# coding: utf-8
"""
Objects to plot electronic, vibrational and e-ph properties.
"""
import numpy as np
from abipy.tools.plotting import (add_fig_kwargs, get_axarray_fig_plt, set_axlims, set_visible, ax_share)
from abipy.tools import duck
from abipy.electrons.ebands import ElectronBands
from abipy.dfpt.ddb import DdbFile
from abipy.dfpt.phonons import PhbstFile, PhdosFile
from abipy.eph.sigeph import SigEPhFile
[docs]class EphPlotter(object):
"""
This object provides methods to plot electron and phonons for a single system.
An EphPlotter has:
- An |ElectronBands| on a k-path
- An |ElectronBands| on a k-mesh (optional)
- A |PhbstFile| with phonons along a q-path.
- A |PhdosFile| with different kinds of phonon DOSes.
EphPlotter uses these objects/files and other inputs/files provided by
the user to generate matplotlib plots related to e-ph interaction.
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: EphPlotter
"""
[docs] @classmethod
def from_ddb(cls, ddb, ebands_kpath, ebands_kmesh=None, **kwargs):
"""
Build the object from the ddb file, invoke anaddb to get phonon properties.
This entry point is needed to have phonon plots with LO-TO splitting
as AbiPy will generate an anaddb input with the different q --> 0 directions
required in phbands.plot to plot the LO-TO splitting correctly.
Args:
ddb: |DdbFile| or filepath.
ebands_kpath: |ElectronBands| with energies on a k-path or filepath.
ebands_kpath: (optional) |ElectronBands| with energies on a k-mesh or filepath.
kwargs: Passed to anaget_phbst_and_phdos_files
"""
ddb = DdbFile.as_ddb(ddb)
phbst_file, phdos_file = ddb.anaget_phbst_and_phdos_files(**kwargs)
return cls(ebands_kpath, phbst_file, phdos_file, ebands_kmesh=ebands_kmesh)
def __init__(self, ebands_kpath, phbst_file, phdos_file, ebands_kmesh=None):
self.eb_kpath = ElectronBands.as_ebands(ebands_kpath)
self.eb_kmesh = ElectronBands.as_ebands(ebands_kmesh) if ebands_kmesh is not None else None
self.phbst_file = phbst_file
if duck.is_string(self.phbst_file):
self.phbst_file = PhbstFile(self.phbst_file)
self.phb_qpath = self.phbst_file.phbands
self.phdos_file = phdos_file
if duck.is_string(self.phdos_file):
self.phdos_file = PhdosFile(phdos_file)
[docs] @add_fig_kwargs
def plot(self, eb_ylims=None, **kwargs):
"""
Plot electrons with possible (phonon-mediated) scattering channels for the CBM and VBM.
Also plot phonon band structure and phonon PJDOS.
Args:
eb_ylims: Set the data limits for the y-axis of the electron band. Accept tuple e.g. ``(left, right)``
or scalar e.g. ``left``. If None, limits are selected automatically.
Return: |matplotlib-Figure|
"""
# Build grid. Share y-axis for Phbands and Phdos
import matplotlib.pyplot as plt
fig = plt.figure()
ax0 = plt.subplot2grid((3, 3), (0, 0), colspan=3, rowspan=2)
ax1 = plt.subplot2grid((3, 3), (2, 0), colspan=2, rowspan=1)
ax2 = plt.subplot2grid((3, 3), (2, 2), colspan=1, rowspan=1)
ax1.get_shared_y_axes().join(ax1, ax2)
# Plot electrons with possible e-ph scattering channels.
self.eb_kpath.plot(ax=ax0, with_gaps=True, ylims=eb_ylims, max_phfreq=self.phb_qpath.maxfreq, show=False)
# Plot phonon bands
self.phb_qpath.plot(ax=ax1, show=False)
#ax1.yaxis.set_visible(False)
#set_visible(ax1, False, "ylabel")
# Plot phonon PJDOS
self.phdos_file.plot_pjdos_type(ax=ax2, fontsize=8, exchange_xy=True, show=False)
set_visible(ax2, False, "ylabel")
ax2.tick_params("y", left=False, labelleft=False)
ax2.tick_params("y", right=True, labelright=True)
# Adjust y-limits for phonons
ylims = self.phb_qpath.minfreq, self.phb_qpath.maxfreq + 0.1 * abs(self.phb_qpath.maxfreq)
for ax in (ax1, ax2):
set_axlims(ax, ylims, "y")
return fig
[docs] @add_fig_kwargs
def plot_phonons_occ(self, temps=(100, 200, 300, 400), **kwargs):
"""
Plot phonon band structure with markers proportional to the occupation
of each phonon mode for different temperatures.
Args:
temps: List of temperatures in Kelvin.
Return: |matplotlib-Figure|
"""
temps = np.array(temps)
ntemp = len(temps)
# Build plot grid.
num_plots, ncols, nrows = ntemp, 1, 1
if num_plots > 1:
ncols = 2
nrows = (num_plots // ncols) + (num_plots % ncols)
ax_list, fig, plt = get_axarray_fig_plt(None, nrows=nrows, ncols=ncols,
sharex=True, sharey=True, squeeze=False)
ax_list = ax_list.ravel()
for ax, temp in zip(ax_list, temps.ravel()):
self.phb_qpath.plot(ax=ax, units="eV", temp=temp, fontsize=8, show=False)
return fig
[docs] @add_fig_kwargs
def plot_linewidths_sigeph(self, sigeph, eb_ylims=None, **kwargs):
"""
Plot e-bands + e-DOS + Im(Sigma_{eph}) + phonons + gkq^2
Args:
sigeph: |SigephFile| or string with path to file.
eb_ylims: Set the data limits for the y-axis of the electron band. Accept tuple e.g. ``(left, right)``
or scalar e.g. ``left``. If None, limits are selected automatically.
"""
closeit = False
if duck.is_string(sigeph):
sigeph = SigEPhFile.from_file(sigeph)
closeit = True
# Build grid. share y-axis for Phbands and Phdos
import matplotlib.pyplot as plt
fig = plt.figure()
# Electrons
ax0 = plt.subplot2grid((2, 4), (0, 0), colspan=2, rowspan=1)
ax1 = plt.subplot2grid((2, 4), (0, 2), colspan=1, rowspan=1)
ax2 = plt.subplot2grid((2, 4), (0, 3), colspan=1, rowspan=1)
# Share y-axis
ax_share("y", ax0, ax1, ax2)
# Phonons
ax3 = plt.subplot2grid((2, 4), (1, 0), colspan=2, rowspan=1)
ax4 = plt.subplot2grid((2, 4), (1, 2), colspan=1, rowspan=1)
ax5 = plt.subplot2grid((2, 4), (1, 3), colspan=1, rowspan=1)
# Share y-axis
ax_share("y", ax3, ax4, ax5)
e0 = "fermie"
# Plot electrons with possible e-ph scattering channels.
self.eb_kpath.plot(ax=ax0, e0=e0, with_gaps=True, ylims=eb_ylims, max_phfreq=self.phb_qpath.maxfreq, show=False)
sigeph.plot_lws_vs_e0(ax=ax1, e0=e0, exchange_xy=True, show=False)
sigeph.edos.plot(ax=ax2, e0=e0, exchange_xy=True, show=False)
# Plot phonon bands
self.phb_qpath.plot(ax=ax3, show=False)
sigeph.plot_a2fw_skb_sum(ax=ax4, what="gkq2", exchange_xy=True, fontsize=8, show=False)
# Plot phonon PJDOS
self.phdos_file.plot_pjdos_type(ax=ax5, fontsize=8, exchange_xy=True, show=False)
#set_visible(ax4, False, "ylabel")
#ax4.tick_params("y", left=False, labelleft=False)
#ax4.tick_params("y", right=True, labelright=True)
if closeit: sigeph.close()
return fig
#def close(self):
# self.phbst_file.close()
# self.phdos_file.close()
#class EphMultiPlotter(object):