Coverage report:
96.63%
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Files
Functions
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coverage.py v7.6.4
, created at 2024-11-01 11:47 +0000
File
function
statements
missing
excluded
coverage
eminus/__init__.py
demo
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eminus/__init__.py
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eminus/atoms.py
Atoms.__init__
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eminus/atoms.py
Atoms.atom
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Atoms.atom
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eminus/atoms.py
Atoms.pos
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Atoms.pos
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eminus/atoms.py
Atoms.ecut
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Atoms.ecut
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eminus/atoms.py
Atoms.a
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Atoms.a
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eminus/atoms.py
Atoms.spin
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eminus/atoms.py
Atoms.charge
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eminus/atoms.py
Atoms.charge
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eminus/atoms.py
Atoms.unrestricted
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Atoms.unrestricted
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eminus/atoms.py
Atoms.center
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eminus/atoms.py
Atoms.center
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eminus/atoms.py
Atoms.verbose
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Atoms.verbose
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Atoms.f
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Atoms.s
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eminus/atoms.py
Atoms.Z
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eminus/atoms.py
Atoms.Z
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eminus/atoms.py
Atoms.Natoms
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eminus/atoms.py
Atoms.Ns
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Atoms.Omega
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eminus/atoms.py
Atoms.r
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eminus/atoms.py
Atoms.active
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eminus/atoms.py
Atoms.G
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eminus/atoms.py
Atoms.G2
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eminus/atoms.py
Atoms.G2c
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eminus/atoms.py
Atoms.Gk2
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Atoms.Gk2c
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eminus/atoms.py
Atoms.Sf
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eminus/atoms.py
Atoms.dV
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eminus/atoms.py
Atoms._atoms
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eminus/atoms.py
Atoms.build
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eminus/atoms.py
Atoms.recenter
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eminus/atoms.py
Atoms.set_k
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eminus/atoms.py
Atoms.clear
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eminus/atoms.py
Atoms._get_index_matrices
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eminus/atoms.py
Atoms._sample_unit_cell
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eminus/atoms.py
Atoms.__repr__
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eminus/atoms.py
(no function)
103
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eminus/band_minimizer.py
scf_step_occ
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eminus/band_minimizer.py
scf_step_unocc
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eminus/band_minimizer.py
get_grad_occ
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eminus/band_minimizer.py
get_grad_unocc
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eminus/band_minimizer.py
sd
12
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eminus/band_minimizer.py
pclm
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eminus/band_minimizer.py
lm
1
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eminus/band_minimizer.py
pccg
46
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eminus/band_minimizer.py
cg
1
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eminus/band_minimizer.py
auto
51
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eminus/band_minimizer.py
(no function)
26
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eminus/cell.py
Cell
27
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eminus/cell.py
(no function)
6
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eminus/config.py
ConfigClass.__init__
5
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eminus/config.py
ConfigClass.use_torch
7
1
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eminus/config.py
ConfigClass.use_torch
1
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eminus/config.py
ConfigClass.use_gpu
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eminus/config.py
ConfigClass.use_gpu
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eminus/config.py
ConfigClass.use_pylibxc
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eminus/config.py
ConfigClass.use_pylibxc
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eminus/config.py
ConfigClass.threads
9
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eminus/config.py
ConfigClass.threads
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eminus/config.py
ConfigClass.verbose
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ConfigClass.verbose
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eminus/config.py
ConfigClass.info
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eminus/config.py
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eminus/data.py
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eminus/dft.py
get_phi
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eminus/dft.py
orth
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eminus/dft.py
orth_unocc
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eminus/dft.py
get_n_total
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eminus/dft.py
get_n_spin
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eminus/dft.py
get_n_single
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eminus/dft.py
get_grad
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eminus/dft.py
H
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eminus/dft.py
H_precompute
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eminus/dft.py
Q
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eminus/dft.py
get_psi
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eminus/dft.py
get_epsilon
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eminus/dft.py
get_epsilon_unocc
12
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eminus/dft.py
guess_random
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eminus/dft.py
guess_pseudo
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eminus/dft.py
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eminus/domains.py
domain_cuboid
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eminus/domains.py
domain_isovalue
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eminus/domains.py
domain_sphere
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eminus/domains.py
truncate
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eminus/domains.py
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eminus/energies.py
Energy.Etot
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eminus/energies.py
Energy.extrapolate
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eminus/energies.py
Energy.__repr__
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eminus/energies.py
get_E
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eminus/energies.py
get_Ekin
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eminus/energies.py
get_Ecoul
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eminus/energies.py
get_Exc
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eminus/energies.py
get_Eloc
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eminus/energies.py
get_Enonloc
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eminus/energies.py
get_Eewald
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eminus/energies.py
get_Eewald.get_index_vectors
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eminus/energies.py
get_Esic
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eminus/energies.py
get_Edisp
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eminus/energies.py
get_Eband
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eminus/energies.py
get_Eentropy
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eminus/energies.py
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eminus/gga.py
get_grad_field
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eminus/gga.py
gradient_correction
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eminus/gga.py
get_tau
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eminus/gga.py
calc_Vtau
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eminus/gga.py
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eminus/gth.py
GTH.__init__
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eminus/gth.py
GTH.__getitem__
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eminus/gth.py
GTH.__repr__
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eminus/gth.py
init_gth_loc
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eminus/gth.py
init_gth_nonloc
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eminus/gth.py
calc_Vnonloc
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eminus/gth.py
eval_proj_G
27
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eminus/gth.py
(no function)
11
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eminus/io/__init__.py
read
15
4
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eminus/io/__init__.py
write
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eminus/io/__init__.py
(no function)
10
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eminus/io/cube.py
read_cube
29
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eminus/io/cube.py
write_cube
25
3
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eminus/io/cube.py
(no function)
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eminus/io/gth.py
read_gth
54
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eminus/io/gth.py
mock_gth
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eminus/io/gth.py
(no function)
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eminus/io/json.py
_custom_object_hook
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eminus/io/json.py
_custom_object_hook.set_attrs
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eminus/io/json.py
read_json
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eminus/io/json.py
_CustomEncoder.default
10
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eminus/io/json.py
write_json
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eminus/io/json.py
(no function)
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eminus/io/pdb.py
write_pdb
19
1
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94.74%
eminus/io/pdb.py
create_pdb_str
36
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eminus/io/pdb.py
(no function)
7
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eminus/io/poscar.py
read_poscar
30
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93.33%
eminus/io/poscar.py
write_poscar
35
1
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97.14%
eminus/io/poscar.py
(no function)
7
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eminus/io/traj.py
read_traj
20
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eminus/io/traj.py
write_traj
6
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eminus/io/traj.py
(no function)
6
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eminus/io/xyz.py
read_xyz
16
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eminus/io/xyz.py
write_xyz
22
1
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95.45%
eminus/io/xyz.py
(no function)
7
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0
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eminus/kpoints.py
KPoints.__init__
12
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0
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eminus/kpoints.py
KPoints.kmesh
1
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eminus/kpoints.py
KPoints.kmesh
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KPoints.wk
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KPoints.wk
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KPoints.k
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eminus/kpoints.py
KPoints.k
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eminus/kpoints.py
KPoints.Nk
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eminus/kpoints.py
KPoints.Nk
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eminus/kpoints.py
KPoints.kshift
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eminus/kpoints.py
KPoints.kshift
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eminus/kpoints.py
KPoints.gamma_centered
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eminus/kpoints.py
KPoints.gamma_centered
3
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eminus/kpoints.py
KPoints.path
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KPoints.path
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eminus/kpoints.py
KPoints.k_scaled
1
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eminus/kpoints.py
KPoints.build
13
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eminus/kpoints.py
KPoints._assert_gamma_only
3
2
0
33.33%
eminus/kpoints.py
KPoints.__repr__
1
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eminus/kpoints.py
kpoint_convert
2
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eminus/kpoints.py
monkhorst_pack
2
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eminus/kpoints.py
gamma_centered
2
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eminus/kpoints.py
bandpath
32
3
0
90.62%
eminus/kpoints.py
kpoints2axis
22
0
0
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eminus/kpoints.py
get_brillouin_zone
9
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0
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eminus/kpoints.py
(no function)
49
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eminus/localizer.py
eval_psi
3
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eminus/localizer.py
get_R
7
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eminus/localizer.py
get_FO
9
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eminus/localizer.py
get_S
5
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eminus/localizer.py
get_FLO
8
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eminus/localizer.py
get_scdm
3
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eminus/localizer.py
wannier_cost
6
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eminus/localizer.py
wannier_center
5
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eminus/localizer.py
second_moment
5
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eminus/localizer.py
wannier_supercell_matrices
4
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eminus/localizer.py
wannier_supercell_cost
4
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eminus/localizer.py
wannier_supercell_grad
9
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eminus/localizer.py
get_wannier
28
0
0
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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
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0
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eminus/logger.py
CustomFormatter.format
4
0
0
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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
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eminus/occupations.py
Occupations.bands
1
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0
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eminus/occupations.py
Occupations.bands
2
0
0
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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
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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
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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
5
0
89.36%
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/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)
31
0
0
100.00%
Total
3828
129
40
96.63%
No items found using the specified filter.