def find_gaps(work, dps, E_below_fermi, E_above_fermi, num_dos, na, nb):
gap_call_args = []
for d, prefix in dps:
gap_call_args.append(
(work, prefix, E_below_fermi, E_above_fermi, num_dos, na, nb))
with Pool() as pool:
all_gaps_output = pool.starmap(system_all_gaps, gap_call_args)
gaps = []
for d_index, (d, prefix) in enumerate(dps):
this_gaps = all_gaps_output[d_index][0]
scf_path = os.path.join(work, prefix, "wannier", "scf.out")
E_F = fermi_from_scf(scf_path)
gap_at_fermi = None
for gap_interval in this_gaps:
# Check that either E_F is inside the gap, or E_F is close to
# valence band maximum or conduction band minimum.
gap_in_band_tolerance = 1e-2 # 10 meV tolerance
if ((E_F >= gap_interval[0] and E_F <= gap_interval[1])
or abs(gap_interval[0] - E_F) < gap_in_band_tolerance
or abs(E_F - gap_interval[1]) < gap_in_band_tolerance):
gap_at_fermi = gap_interval
break
if gap_at_fermi is not None:
gap_val = gap_at_fermi[1] - gap_at_fermi[0]
gaps.append(gap_val)
else:
gaps.append(0.0)
return gaps
def do_update_dis(base_path, prefix, outer_min, outer_max, inner_min, inner_max):
wandir = os.path.join(base_path, prefix, "wannier")
scf_path = os.path.join(wandir, "scf.out")
E_Fermi = fermi_from_scf(scf_path)
outer = [outer_min, outer_max]
inner = [inner_min, inner_max]
win_path = os.path.join(wandir, "{}.win".format(prefix))
Update_Disentanglement(win_path, E_Fermi, outer, inner)
def system_all_gaps(work, prefix, E_below_fermi, E_above_fermi, num_dos, na,
nb):
HrPath = os.path.join(work, prefix, "wannier", "{}_hr.dat".format(prefix))
scf_path = os.path.join(work, prefix, "wannier", "scf.out")
E_F = fermi_from_scf(scf_path)
minE = E_F - E_below_fermi
maxE = E_F + E_above_fermi
D = D_from_scf(scf_path)
R = 2 * np.pi * np.linalg.inv(D)
nc = 1
gaps, dos_vals, E_vals = HrFindGaps(minE, maxE, num_dos, na, nb, nc, R,
HrPath)
return gaps, dos_vals, E_vals
def get_system_details(work, prefix):
wannier_dir = os.path.join(work, prefix, "wannier")
scf_path = os.path.join(wannier_dir, "scf.out")
E_F = fermi_from_scf(scf_path)
latVecs = _Angstrom_per_bohr * latVecs_from_scf(scf_path)
D = latVecs.T
R = 2.0 * np.pi * np.linalg.inv(D)
K_lat = np.array([1 / 3, 1 / 3, 0.0])
K_Cart = np.dot(K_lat, R)
Hr = get_Hr(work, prefix)
Hk = Hk_Cart(K_Cart, Hr, latVecs)
Es, U = np.linalg.eigh(Hk)
return latVecs, K_Cart, Hr, Es, U, E_F
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 get_gaps(work,
prefix,
layer_threshold,
k,
spin_valence=None,
spin_conduction=None,
use_QE_evs=False,
ev_width=8,
do_get_curvature=False):
wannier_dir = os.path.join(work, prefix, "wannier")
scf_path = os.path.join(wannier_dir, "scf.out")
E_F = fermi_from_scf(scf_path)
alat_Bohr = alat_from_scf(scf_path)
D = D_from_scf(scf_path)
R = 2 * np.pi * np.linalg.inv(D)
k_Cart = np.dot(np.array(k), R)
if use_QE_evs:
# ks in QE bands output are in units of 2pi/a;
# D is in units of a
k_cart_2pi = np.dot(np.array(k), R) / (2 * np.pi)
bands_dir = os.path.join(work, prefix, "bands")
evals_path = os.path.join(bands_dir, "{}_bands.dat".format(prefix))
nbnd, nks, QE_bands = extractQEBands(evals_path, ev_width=ev_width)
eps = 1e-6
QE_bands_k = None
for qe_k_cart, qe_k_evals in QE_bands:
if _close(k_cart_2pi, qe_k_cart, eps):
QE_bands_k = qe_k_evals
break
if QE_bands_k is None:
raise ValueError("could not find QE k")
win_path = os.path.join(wannier_dir, "{}.win".format(prefix))
inner_win = parse_inner_window(win_path)
layer_indices_up = get_layer_indices(work, prefix, 'up')
layer_indices_down = get_layer_indices(work, prefix, 'down')
Hr = get_Hr(work, prefix)
# note:
# rotated K 2pi/3: K_R2 = (-2/3, 1/3, 0.0)
# rotated K 4pi/3: K_R4 = (1/3, -2/3, 0.0)
Hk = Hk_recip(k, Hr)
# TODO - check ws for QE bands.
# Wannier functions may not preserve symmetry.
# Possible that symmetry is exact in QE bands.
w, U = np.linalg.eigh(Hk)
if use_QE_evs:
dft_start_index, wan_start_index, num_states = dft_wan_correspondence(
QE_bands_k, w, inner_win)
offset = dft_start_index - wan_start_index
conduction, valence = layer_band_extrema(w, U, E_F, layer_indices_up,
layer_indices_down,
layer_threshold, spin_valence,
spin_conduction)
conduction_curvature = [None, None]
valence_curvature = [None, None]
if do_get_curvature:
for l in [0, 1]:
valence_curvature[l] = get_curvature(D, Hr, k_Cart, valence[l])
conduction_curvature[l] = get_curvature(D, Hr, k_Cart,
conduction[l])
gaps = {}
if use_QE_evs:
ev = QE_bands_k
gaps["0/0"] = float(ev[conduction[0] + offset] -
ev[valence[0] + offset])
gaps["1/1"] = float(ev[conduction[1] + offset] -
ev[valence[1] + offset])
gaps["0/1"] = float(ev[conduction[0] + offset] -
ev[valence[1] + offset])
gaps["1/0"] = float(ev[conduction[1] + offset] -
ev[valence[0] + offset])
gaps["0_valence"] = float(ev[valence[0] + offset])
gaps["1_valence"] = float(ev[valence[1] + offset])
gaps["0_conduction"] = float(ev[conduction[0] + offset])
gaps["1_conduction"] = float(ev[conduction[1] + offset])
conduction_min = min(conduction[0], conduction[1]) + offset
gaps["conduction_min_partner"] = float(w[conduction_min + 1])
if do_get_curvature:
add_curvature(gaps, valence_curvature, conduction_curvature,
alat_Bohr)
else:
gaps["0/0"] = float(w[conduction[0]] - w[valence[0]])
gaps["1/1"] = float(w[conduction[1]] - w[valence[1]])
gaps["0/1"] = float(w[conduction[0]] - w[valence[1]])
gaps["1/0"] = float(w[conduction[1]] - w[valence[0]])
gaps["0_valence"] = float(w[valence[0]])
gaps["1_valence"] = float(w[valence[1]])
gaps["0_conduction"] = float(w[conduction[0]])
gaps["1_conduction"] = float(w[conduction[1]])
conduction_min = min(conduction[0], conduction[1])
gaps["conduction_min_partner"] = float(w[conduction_min + 1])
if do_get_curvature:
add_curvature(gaps, valence_curvature, conduction_curvature,
alat_Bohr)
return gaps