def test_HkFe(self):
Hr = extractHr("test_data/Fe_hr_test.dat")
k0 = (0.0, 0.0, 0.0)
latVecs = _latVecs()
Hk_0 = Hk(k0, Hr, latVecs)
expected = complex(28.252214, -2.312399946e-18)
eps = 1e-6
assertEquivComplex(self, Hk_0[0, 0], expected, eps, eps)
def test_dHkdkFe(self):
Hr = extractHr("test_data/Fe_hr_test.dat")
k0 = (0.0, 0.0, 0.0)
latVecs = _latVecs()
deriv = dHk_dk(k0, Hr, latVecs)
expected = complex(-2.8699914595e-06, -1.08160008727e-15)
eps = 1e-6
assertEquivComplex(self, deriv[0][0,0], expected, eps, eps)
def make_plot(work, prefix, plot_evecs, minE, maxE):
qe_bands_path = os.path.join(work, prefix, "bands",
"{}_bands.dat".format(prefix))
wannier_dir = os.path.join(work, prefix, "wannier")
scf_path = os.path.join(wannier_dir, "scf.out")
Hr_path = os.path.join(wannier_dir, "{}_hr.dat".format(prefix))
nbnd, nks, evalsQE = extractQEBands(qe_bands_path)
alat = alat_from_scf(scf_path)
latVecs = latVecs_from_scf(scf_path)
E_F = fermi_from_scf(scf_path)
if minE is None:
minE = E_F - 9.0
else:
minE = E_F + minE
if maxE is None:
maxE = E_F + 6.0
else:
maxE = E_F + maxE
Hr = extractHr(Hr_path)
outpath = prefix
symList = ["$\\Gamma$", "$M$", "$K$", "$\\Gamma$"]
component_labels = get_orbital_labels(work, prefix)
plotBands(evalsQE,
Hr,
alat,
latVecs,
minE,
maxE,
outpath,
symList=symList,
fermi_energy=E_F,
plot_evecs=plot_evecs,
component_labels=component_labels)
def test_extractHrFe(self):
Hr = extractHr("test_data/Fe_hr_test.dat")
elem = Hr[(-6, 2, -4)]
self.assertEqual(elem[0][0, 0], complex(0.004554, 0.0))
self.assertEqual(elem[1], 4)
def get_Hr(work, prefix):
wannier_dir = os.path.join(work, prefix, "wannier")
Hr_path = os.path.join(wannier_dir, "{}_hr.dat".format(prefix))
Hr = extractHr(Hr_path)
return Hr
default=None)
parser.add_argument('--scf_path',
type=str,
help="Path to QE scf output file.",
default=None)
parser.add_argument('--minE',
type=float,
help="Minimal energy to plot.",
default=None)
parser.add_argument('--maxE',
type=float,
help="Maximum energy to plot.",
default=None)
parser.add_argument('--show',
help="Show plot before writing file.",
action='store_true')
args = parser.parse_args()
if args.Hr_path is not None:
nbnd, nks, evalsQE = extractQEBands(args.QE_path)
print("QE eigenvalues loaded.")
Hr = extractHr(args.Hr_path)
print("Wannier Hamiltonian loaded.")
alat = alat_from_scf(args.scf_path)
latVecs = latVecs_from_scf(args.scf_path)
plotBands(evalsQE, Hr, alat, latVecs, args.minE, args.maxE,
args.outPath, args.show)
else:
plotDFTBands(args.QE_path, args.outPath, args.minE, args.maxE,
args.show)