def abicomp_ebands(options):
"""
Plot electron bands on a grid.
"""
paths, e0 = options.paths, options.e0
plotter = abilab.ElectronBandsPlotter(key_ebands=[(os.path.relpath(p), p) for p in paths])
if options.ipython:
import IPython
IPython.embed(header=str(plotter) + "\nType `plotter` in the terminal and use <TAB> to list its methods",
plotter=plotter)
elif options.notebook:
plotter.make_and_open_notebook(daemonize=not options.no_daemon)
else:
# Print pandas Dataframe.
frame = plotter.get_ebands_frame()
abilab.print_frame(frame)
# Optionally, print info on gaps and their location
if not options.verbose:
print("\nUse --verbose for more information")
else:
for ebands in plotter.ebands_list:
print(ebands)
# Here I select the plot method to call.
if options.plot_mode != "None":
plotfunc = getattr(plotter, options.plot_mode, None)
if plotfunc is None:
raise ValueError("Don't know how to handle plot_mode: %s" % options.plot_mode)
plotfunc(e0=e0)
return 0
def test_interpolator(self):
"""Test QP interpolation."""
# Get quasiparticle results from the SIGRES.nc database.
sigres = abilab.abiopen(
abidata.ref_file("si_g0w0ppm_nband30_SIGRES.nc"))
# Interpolate QP corrections and apply them on top of the KS band structures.
# QP band energies are returned in r.qp_ebands_kpath and r.qp_ebands_kmesh.
# Just to test call without ks_ebands.
r = sigres.interpolate(lpratio=5,
ks_ebands_kpath=None,
ks_ebands_kmesh=None,
verbose=0,
filter_params=[1.0, 1.0],
line_density=10)
r = sigres.interpolate(
lpratio=5,
ks_ebands_kpath=abidata.ref_file("si_nscf_GSR.nc"),
ks_ebands_kmesh=abidata.ref_file("si_scf_GSR.nc"),
verbose=0,
filter_params=[1.0, 1.0],
line_density=10)
assert r.qp_ebands_kpath is not None
assert r.qp_ebands_kpath.kpoints.is_path
#print(r.qp_ebands_kpath.kpoints.ksampling, r.qp_ebands_kpath.kpoints.mpdivs_shifts)
assert r.qp_ebands_kpath.kpoints.mpdivs_shifts == (None, None)
assert r.qp_ebands_kmesh is not None
assert r.qp_ebands_kmesh.kpoints.is_ibz
assert r.qp_ebands_kmesh.kpoints.ksampling is not None
assert r.qp_ebands_kmesh.kpoints.is_mpmesh
qp_mpdivs, qp_shifts = r.qp_ebands_kmesh.kpoints.mpdivs_shifts
assert qp_mpdivs is not None
assert qp_shifts is not None
ks_mpdivs, ks_shifts = r.ks_ebands_kmesh.kpoints.mpdivs_shifts
self.assert_equal(qp_mpdivs, ks_mpdivs)
self.assert_equal(qp_shifts, ks_shifts)
# Get DOS from interpolated energies.
ks_edos = r.ks_ebands_kmesh.get_edos()
qp_edos = r.qp_ebands_kmesh.get_edos()
r.qp_ebands_kmesh.to_bxsf(self.get_tmpname(text=True))
# Plot the LDA and the QPState band structure with matplotlib.
plotter = abilab.ElectronBandsPlotter()
plotter.add_ebands("LDA", r.ks_ebands_kpath, dos=ks_edos)
plotter.add_ebands("GW (interpolated)", r.qp_ebands_kpath, dos=qp_edos)
if self.has_matplotlib():
assert plotter.combiplot(title="Silicon band structure",
show=False)
assert plotter.gridplot(title="Silicon band structure", show=False)
sigres.close()
def test_scissors_polyfit(self):
"""Testing scissors from SIGRES file."""
# Get the quasiparticle results from the SIGRES.nc database.
with abilab.abiopen(abidata.ref_file(
"si_g0w0ppm_nband30_SIGRES.nc")) as sigma_file:
qplist_spin = sigma_file.qplist_spin
# Construct the scissors operator
domains = [[-10, 6.1], [6.1, 18]]
scissors = qplist_spin[0].build_scissors(domains, bounds=None)
#scissors = qplist_spin[0].build_scissors(domains, bounds=None, plot=True)
# Read the KS band energies computed on the k-path
with abilab.abiopen(abidata.ref_file("si_nscf_GSR.nc")) as nc:
ks_bands = nc.ebands
# Read the KS band energies computed on the Monkhorst-Pack (MP) mesh
# and compute the DOS with the Gaussian method
with abilab.abiopen(abidata.ref_file("si_scf_GSR.nc")) as nc:
ks_mpbands = nc.ebands
ks_dos = ks_mpbands.get_edos()
# Apply the scissors operator first on the KS band structure
# along the k-path then on the energies computed with the MP mesh.
qp_bands = ks_bands.apply_scissors(scissors)
qp_mpbands = ks_mpbands.apply_scissors(scissors)
# Compute the DOS with the modified QPState energies.
qp_dos = qp_mpbands.get_edos()
# Plot the LDA and the QPState band structure with matplotlib.
if self.has_matplotlib():
plotter = abilab.ElectronBandsPlotter()
plotter.add_ebands("LDA", ks_bands, edos=ks_dos)
plotter.add_ebands("LDA+scissors(e)", qp_bands, edos=qp_dos)
# By default, the two band energies are shifted wrt to *their* fermi level.
# Use e=0 if you don't want to shift the eigenvalus
# so that it's possible to visualize the QP corrections.
plotter.combiplot(title="Silicon band structure", show=False)
plotter.gridplot(title="Silicon band structure", show=False)
def get_ebands_plotter(self):
from abipy import abilab
plotter = abilab.ElectronBandsPlotter()
for label, gsr in self:
plotter.add_ebands(label, gsr.ebands)
return plotter
# Plot band energies on k-path
ni_ebands_kpath.plot(ylims=elims, title="Ni band structure")
# Compute DOS with Gaussian method.
ni_edos = ni_ebands_kmesh.get_edos()
# Plot energies on k-path + DOS
ni_ebands_kpath.plot_with_edos(ni_edos,
ylims=elims,
title="Ni band structure + DOS")
# Plot electronic DOS.
#ni_edos.plot_dos_idos(xlims=elims)
#ni_edos.plot(xlims=elims)
#ni_edos.plot_up_minus_down(xlims=elims)
# Boxplot for 10 > band >= 5
ni_ebands_kpath.boxplot(
brange=[5, 10], title="Boxplot for up and down spin and 10 > band >= 5")
# Use ElectronBandsPlotter to analyze multiple ElectronBands object
plotter = abilab.ElectronBandsPlotter()
plotter.add_ebands("k-mesh", ni_ebands_kmesh)
plotter.add_ebands("k-path", ni_ebands_kpath)
ylims = [-10, 5]
#plotter.combiplot(ylims=ylims)
plotter.gridplot(ylims=ylims)
#plotter.boxplot(brange=[5, 10])
plotter.combiboxplot(brange=[5, 10])