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 _main():
parser = argparse.ArgumentParser(
"Plot band structure",
formatter_class=argparse.ArgumentDefaultsHelpFormatter)
parser.add_argument("prefix", type=str, help="Prefix for calculation")
parser.add_argument("--slab_dir",
type=str,
default=None,
help="If slab, growth direction")
parser.add_argument("--DFT_only",
action='store_true',
help="Use DFT bands only (no Wannier)")
parser.add_argument("--fermi_shift",
action='store_true',
help="Shift plotted energies so that E_F = 0")
parser.add_argument("--minE",
type=float,
default=None,
help="Minimum energy to plot, relative to E_F")
parser.add_argument("--maxE",
type=float,
default=None,
help="Maximum energy to plot, relative to E_F")
parser.add_argument("--plot_evecs",
action='store_true',
help="Plot eigenvector decomposition")
parser.add_argument(
"--group_orbs_non_soc",
action='store_true',
help=
"Make orbital groups for eigenvector decomp for non-SOC calculation")
parser.add_argument(
"--group_orbs_soc",
action='store_true',
help="Make orbital groups for eigenvector decomp for SOC calculation")
parser.add_argument("--group_orbs_separate_orbitals",
action='store_true',
help="Separate spd orbitals in grouping")
parser.add_argument("--show",
action='store_true',
help="Show band plot instead of outputting file")
args = parser.parse_args()
if args.slab_dir is None:
# bulk calculation
# assume SC10 path used
band_path_syms, band_path_labels = sc10_fcc_path_syms()
else:
# slab calculation
if args.slab_dir == "111":
band_path_syms, band_path_labels = slab_fcc_111_path_syms()
else:
raise ValueError("unsupported slab_dir")
work = get_work(args.prefix)
wannier_dir = os.path.join(work, "wannier")
scf_path = os.path.join(wannier_dir, "scf.out")
E_F = fermi_from_scf(scf_path)
if args.minE is not None and args.maxE is not None:
minE_plot = E_F + args.minE
maxE_plot = E_F + args.maxE
else:
minE_plot, maxE_plot = None, None
alat = alat_from_scf(scf_path)
latVecs = latVecs_from_scf(scf_path)
if args.DFT_only:
Hr = None
else:
Hr_path = os.path.join(wannier_dir, "{}_hr.dat".format(args.prefix))
Hr = extractHr(Hr_path)
bands_dir = os.path.join(work, "bands")
bands_path = os.path.join(bands_dir, "{}_bands.dat".format(args.prefix))
num_bands, num_ks, qe_bands = extractQEBands(bands_path)
outpath = args.prefix
if args.group_orbs_non_soc:
if args.group_orbs_separate_orbitals:
comp_groups = [[0],
list(range(1, 4)),
list(range(4, 9)), [9],
list(range(10, 13)),
list(range(13, 18)), [18],
list(range(19, 22))]
else:
comp_groups = [
list(range(0, 9)),
list(range(9, 18)),
list(range(18, 22))
]
elif args.group_orbs_soc:
if args.group_orbs_separate_orbitals:
comp_groups = [[0, 1],
list(range(2, 8)),
list(range(8, 18)), [18, 19],
list(range(20, 26)),
list(range(26, 36)), [36, 37],
list(range(38, 44))]
else:
comp_groups = [
list(range(0, 18)),
list(range(18, 36)),
list(range(36, 44))
]
else:
comp_groups = None
plotBands(qe_bands,
Hr,
alat,
latVecs,
minE_plot,
maxE_plot,
outpath,
show=args.show,
symList=band_path_labels,
fermi_energy=E_F,
plot_evecs=args.plot_evecs,
comp_groups=comp_groups,
fermi_shift=args.fermi_shift)
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)
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)