py |
get_psi |
12 |
2 |
0 |
83.33% |
| eminus/dft.py |
get_epsilon |
11 |
2 |
0 |
81.82% |
| eminus/dft.py |
get_epsilon_unocc |
12 |
2 |
0 |
83.33% |
| eminus/dft.py |
guess_random |
12 |
0 |
0 |
100.00% |
| eminus/dft.py |
guess_pseudo |
11 |
2 |
0 |
81.82% |
| eminus/dft.py |
(no function) |
28 |
0 |
0 |
100.00% |
| eminus/domains.py |
domain_cuboid |
18 |
0 |
0 |
100.00% |
| eminus/domains.py |
domain_isovalue |
4 |
2 |
0 |
50.00% |
| eminus/domains.py |
domain_sphere |
11 |
0 |
0 |
100.00% |
| eminus/domains.py |
truncate |
3 |
0 |
0 |
100.00% |
| eminus/domains.py |
(no function) |
9 |
0 |
0 |
100.00% |
| eminus/energies.py |
Energy.Etot |
1 |
0 |
0 |
100.00% |
| eminus/energies.py |
Energy.extrapolate |
1 |
0 |
0 |
100.00% |
| eminus/energies.py |
Energy.__repr__ |
6 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_E |
6 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Ekin |
4 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Ecoul |
3 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Exc |
4 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Eloc |
1 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Enonloc |
19 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Eewald |
29 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Eewald.get_index_vectors |
5 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Esic |
29 |
2 |
0 |
93.10% |
| eminus/energies.py |
get_Edisp |
5 |
5 |
0 |
0.00% |
| eminus/energies.py |
get_Eband |
6 |
0 |
0 |
100.00% |
| eminus/energies.py |
get_Eentropy |
9 |
0 |
0 |
100.00% |
| eminus/energies.py |
(no function) |
40 |
0 |
0 |
100.00% |
| eminus/gga.py |
get_grad_field |
8 |
0 |
0 |
100.00% |
| eminus/gga.py |
gradient_correction |
9 |
0 |
0 |
100.00% |
| eminus/gga.py |
get_tau |
5 |
0 |
0 |
100.00% |
| eminus/gga.py |
calc_Vtau |
14 |
0 |
0 |
100.00% |
| eminus/gga.py |
(no function) |
7 |
0 |
0 |
100.00% |
| eminus/gth.py |
GTH.__init__ |
11 |
0 |
0 |
100.00% |
| eminus/gth.py |
GTH.__getitem__ |
1 |
0 |
0 |
100.00% |
| eminus/gth.py |
GTH.__repr__ |
1 |
0 |
0 |
100.00% |
| eminus/gth.py |
init_gth_loc |
24 |
0 |
0 |
100.00% |
| eminus/gth.py |
init_gth_nonloc |
26 |
0 |
0 |
100.00% |
| eminus/gth.py |
calc_Vnonloc |
16 |
0 |
0 |
100.00% |
| eminus/gth.py |
eval_proj_G |
27 |
2 |
0 |
92.59% |
| eminus/gth.py |
(no function) |
11 |
0 |
0 |
100.00% |
| eminus/io/__init__.py |
read |
15 |
4 |
0 |
73.33% |
| eminus/io/__init__.py |
write |
17 |
4 |
0 |
76.47% |
| eminus/io/__init__.py |
(no function) |
10 |
0 |
0 |
100.00% |
| eminus/io/cube.py |
read_cube |
29 |
0 |
0 |
100.00% |
| eminus/io/cube.py |
write_cube |
25 |
3 |
0 |
88.00% |
| eminus/io/cube.py |
(no function) |
8 |
0 |
0 |
100.00% |
| eminus/io/gth.py |
read_gth |
54 |
4 |
0 |
92.59% |
| eminus/io/gth.py |
mock_gth |
1 |
0 |
0 |
100.00% |
| eminus/io/gth.py |
(no function) |
6 |
0 |
0 |
100.00% |
| eminus/io/json.py |
_custom_object_hook |
27 |
0 |
0 |
100.00% |
| eminus/io/json.py |
_custom_object_hook.set_attrs |
5 |
0 |
0 |
100.00% |
| eminus/io/json.py |
read_json |
4 |
0 |
0 |
100.00% |
| eminus/io/json.py |
write_json |
7 |
0 |
0 |
100.00% |
| eminus/io/json.py |
write_json._CustomEncoder.default |
9 |
1 |
0 |
88.89% |
| eminus/io/json.py |
(no function) |
7 |
0 |
0 |
100.00% |
| eminus/io/pdb.py |
write_pdb |
19 |
1 |
0 |
94.74% |
| eminus/io/pdb.py |
create_pdb_str |
36 |
0 |
0 |
100.00% |
| eminus/io/pdb.py |
(no function) |
7 |
0 |
0 |
100.00% |
| eminus/io/poscar.py |
read_poscar |
30 |
2 |
0 |
93.33% |
| eminus/io/poscar.py |
write_poscar |
35 |
1 |
0 |
97.14% |
| eminus/io/poscar.py |
(no function) |
7 |
0 |
0 |
100.00% |
| eminus/io/traj.py |
read_traj |
20 |
0 |
0 |
100.00% |
| eminus/io/traj.py |
write_traj |
6 |
0 |
0 |
100.00% |
| eminus/io/traj.py |
(no function) |
6 |
0 |
0 |
100.00% |
| eminus/io/xyz.py |
read_xyz |
16 |
0 |
0 |
100.00% |
| eminus/io/xyz.py |
write_xyz |
22 |
1 |
0 |
95.45% |
| eminus/io/xyz.py |
(no function) |
7 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.__init__ |
12 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.kmesh |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.kmesh |
7 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.wk |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.wk |
3 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.k |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.k |
2 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.Nk |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.Nk |
2 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.kshift |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.kshift |
2 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.gamma_centered |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.gamma_centered |
3 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.path |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.path |
5 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.k_scaled |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints.build |
13 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
KPoints._assert_gamma_only |
3 |
2 |
0 |
33.33% |
| eminus/kpoints.py |
KPoints.__repr__ |
1 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
kpoint_convert |
2 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
monkhorst_pack |
2 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
gamma_centered |
2 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
bandpath |
32 |
3 |
0 |
90.62% |
| eminus/kpoints.py |
kpoints2axis |
22 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
get_brillouin_zone |
9 |
0 |
0 |
100.00% |
| eminus/kpoints.py |
(no function) |
49 |
0 |
0 |
100.00% |
| eminus/localizer.py |
eval_psi |
3 |
0 |
0 |
100.00% |
| eminus/localizer.py |
get_R |
7 |
0 |
0 |
100.00% |
| eminus/localizer.py |
get_FO |
9 |
0 |
0 |
100.00% |
| eminus/localizer.py |
get_S |
5 |
0 |
0 |
100.00% |
| eminus/localizer.py |
get_FLO |
8 |
0 |
0 |
100.00% |
| eminus/localizer.py |
get_scdm |
3 |
0 |
0 |
100.00% |
| eminus/localizer.py |
wannier_cost |
6 |
0 |
0 |
100.00% |
| eminus/localizer.py |
wannier_center |
5 |
0 |
0 |
100.00% |
| eminus/localizer.py |
second_moment |
5 |
0 |
0 |
100.00% |
| eminus/localizer.py |
wannier_supercell_matrices |
4 |
0 |
0 |
100.00% |
| eminus/localizer.py |
wannier_supercell_cost |
4 |
0 |
0 |
100.00% |
| eminus/localizer.py |
wannier_supercell_grad |
9 |
0 |
0 |
100.00% |
| eminus/localizer.py |
get_wannier |
28 |
0 |
0 |
100.00% |
| eminus/localizer.py |
(no function) |
34 |
0 |
0 |
100.00% |
| eminus/logger.py |
CustomLogger.__init__ |
1 |
0 |
0 |
100.00% |
| eminus/logger.py |
CustomLogger.verbose |
1 |
0 |
0 |
100.00% |
| eminus/logger.py |
CustomLogger.verbose |
2 |
0 |
0 |
100.00% |
| eminus/logger.py |
CustomFormatter.format |
4 |
0 |
0 |
100.00% |
| eminus/logger.py |
create_logger |
3 |
0 |
0 |
100.00% |
| eminus/logger.py |
get_level |
11 |
2 |
0 |
81.82% |
| eminus/logger.py |
name |
2 |
0 |
0 |
100.00% |
| eminus/logger.py |
name.decorator |
2 |
0 |
0 |
100.00% |
| eminus/logger.py |
(no function) |
20 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
scf_step |
6 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
check_convergence |
13 |
1 |
0 |
92.31% |
| eminus/minimizer.py |
print_scf_step |
29 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
linmin_test |
1 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
cg_test |
4 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
cg_method |
15 |
2 |
0 |
86.67% |
| eminus/minimizer.py |
sd |
12 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
pclm |
30 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
lm |
1 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
pccg |
55 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
cg |
1 |
0 |
0 |
100.00% |
| eminus/minimizer.py |
auto |
56 |
1 |
0 |
98.21% |
| eminus/minimizer.py |
(no function) |
26 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nelec |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nelec |
3 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nspin |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nspin |
10 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.spin |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.spin |
9 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.charge |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.charge |
5 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.f |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.f |
4 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nk |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nk |
2 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.wk |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.wk |
3 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.bands |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.bands |
2 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.smearing |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.smearing |
6 |
2 |
0 |
66.67% |
| eminus/occupations.py |
Occupations.magnetization |
6 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.magnetization |
5 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.multiplicity |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nstate |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.Nempty |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.F |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.fill |
7 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations._update_from_fillings |
18 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations._integer_fillings |
28 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations._fractional_fillings |
33 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.__repr__ |
1 |
0 |
0 |
100.00% |
| eminus/occupations.py |
Occupations.smear |
6 |
2 |
0 |
66.67% |
| eminus/occupations.py |
(no function) |
72 |
0 |
0 |
100.00% |
| eminus/operators.py |
O |
1 |
0 |
0 |
100.00% |
| eminus/operators.py |
L |
4 |
0 |
0 |
100.00% |
| eminus/operators.py |
Linv |
8 |
0 |
0 |
100.00% |
| eminus/operators.py |
I |
13 |
0 |
0 |
100.00% |
| eminus/operators.py |
J |
10 |
0 |
0 |
100.00% |
| eminus/operators.py |
Idag |
3 |
0 |
0 |
100.00% |
| eminus/operators.py |
Jdag |
3 |
0 |
0 |
100.00% |
| eminus/operators.py |
K |
1 |
0 |
0 |
100.00% |
| eminus/operators.py |
T |
20 |
1 |
0 |
95.00% |
| eminus/operators.py |
(no function) |
30 |
0 |
0 |
100.00% |
| eminus/orbitals.py |
KSO |
5 |
0 |
0 |
100.00% |
| eminus/orbitals.py |
FO |
13 |
0 |
0 |
100.00% |
| eminus/orbitals.py |
FLO |
14 |
0 |
0 |
100.00% |
| eminus/orbitals.py |
WO |
8 |
0 |
0 |
100.00% |
| eminus/orbitals.py |
SCDM |
6 |
0 |
0 |
100.00% |
| eminus/orbitals.py |
cube_writer |
14 |
1 |
0 |
92.86% |
| eminus/orbitals.py |
(no function) |
11 |
0 |
0 |
100.00% |
| eminus/potentials.py |
harmonic |
5 |
0 |
0 |
100.00% |
| eminus/potentials.py |
coulomb |
7 |
0 |
0 |
100.00% |
| eminus/potentials.py |
ge |
15 |
0 |
0 |
100.00% |
| eminus/potentials.py |
init_pot |
6 |
3 |
0 |
50.00% |
| eminus/potentials.py |
(no function) |
9 |
0 |
0 |
100.00% |
| eminus/psp/__init__.py |
(no function) |
0 |
0 |
0 |
100.00% |
| eminus/psp/pade/__init__.py |
(no function) |
0 |
0 |
20 |
100.00% |
| eminus/psp/pbe/__init__.py |
(no function) |
0 |
0 |
20 |
100.00% |
| eminus/scf.py |
SCF.__init__ |
19 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.atoms |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.atoms |
3 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.xc |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.xc |
4 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.xc_params |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.xc_params |
5 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.pot |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.pot |
12 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.guess |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.guess |
10 |
2 |
0 |
80.00% |
| eminus/scf.py |
SCF.opt |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.opt |
6 |
2 |
0 |
66.67% |
| eminus/scf.py |
SCF.verbose |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.verbose |
4 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.kpts |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.psp |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.symmetric |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.xc_type |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.xc_params_defaults |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.run |
47 |
3 |
0 |
93.62% |
| eminus/scf.py |
SCF.converge_bands |
38 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.converge_empty_bands |
35 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.recenter |
18 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.clear |
15 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF._precompute |
12 |
0 |
0 |
100.00% |
| eminus/scf.py |
SCF.__repr__ |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
RSCF.atoms |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
RSCF.atoms |
5 |
0 |
0 |
100.00% |
| eminus/scf.py |
USCF.atoms |
1 |
0 |
0 |
100.00% |
| eminus/scf.py |
USCF.atoms |
5 |
0 |
0 |
100.00% |
| eminus/scf.py |
(no function) |
77 |
0 |
0 |
100.00% |
| eminus/tools.py |
cutoff2gridspacing |
1 |
0 |
0 |
100.00% |
| eminus/tools.py |
gridspacing2cutoff |
1 |
0 |
0 |
100.00% |
| eminus/tools.py |
center_of_mass |
3 |
0 |
0 |
100.00% |
| eminus/tools.py |
orbital_center |
10 |
0 |
0 |
100.00% |
| eminus/tools.py |
inertia_tensor |
10 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_dipole |
12 |
2 |
0 |
83.33% |
| eminus/tools.py |
get_ip |
4 |
0 |
0 |
100.00% |
| eminus/tools.py |
check_ortho |
15 |
2 |
0 |
86.67% |
| eminus/tools.py |
check_norm |
11 |
0 |
0 |
100.00% |
| eminus/tools.py |
check_orthonorm |
5 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_isovalue |
4 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_isovalue.deviation |
2 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_tautf |
5 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_tauw |
9 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_elf |
4 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_reduced_gradient |
10 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_spin_squared |
8 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_multiplicity |
3 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_magnetization |
3 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_bandgap |
6 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_Efermi |
16 |
1 |
0 |
93.75% |
| eminus/tools.py |
get_Efermi.electron_root |
4 |
0 |
0 |
100.00% |
| eminus/tools.py |
fermi_distribution |
3 |
0 |
0 |
100.00% |
| eminus/tools.py |
electronic_entropy |
4 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_dos |
9 |
0 |
0 |
100.00% |
| eminus/tools.py |
get_dos.delta |
1 |
0 |
0 |
100.00% |
| eminus/tools.py |
(no function) |
34 |
0 |
0 |
100.00% |
| eminus/units.py |
ha2ev |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ev2ha |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ha2kcalmol |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
kcalmol2ha |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ha2ry |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ry2ha |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ha2kelvin |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
kelvin2ha |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ang2bohr |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
bohr2ang |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
ebohr2d |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
d2ebohr |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
rad2deg |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
deg2rad |
1 |
0 |
0 |
100.00% |
| eminus/units.py |
(no function) |
20 |
0 |
0 |
100.00% |
| eminus/utils.py |
BaseObject.view |
1 |
1 |
0 |
0.00% |
| eminus/utils.py |
BaseObject.write |
3 |
0 |
0 |
100.00% |
| eminus/utils.py |
dotprod |
5 |
0 |
0 |
100.00% |
| eminus/utils.py |
Ylm_real |
47 |
2 |
0 |
95.74% |
| eminus/utils.py |
handle_spin |
3 |
0 |
0 |
100.00% |
| eminus/utils.py |
handle_spin.decorator |
3 |
0 |
0 |
100.00% |
| eminus/utils.py |
handle_k |
5 |
0 |
0 |
100.00% |
| eminus/utils.py |
handle_k.decorator |
14 |
0 |
0 |
100.00% |
| eminus/utils.py |
handle_torch |
3 |
0 |
0 |
100.00% |
| eminus/utils.py |
handle_torch.decorator |
4 |
2 |
0 |
50.00% |
| eminus/utils.py |
pseudo_uniform |
10 |
0 |
0 |
100.00% |
| eminus/utils.py |
add_maybe_none |
7 |
0 |
0 |
100.00% |
| eminus/utils.py |
molecule2list |
7 |
0 |
0 |
100.00% |
| eminus/utils.py |
atom2charge |
7 |
0 |
0 |
100.00% |
| eminus/utils.py |
vector_angle |
4 |
0 |
0 |
100.00% |
| eminus/utils.py |
get_lattice |
3 |
0 |
0 |
100.00% |
| eminus/utils.py |
(no function) |
22 |
0 |
0 |
100.00% |
| eminus/version.py |
info |
17 |
3 |
0 |
82.35% |
| eminus/version.py |
(no function) |
6 |
0 |
0 |
100.00% |
| eminus/xc/__init__.py |
(no function) |
2 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_chachiyo.py |
gga_c_chachiyo |
18 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_chachiyo.py |
gga_c_chachiyo_spin |
34 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_chachiyo.py |
(no function) |
5 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_pbe.py |
gga_c_pbe |
23 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_pbe.py |
gga_c_pbe_spin |
39 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_pbe.py |
(no function) |
5 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_pbe_sol.py |
gga_c_pbe_sol |
1 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_pbe_sol.py |
gga_c_pbe_sol_spin |
1 |
0 |
0 |
100.00% |
| eminus/xc/gga_c_pbe_sol.py |
(no function) |
3 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_chachiyo.py |
gga_x_chachiyo |
12 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_chachiyo.py |
gga_x_chachiyo_spin |
6 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_chachiyo.py |
(no function) |
5 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe.py |
gga_x_pbe |
3 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe.py |
gga_x_pbe_spin |
8 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe.py |
pbe_x_base |
16 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe.py |
(no function) |
6 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe_sol.py |
gga_x_pbe_sol |
1 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe_sol.py |
gga_x_pbe_sol_spin |
1 |
0 |
0 |
100.00% |
| eminus/xc/gga_x_pbe_sol.py |
(no function) |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo.py |
lda_c_chachiyo |
8 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo.py |
chachiyo_scaling |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo.py |
lda_c_chachiyo_spin |
21 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo.py |
(no function) |
4 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo_mod.py |
lda_c_chachiyo_mod |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo_mod.py |
chachiyo_scaling_mod |
4 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo_mod.py |
lda_c_chachiyo_mod_spin |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_chachiyo_mod.py |
(no function) |
4 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_pw.py |
lda_c_pw |
10 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_pw.py |
lda_c_pw_spin |
20 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_pw.py |
(no function) |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_pw_mod.py |
lda_c_pw_mod |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_pw_mod.py |
lda_c_pw_mod_spin |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_pw_mod.py |
(no function) |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_vwn.py |
lda_c_vwn |
12 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_vwn.py |
lda_c_vwn_spin |
19 |
0 |
0 |
100.00% |
| eminus/xc/lda_c_vwn.py |
(no function) |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_x.py |
lda_x |
5 |
0 |
0 |
100.00% |
| eminus/xc/lda_x.py |
lda_x_spin |
9 |
0 |
0 |
100.00% |
| eminus/xc/lda_x.py |
(no function) |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
lda_xc_gdsmfb |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
lda_xc_gdsmfb_spin |
39 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.b5 |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.a |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.dadtheta |
6 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.b |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.dbdtheta |
6 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.c |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.dcdtheta |
7 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.d |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.dddtheta |
6 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.e |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
Coefficients.dedtheta |
6 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_pade |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_dpade |
5 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_theta |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dthetadn_up |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_theta0 |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dtheta0dtheta |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dtheta0dzeta |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_theta1 |
2 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dtheta1dtheta0 |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_fxc_zeta |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dfxc_zetadrs |
5 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dfxc_zetadtheta |
5 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_phi |
2 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dphidrs |
8 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dphidtheta |
9 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dphidzeta |
4 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_alpha |
3 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dalphadrs |
5 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dalphadtheta |
4 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_h |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dhdrs |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_lambda |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dlambdadrs |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
_get_dlambdadtheta |
1 |
0 |
0 |
100.00% |
| eminus/xc/lda_xc_gdsmfb.py |
(no function) |
104 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
get_xc |
16 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
get_xc.handle_functional |
19 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
get_exc |
2 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
get_vxc |
2 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
parse_functionals |
20 |
3 |
0 |
85.00% |
| eminus/xc/utils.py |
parse_xc_type |
25 |
2 |
0 |
92.00% |
| eminus/xc/utils.py |
parse_xc_libxc |
10 |
8 |
0 |
20.00% |
| eminus/xc/utils.py |
parse_xc_pyscf |
13 |
3 |
0 |
76.92% |
| eminus/xc/utils.py |
get_xc_defaults |
27 |
11 |
0 |
59.26% |
| eminus/xc/utils.py |
get_zeta |
3 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
mock_xc |
2 |
0 |
0 |
100.00% |
| eminus/xc/utils.py |
(no function) |
32 |
0 |
0 |
100.00% |