def test_nickel_ebands_spin(self):
"""Testing Nickel electron bands with nsppol == 2"""
ref_nelect = 18
ni_ebands_kmesh = ElectronBands.from_file(abidata.ref_file("ni_666k_GSR.nc"))
assert ElectronBands.as_ebands(ni_ebands_kmesh) is ni_ebands_kmesh
with self.assertRaises(TypeError):
ElectronBands.as_ebands(1)
repr(ni_ebands_kmesh); str(ni_ebands_kmesh)
assert ni_ebands_kmesh.nsppol == 2 and ni_ebands_kmesh.nspinor == 1 and ni_ebands_kmesh.nspden == 2
assert ni_ebands_kmesh.nelect == ref_nelect
assert ni_ebands_kmesh.kpoints.is_ibz and ni_ebands_kmesh.has_bzmesh and not ni_ebands_kmesh.has_bzpath
assert ni_ebands_kmesh.has_timrev
assert ni_ebands_kmesh.has_metallic_scheme
smearing = ni_ebands_kmesh.smearing
assert smearing.has_metallic_scheme
assert smearing.occopt == 7
self.assert_almost_equal(smearing.tsmear_ev.to("Ha"), 0.0075)
assert smearing.scheme == "gaussian"
assert not ni_ebands_kmesh.get_gaps_string()
#ni_ebands_kmesh.copy()
#ni_ebands_kmesh.deepcopy()
ni_edos = ni_ebands_kmesh.get_edos()
repr(ni_edos); str(ni_edos)
assert ni_edos.to_string(verbose=2)
# Get ElectronDosPlotter with nsppol == 2 and test matplotlib methods.
edos_plotter = ni_ebands_kmesh.compare_gauss_edos(widths=[0.2, 0.4], step=0.2)
assert len(edos_plotter) == 2
if self.has_matplotlib():
# Combiplot.
assert edos_plotter.combiplot(title="default values", show=False)
assert edos_plotter.combiplot(what_list=("dos", "idos"), spin_mode="resolved", show=False)
assert edos_plotter.combiplot(e0=0, what_list="dos", spin_mode="automatic", fontsize=12, show=False)
# Gridplot
assert edos_plotter.gridplot(title="default values", show=False)
assert edos_plotter.gridplot(what="idos", spin_mode="resolved", xlims=(-10, 10), show=False)
assert edos_plotter.gridplot(e0=0, what="dos", spin_mode="resolved", fontsize=12, show=False)
ni_ebands_kpath = ElectronBands.from_file(abidata.ref_file("ni_kpath_GSR.nc"))
assert not ni_ebands_kpath.has_linewidths
ni_ebands_kpath.linewidths = np.ones(ni_ebands_kpath.shape)
assert ni_ebands_kpath.has_linewidths
repr(ni_ebands_kpath); str(ni_ebands_kpath)
assert ni_ebands_kpath.nsppol == 2 and ni_ebands_kpath.nspinor == 1 and ni_ebands_kpath.nspden == 2
assert ni_ebands_kpath.nelect == ref_nelect
assert ni_ebands_kpath.kpoints.is_path and not ni_ebands_kpath.has_bzmesh and ni_ebands_kpath.has_bzpath
assert ni_ebands_kpath.has_timrev
assert ni_ebands_kpath.fermie == ni_ebands_kmesh.fermie
# Serialization
self.serialize_with_pickle(ni_ebands_kpath, test_eq=False)
self.assertMSONable(ni_ebands_kpath, test_if_subclass=False)
assert len(ni_ebands_kpath.to_json())
od = ni_ebands_kmesh.get_dict4pandas(with_spglib=False)
assert od["nsppol"] == 2 and od["nspinor"] == 1 and od["nspden"] == 2
df = ni_ebands_kpath.get_dataframe()
ni_ebands_kpath.to_xmgrace(self.get_tmpname(text=True))
ni_ebands_kpath.to_xmgrace(sys.stdout)
# BXSF cannot be produced because.
#ngkpt 6 6 6
#nshiftk 4
#shiftk 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
with self.assertRaises(ValueError):
ni_ebands_kmesh.to_bxsf(self.get_tmpname(text=True))
# Interpolation
r = ni_ebands_kmesh.interpolate(lpratio=10, kmesh=[8, 8, 8], verbose=1)
assert r.ebands_kpath is not None
assert r.ebands_kpath.kpoints.is_path
assert not r.ebands_kpath.kpoints.is_ibz
mpdivs, shifts = r.ebands_kpath.kpoints.mpdivs_shifts
assert mpdivs is None and shifts is None
assert r.ebands_kmesh is not None
assert r.ebands_kmesh.kpoints.is_ibz
assert not r.ebands_kmesh.kpoints.is_path
assert r.ebands_kmesh.kpoints.ksampling is not None
assert r.ebands_kmesh.kpoints.is_mpmesh
mpdivs, shifts = r.ebands_kmesh.kpoints.mpdivs_shifts
self.assert_equal(mpdivs, [8, 8, 8])
self.assert_equal(shifts.flatten(), [0, 0, 0])
# Test __add__ and __radd__ (should return ElectronBandsPlotter)
p = ni_ebands_kmesh + r.ebands_kmesh + r.ebands_kpath
assert hasattr(p, "combiplot")
# Test plot methods
if self.has_matplotlib():
elims = [-10, 2]
assert ni_ebands_kmesh.plot(show=False)
assert ni_ebands_kmesh.plot_bz(show=False)
assert ni_ebands_kpath.plot(ylims=elims, with_gaps=True, show=False)
assert ni_ebands_kpath.plot_with_edos(ni_edos, ylims=elims, show=False)
assert ni_ebands_kpath.plot_bz(show=False)
assert ni_ebands_kpath.plot_transitions(4.4, qpt=(0, 0, 0), atol_ev=0.1, atol_kdiff=1e-4, show=False)
assert ni_ebands_kpath.plot_transitions(4.4, qpt=(0.03, 0, 0), atol_ev=0.5, atol_kdiff=0.2, show=False)
assert ni_ebands_kpath.plot_scatter3d(spin=0, band=8, show=False)
assert ni_edos.plot(xlims=elims, show=False)
assert ni_edos.plot_dos_idos(xlims=elims, show=False)
assert ni_edos.plot_up_minus_down(xlims=elims, show=False)
# Test linewidths
assert ni_ebands_kmesh.plot_lws_vs_e0(show=False) is None
assert ni_ebands_kpath.plot_lws_vs_e0(show=False)
# TODO Generaliza jdos to metals.
#vrange, crange = range(0, 4), range(4, 5)
#assert ni_ebands_kmesh.plot_ejdosvc(vrange, crange, cumulative=False, show=False)
#assert ni_ebands_kmesh.plot_ejdosvc(vrange, crange, cumulative=True, show=False)
if self.has_seaborn():
assert ni_ebands_kmesh.boxplot(brange=[5, 10], show=False,
title="Boxplot for up and down spin and 10 > band >= 5")
# Test Abipy --> Pymatgen converter.
pmg_bands_kpath = ni_ebands_kpath.to_pymatgen()
assert hasattr(pmg_bands_kpath, "get_branch") # Should be BandStructureSymmLine
assert pmg_bands_kpath.efermi == ni_ebands_kpath.fermie
assert pmg_bands_kpath.is_spin_polarized
assert pmg_bands_kpath.is_metal()
# Test Pymatgen --> Abipy converter.
same_ekpath = ElectronBands.from_pymatgen(pmg_bands_kpath, ni_ebands_kpath.nelect)
repr(same_ekpath); str(same_ekpath)
self.assert_equal(same_ekpath.eigens, ni_ebands_kpath.eigens)
assert same_ekpath.fermie == ni_ebands_kpath.fermie
pmg_bands_kmesh = ni_ebands_kmesh.to_pymatgen()
#assert hasattr(pmg_bands_kmesh, "get_branch") # Should be BandStructure
assert pmg_bands_kmesh.efermi == ni_ebands_kmesh.fermie
assert pmg_bands_kmesh.is_spin_polarized
assert pmg_bands_kmesh.is_metal()
# Test Pymatgen --> Abipy converter.
same_ekmesh = ElectronBands.from_pymatgen(pmg_bands_kmesh, ni_ebands_kmesh.nelect)
self.assert_equal(same_ekmesh.eigens, ni_ebands_kmesh.eigens)
assert same_ekmesh.fermie == ni_ebands_kmesh.fermie
def test_nickel_ebands_spin(self):
"""Testing Nickel electron bands with nsppol == 2"""
ref_nelect = 18
ni_ebands_kmesh = ElectronBands.from_file(
abidata.ref_file("ni_666k_GSR.nc"))
assert ElectronBands.as_ebands(ni_ebands_kmesh) is ni_ebands_kmesh
with self.assertRaises(TypeError):
ElectronBands.as_ebands(1)
repr(ni_ebands_kmesh)
str(ni_ebands_kmesh)
assert ni_ebands_kmesh.nsppol == 2 and ni_ebands_kmesh.nspinor == 1 and ni_ebands_kmesh.nspden == 2
assert ni_ebands_kmesh.nelect == ref_nelect
assert ni_ebands_kmesh.kpoints.is_ibz and ni_ebands_kmesh.has_bzmesh and not ni_ebands_kmesh.has_bzpath
assert ni_ebands_kmesh.has_timrev
assert ni_ebands_kmesh.has_metallic_scheme
smearing = ni_ebands_kmesh.smearing
assert smearing.has_metallic_scheme
assert smearing.occopt == 7
self.assert_almost_equal(smearing.tsmear_ev.to("Ha"), 0.0075)
assert smearing.scheme == "gaussian"
ni_ebands_kmesh.copy()
ni_ebands_kmesh.deepcopy()
ni_edos = ni_ebands_kmesh.get_edos()
repr(ni_edos)
str(ni_edos)
assert ni_edos.to_string(verbose=2)
# Get ElectronDosPlotter with nsppol == 2 and test matplotlib methods.
edos_plotter = ni_ebands_kmesh.compare_gauss_edos(widths=[0.2, 0.4],
step=0.2)
assert len(edos_plotter) == 2
if self.has_matplotlib():
# Combiplot.
assert edos_plotter.combiplot(title="default values", show=False)
assert edos_plotter.combiplot(what_list=("dos", "idos"),
spin_mode="resolved",
show=False)
assert edos_plotter.combiplot(e0=0,
what_list="dos",
spin_mode="resolved",
fontsize=12,
show=False)
# Gridplot
assert edos_plotter.gridplot(title="default values", show=False)
assert edos_plotter.gridplot(what="idos",
spin_mode="resolved",
xlims=(-10, 10),
show=False)
assert edos_plotter.gridplot(e0=0,
what="dos",
spin_mode="resolved",
fontsize=12,
show=False)
ni_ebands_kpath = ElectronBands.from_file(
abidata.ref_file("ni_kpath_GSR.nc"))
assert not ni_ebands_kpath.has_linewidths
ni_ebands_kpath.linewidths = np.ones(ni_ebands_kpath.shape)
assert ni_ebands_kpath.has_linewidths
repr(ni_ebands_kpath)
str(ni_ebands_kpath)
assert ni_ebands_kpath.nsppol == 2 and ni_ebands_kpath.nspinor == 1 and ni_ebands_kpath.nspden == 2
assert ni_ebands_kpath.nelect == ref_nelect
assert ni_ebands_kpath.kpoints.is_path and not ni_ebands_kpath.has_bzmesh and ni_ebands_kpath.has_bzpath
assert ni_ebands_kpath.has_timrev
assert ni_ebands_kpath.fermie == ni_ebands_kmesh.fermie
# Serialization
self.serialize_with_pickle(ni_ebands_kpath, test_eq=False)
self.assertMSONable(ni_ebands_kpath, test_if_subclass=False)
assert len(ni_ebands_kpath.to_json())
od = ni_ebands_kmesh.get_dict4pandas(with_spglib=False)
assert od["nsppol"] == 2 and od["nspinor"] == 1 and od["nspden"] == 2
df = ni_ebands_kpath.get_dataframe()
ni_ebands_kpath.to_xmgrace(self.get_tmpname(text=True))
ni_ebands_kpath.to_xmgrace(sys.stdout)
# BXSF cannot be produced because.
#ngkpt 6 6 6
#nshiftk 4
#shiftk 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2
with self.assertRaises(ValueError):
ni_ebands_kmesh.to_bxsf(self.get_tmpname(text=True))
# Interpolation
r = ni_ebands_kmesh.interpolate(lpratio=10, kmesh=[8, 8, 8], verbose=1)
assert r.ebands_kpath is not None
assert r.ebands_kpath.kpoints.is_path
assert not r.ebands_kpath.kpoints.is_ibz
mpdivs, shifts = r.ebands_kpath.kpoints.mpdivs_shifts
assert mpdivs is None and shifts is None
assert r.ebands_kmesh is not None
assert r.ebands_kmesh.kpoints.is_ibz
assert not r.ebands_kmesh.kpoints.is_path
assert r.ebands_kmesh.kpoints.ksampling is not None
assert r.ebands_kmesh.kpoints.is_mpmesh
mpdivs, shifts = r.ebands_kmesh.kpoints.mpdivs_shifts
self.assert_equal(mpdivs, [8, 8, 8])
self.assert_equal(shifts.flatten(), [0, 0, 0])
# Test __add__ and __radd__ (should return ElectronBandsPlotter)
p = ni_ebands_kmesh + r.ebands_kmesh + r.ebands_kpath
assert hasattr(p, "combiplot")
# Test plot methods
if self.has_matplotlib():
elims = [-10, 2]
assert ni_ebands_kmesh.plot(show=False)
assert ni_ebands_kmesh.plot_bz(show=False)
assert ni_ebands_kpath.plot(ylims=elims, show=False)
assert ni_ebands_kpath.plot_with_edos(ni_edos,
ylims=elims,
show=False)
assert ni_ebands_kpath.plot_bz(show=False)
assert ni_ebands_kpath.plot_transitions(4.4,
qpt=(0, 0, 0),
atol_ev=0.1,
atol_kdiff=1e-4,
show=False)
assert ni_ebands_kpath.plot_transitions(4.4,
qpt=(0.03, 0, 0),
atol_ev=0.5,
atol_kdiff=0.2,
show=False)
assert ni_ebands_kpath.plot_scatter3d(spin=0, band=8, show=False)
assert ni_edos.plot(xlims=elims, show=False)
assert ni_edos.plot_dos_idos(xlims=elims, show=False)
assert ni_edos.plot_up_minus_down(xlims=elims, show=False)
# Test linewidths
assert ni_ebands_kmesh.plot_lws_vs_e0(show=False) is None
assert ni_ebands_kpath.plot_lws_vs_e0(show=False)
# TODO Generaliza jdos to metals.
#vrange, crange = range(0, 4), range(4, 5)
#assert ni_ebands_kmesh.plot_ejdosvc(vrange, crange, cumulative=False, show=False)
#assert ni_ebands_kmesh.plot_ejdosvc(vrange, crange, cumulative=True, show=False)
if self.has_seaborn():
assert ni_ebands_kmesh.boxplot(
brange=[5, 10],
show=False,
title="Boxplot for up and down spin and 10 > band >= 5")
# Test Abipy --> Pymatgen converter.
pmg_bands_kpath = ni_ebands_kpath.to_pymatgen()
assert hasattr(pmg_bands_kpath,
"get_branch") # Should be BandStructureSymmLine
assert pmg_bands_kpath.efermi == ni_ebands_kpath.fermie
assert pmg_bands_kpath.is_spin_polarized
assert pmg_bands_kpath.is_metal()
# Test Pymatgen --> Abipy converter.
same_ekpath = ElectronBands.from_pymatgen(pmg_bands_kpath,
ni_ebands_kpath.nelect)
repr(same_ekpath)
str(same_ekpath)
self.assert_equal(same_ekpath.eigens, ni_ebands_kpath.eigens)
assert same_ekpath.fermie == ni_ebands_kpath.fermie
pmg_bands_kmesh = ni_ebands_kmesh.to_pymatgen()
#assert hasattr(pmg_bands_kmesh, "get_branch") # Should be BandStructure
assert pmg_bands_kmesh.efermi == ni_ebands_kmesh.fermie
assert pmg_bands_kmesh.is_spin_polarized
assert pmg_bands_kmesh.is_metal()
# Test Pymatgen --> Abipy converter.
same_ekmesh = ElectronBands.from_pymatgen(pmg_bands_kmesh,
ni_ebands_kmesh.nelect)
self.assert_equal(same_ekmesh.eigens, ni_ebands_kmesh.eigens)
assert same_ekmesh.fermie == ni_ebands_kmesh.fermie
def test_silicon_ebands(self):
"""Testing electron bands with nsppol == 1"""
si_ebands_kmesh = ElectronBands.from_file(abidata.ref_file("si_scf_GSR.nc"))
assert not si_ebands_kmesh.has_metallic_scheme
repr(si_ebands_kmesh); str(si_ebands_kmesh)
assert si_ebands_kmesh.to_string(title="Title",
with_structure=False, with_kpoints=True, verbose=1)
for spin, ik, band in si_ebands_kmesh.skb_iter():
assert spin == 0
assert si_ebands_kmesh.nkpt >= ik >= 0
assert si_ebands_kmesh.nband_sk[spin, ik] >= band >= 0
# Test ElectronBands get_e0
assert si_ebands_kmesh.get_e0("fermie") == si_ebands_kmesh.fermie
assert si_ebands_kmesh.get_e0(None) == 0.0
assert si_ebands_kmesh.get_e0("None") == 0.0
assert si_ebands_kmesh.get_e0(1.0) == 1.0
with self.assertRaises(ValueError):
si_ebands_kmesh.get_e0("foo")
r = si_ebands_kmesh.with_points_along_path(knames=["G", "X", "L", "G"])
assert r.ebands.kpoints.is_path
assert r.ebands.kpoints[0].is_gamma
assert r.ebands.kpoints[0] == r.ebands.kpoints[-1]
assert si_ebands_kmesh.kpoints[r.ik_new2prev[0]].is_gamma
# Serialization
self.serialize_with_pickle(si_ebands_kmesh, test_eq=False)
self.assertMSONable(si_ebands_kmesh, test_if_subclass=False)
assert len(si_ebands_kmesh.to_json())
dless_states = si_ebands_kmesh.dispersionless_states()
assert not dless_states
estats = si_ebands_kmesh.spacing()
self.assert_almost_equal(estats.mean, 2.3100587301616917)
self.assert_almost_equal(estats.stdev, 2.164400652355628)
self.assert_almost_equal(estats.min, 0)
self.assert_almost_equal(estats.max, 11.855874158768694)
repr(estats); str(estats)
with self.assertRaises(NotImplementedError):
si_ebands_kmesh.get_edos(method="tetrahedron")
si_edos = si_ebands_kmesh.get_edos()
repr(si_edos); str(si_edos)
assert ElectronDos.as_edos(si_edos, {}) is si_edos
assert si_edos == si_edos and not (si_edos != si_edos)
edos_samevals = ElectronDos.as_edos(si_ebands_kmesh, {})
assert ElectronDos.as_edos(si_ebands_kmesh, {}) == si_edos
assert ElectronDos.as_edos(abidata.ref_file("si_scf_GSR.nc"), {}) == si_edos
with self.assertRaises(TypeError):
ElectronDos.as_edos({}, {})
mu = si_edos.find_mu(8)
imu = si_edos.tot_idos.find_mesh_index(mu)
self.assert_almost_equal(si_edos.tot_idos[imu][1], 8, decimal=2)
d, i = si_edos.dos_idos(spin=0)
tot_d, tot_i = si_edos.dos_idos()
self.assert_almost_equal(2 * d.values, tot_d.values)
self.assert_almost_equal(2 * i.values, tot_i.values)
self.assert_equal(si_edos.up_minus_down.mesh, si_edos.tot_dos.mesh)
self.assert_equal(si_edos.up_minus_down.values, 0)
# Test ElectronDos get_e0
assert si_edos.get_e0("fermie") == si_edos.fermie
assert si_edos.get_e0(None) == 0.0
assert si_edos.get_e0("None") == 0.0
assert si_edos.get_e0(1.0) == 1.0
with self.assertRaises(TypeError):
si_edos.get_e0("foo")
self.serialize_with_pickle(si_edos, protocols=[-1], test_eq=False)
# Test plot methods
if self.has_matplotlib():
klabels = {
(0,0,0): "$\Gamma$",
(0.375, 0.375, 0.7500): "K",
(0.5, 0.5, 1.0): "X",
(0.5, 0.5, 0.5): "L",
(0.5, 0.0, 0.5): "X",
(0.5, 0.25, 0.75): "W",
}
assert si_edos.plot(show=False)
assert si_edos.plot_dos_idos(show=False)
assert si_edos.plot_up_minus_down(show=False)
assert si_ebands_kmesh.plot_with_edos(edos=si_edos, klabels=klabels, with_gaps=True, show=False)
assert si_ebands_kmesh.kpoints.plot(show=False)
vrange, crange = range(0, 4), range(4, 5)
assert si_ebands_kmesh.plot_ejdosvc(vrange, crange, cumulative=False, show=False)
assert si_ebands_kmesh.plot_ejdosvc(vrange, crange, cumulative=True, show=False)
assert si_ebands_kmesh.kpoints.plot(show=False)
if self.has_seaborn():
assert si_ebands_kmesh.boxplot(swarm=True, show=False)
if self.has_ipywidgets():
assert si_ebands_kmesh.ipw_edos_widget()
# Test Abipy --> Pymatgen converter.
pmg_bands_kmesh = si_ebands_kmesh.to_pymatgen()
assert pmg_bands_kmesh.efermi == si_ebands_kmesh.fermie
assert not pmg_bands_kmesh.is_spin_polarized
#assert not pmg_bands_kmesh.is_metal()
# Test Pymatgen --> Abipy converter.
same_ekmesh = ElectronBands.from_pymatgen(pmg_bands_kmesh, si_ebands_kmesh.nelect)
repr(same_ekmesh); str(same_ekmesh)
self.assert_equal(same_ekmesh.eigens, si_ebands_kmesh.eigens)
assert same_ekmesh.fermie == si_ebands_kmesh.fermie
assert len(same_ekmesh.kpoints) == len(pmg_bands_kmesh.kpoints)
# Test JDOS methods.
spin = 0
conduction = [4,]
for v in range(1, 5):
valence = range(0, v)
jdos = si_ebands_kmesh.get_ejdos(spin, valence, conduction)
intg = jdos.integral()[-1][-1]
self.assert_almost_equal(intg, len(conduction) * len(valence))
self.serialize_with_pickle(jdos, protocols=[-1])
si_ebands_kpath = ElectronBands.from_file(abidata.ref_file("si_nscf_GSR.nc"))
diffs = si_ebands_kpath.statdiff(si_ebands_kpath)
assert diffs is not None
repr(diffs); str(diffs)
h**o = si_ebands_kpath.homos[0]
repr(h**o); str(h**o)
assert h**o.spin == 0 and h**o.occ == 2.0 and h**o.band == 3
assert h**o.kpoint == [0, 0, 0]
assert h**o == h**o
assert si_ebands_kpath.kpoints[h**o.kidx] == h**o.kpoint
self.assert_almost_equal(h**o.eig, 5.5983129712050665)
assert "eig" in h**o.__class__.get_fields()
lumo = si_ebands_kpath.lumos[0]
assert h**o != lumo
assert lumo.spin == 0 and lumo.occ == 0.0 and lumo.band == 4
self.assert_almost_equal(lumo.kpoint.frac_coords, [0., 0.4285714, 0.4285714])
assert si_ebands_kpath.kpoints[lumo.kidx] == lumo.kpoint
self.assert_almost_equal(lumo.eig, 6.1226526474610843)
dir_gap = si_ebands_kpath.direct_gaps[0]
fun_gap = si_ebands_kpath.fundamental_gaps[0]
assert fun_gap.energy <= dir_gap.energy
assert dir_gap.qpoint == [0, 0, 0]
assert dir_gap.is_direct
assert dir_gap == dir_gap
assert dir_gap != fun_gap
assert si_ebands_kpath.get_gaps_string()
#print("repr_fun_gap", repr(fun_gap), id(fun_gap), id(fun_gap.qpoint))
#print("repr_dir_gap", repr(dir_gap), id(dir_gap), id(dir_gap.qpoint))
self.assert_almost_equal(dir_gap.energy, 2.5318279814319133)
self.assert_almost_equal(fun_gap.qpoint.frac_coords, [0., 0.4285714, 0.4285714])
self.assert_almost_equal(fun_gap.energy, 0.52433967625601774)
assert not fun_gap.is_direct
e1 = si_ebands_kpath.lomo_sk(spin=0, kpoint=0)
e2 = si_ebands_kpath.lomo_sk(spin=0, kpoint=si_ebands_kpath.kpoints[0])
assert e1.eig == e2.eig
# Test abipy-->pymatgen converter
pmg_bands_kpath = si_ebands_kpath.to_pymatgen()
assert hasattr(pmg_bands_kpath, "get_branch") # Should be BandStructureSymmLine
assert pmg_bands_kpath.efermi == si_ebands_kpath.fermie
assert not pmg_bands_kpath.is_spin_polarized
assert not pmg_bands_kpath.is_metal()
# Test the detection of denerate states.
degs = si_ebands_kpath.degeneracies(spin=0, kpoint=[0, 0, 0], bands_range=range(8))
ref_degbands = [[0], [1, 2, 3], [4, 5, 6], [7]]
for i, (e, deg_bands) in enumerate(degs):
self.assertEqual(deg_bands, ref_degbands[i])
# Test Electron
e1 = si_ebands_kpath._electron_state(spin=0, kpoint=[0, 0, 0], band=0)
repr(e1); str(e1)
e1_copy = e1.copy()
assert isinstance(e1.as_dict(), dict)
assert isinstance(e1.to_strdict(), dict)
assert e1.spin == 0
assert e1.skb[0] == 0
str(e1.tips)
# JDOS requires a homogeneous sampling.
with self.assertRaises(ValueError):
si_ebands_kpath.get_ejdos(spin, 0, 4)
if self.has_matplotlib():
assert si_ebands_kpath.plot(spin=0, e0=0, with_gaps=True, max_phfreq=0.1, show=False)
def test_silicon_ebands(self):
"""Testing electron bands with nsppol == 1"""
si_ebands_kmesh = ElectronBands.from_file(
abidata.ref_file("si_scf_GSR.nc"))
assert not si_ebands_kmesh.has_metallic_scheme
repr(si_ebands_kmesh)
str(si_ebands_kmesh)
assert si_ebands_kmesh.to_string(title="Title",
with_structure=False,
with_kpoints=True,
verbose=1)
for spin, ik, band in si_ebands_kmesh.skb_iter():
assert spin == 0
assert si_ebands_kmesh.nkpt >= ik >= 0
assert si_ebands_kmesh.nband_sk[spin, ik] >= band >= 0
# Test ElectronBands get_e0
assert si_ebands_kmesh.get_e0("fermie") == si_ebands_kmesh.fermie
assert si_ebands_kmesh.get_e0(None) == 0.0
assert si_ebands_kmesh.get_e0("None") == 0.0
assert si_ebands_kmesh.get_e0(1.0) == 1.0
with self.assertRaises(ValueError):
si_ebands_kmesh.get_e0("foo")
# Serialization
self.serialize_with_pickle(si_ebands_kmesh, test_eq=False)
self.assertMSONable(si_ebands_kmesh, test_if_subclass=False)
assert len(si_ebands_kmesh.to_json())
dless_states = si_ebands_kmesh.dispersionless_states()
assert not dless_states
estats = si_ebands_kmesh.spacing()
self.assert_almost_equal(estats.mean, 2.3100587301616917)
self.assert_almost_equal(estats.stdev, 2.164400652355628)
self.assert_almost_equal(estats.min, 0)
self.assert_almost_equal(estats.max, 11.855874158768694)
repr(estats)
str(estats)
with self.assertRaises(NotImplementedError):
si_ebands_kmesh.get_edos(method="tetrahedron")
si_edos = si_ebands_kmesh.get_edos()
repr(si_edos)
str(si_edos)
assert ElectronDos.as_edos(si_edos, {}) is si_edos
assert si_edos == si_edos and not (si_edos != si_edos)
edos_samevals = ElectronDos.as_edos(si_ebands_kmesh, {})
assert ElectronDos.as_edos(si_ebands_kmesh, {}) == si_edos
assert ElectronDos.as_edos(abidata.ref_file("si_scf_GSR.nc"),
{}) == si_edos
with self.assertRaises(TypeError):
ElectronDos.as_edos({}, {})
mu = si_edos.find_mu(8)
imu = si_edos.tot_idos.find_mesh_index(mu)
self.assert_almost_equal(si_edos.tot_idos[imu][1], 8, decimal=2)
d, i = si_edos.dos_idos(spin=0)
tot_d, tot_i = si_edos.dos_idos()
self.assert_almost_equal(2 * d.values, tot_d.values)
self.assert_almost_equal(2 * i.values, tot_i.values)
self.assert_equal(si_edos.up_minus_down.mesh, si_edos.tot_dos.mesh)
self.assert_equal(si_edos.up_minus_down.values, 0)
# Test ElectronDos get_e0
assert si_edos.get_e0("fermie") == si_edos.fermie
assert si_edos.get_e0(None) == 0.0
assert si_edos.get_e0("None") == 0.0
assert si_edos.get_e0(1.0) == 1.0
with self.assertRaises(TypeError):
si_edos.get_e0("foo")
self.serialize_with_pickle(si_edos, protocols=[-1], test_eq=False)
# Test plot methods
if self.has_matplotlib():
klabels = {
(0, 0, 0): "$\Gamma$",
(0.375, 0.375, 0.7500): "K",
(0.5, 0.5, 1.0): "X",
(0.5, 0.5, 0.5): "L",
(0.5, 0.0, 0.5): "X",
(0.5, 0.25, 0.75): "W",
}
assert si_edos.plot(show=False)
assert si_edos.plot_dos_idos(show=False)
assert si_edos.plot_up_minus_down(show=False)
assert si_ebands_kmesh.plot_with_edos(edos=si_edos,
klabels=klabels,
show=False)
assert si_ebands_kmesh.kpoints.plot(show=False)
vrange, crange = range(0, 4), range(4, 5)
assert si_ebands_kmesh.plot_ejdosvc(vrange,
crange,
cumulative=False,
show=False)
assert si_ebands_kmesh.plot_ejdosvc(vrange,
crange,
cumulative=True,
show=False)
assert si_ebands_kmesh.kpoints.plot(show=False)
if self.has_seaborn():
assert si_ebands_kmesh.boxplot(swarm=True, show=False)
if self.has_ipywidgets():
assert si_ebands_kmesh.ipw_edos_widget()
# Test Abipy --> Pymatgen converter.
pmg_bands_kmesh = si_ebands_kmesh.to_pymatgen()
assert pmg_bands_kmesh.efermi == si_ebands_kmesh.fermie
assert not pmg_bands_kmesh.is_spin_polarized
#assert not pmg_bands_kmesh.is_metal()
# Test Pymatgen --> Abipy converter.
same_ekmesh = ElectronBands.from_pymatgen(pmg_bands_kmesh,
si_ebands_kmesh.nelect)
repr(same_ekmesh)
str(same_ekmesh)
self.assert_equal(same_ekmesh.eigens, si_ebands_kmesh.eigens)
assert same_ekmesh.fermie == si_ebands_kmesh.fermie
assert len(same_ekmesh.kpoints) == len(pmg_bands_kmesh.kpoints)
# Test JDOS methods.
spin = 0
conduction = [
4,
]
for v in range(1, 5):
valence = range(0, v)
jdos = si_ebands_kmesh.get_ejdos(spin, valence, conduction)
intg = jdos.integral()[-1][-1]
self.assert_almost_equal(intg, len(conduction) * len(valence))
self.serialize_with_pickle(jdos, protocols=[-1])
si_ebands_kpath = ElectronBands.from_file(
abidata.ref_file("si_nscf_GSR.nc"))
diffs = si_ebands_kpath.statdiff(si_ebands_kpath)
assert diffs is not None
repr(diffs)
str(diffs)
h**o = si_ebands_kpath.homos[0]
repr(h**o)
str(h**o)
assert h**o.spin == 0 and h**o.occ == 2.0 and h**o.band == 3
assert h**o.kpoint == [0, 0, 0]
assert si_ebands_kpath.kpoints[h**o.kidx] == h**o.kpoint
self.assert_almost_equal(h**o.eig, 5.5983129712050665)
assert "eig" in h**o.__class__.get_fields()
lumo = si_ebands_kpath.lumos[0]
assert lumo.spin == 0 and lumo.occ == 0.0 and lumo.band == 4
self.assert_almost_equal(lumo.kpoint.frac_coords,
[0., 0.4285714, 0.4285714])
assert si_ebands_kpath.kpoints[lumo.kidx] == lumo.kpoint
self.assert_almost_equal(lumo.eig, 6.1226526474610843)
dir_gap = si_ebands_kpath.direct_gaps[0]
fun_gap = si_ebands_kpath.fundamental_gaps[0]
assert fun_gap.energy <= dir_gap.energy
assert dir_gap.qpoint == [0, 0, 0]
assert dir_gap.is_direct
#print("repr_fun_gap", repr(fun_gap), id(fun_gap), id(fun_gap.qpoint))
#print("repr_dir_gap", repr(dir_gap), id(dir_gap), id(dir_gap.qpoint))
self.assert_almost_equal(dir_gap.energy, 2.5318279814319133)
self.assert_almost_equal(fun_gap.qpoint.frac_coords,
[0., 0.4285714, 0.4285714])
self.assert_almost_equal(fun_gap.energy, 0.52433967625601774)
assert not fun_gap.is_direct
e1 = si_ebands_kpath.lomo_sk(spin=0, kpoint=0)
e2 = si_ebands_kpath.lomo_sk(spin=0, kpoint=si_ebands_kpath.kpoints[0])
assert e1.eig == e2.eig
# Test abipy-->pymatgen converter
pmg_bands_kpath = si_ebands_kpath.to_pymatgen()
assert hasattr(pmg_bands_kpath,
"get_branch") # Should be BandStructureSymmLine
assert pmg_bands_kpath.efermi == si_ebands_kpath.fermie
assert not pmg_bands_kpath.is_spin_polarized
assert not pmg_bands_kpath.is_metal()
# Test the detection of denerate states.
degs = si_ebands_kpath.degeneracies(spin=0,
kpoint=[0, 0, 0],
bands_range=range(8))
ref_degbands = [[0], [1, 2, 3], [4, 5, 6], [7]]
for i, (e, deg_bands) in enumerate(degs):
self.assertEqual(deg_bands, ref_degbands[i])
# Test Electron
e1 = si_ebands_kpath._electron_state(spin=0, kpoint=[0, 0, 0], band=0)
repr(e1)
str(e1)
e1_copy = e1.copy()
assert isinstance(e1.as_dict(), dict)
assert isinstance(e1.to_strdict(), dict)
assert e1.spin == 0
assert e1.skb[0] == 0
str(e1.tips)
# JDOS requires a homogeneous sampling.
with self.assertRaises(ValueError):
si_ebands_kpath.get_ejdos(spin, 0, 4)