# coding: utf-8
"""
Interface to the ESKW.nc file storing the (star-function) interpolated band structure produced by Abinit.
"""
from monty.functools import lazy_property
from monty.string import marquee
from abipy.core.mixins import AbinitNcFile, Has_Structure, Has_ElectronBands, NotebookWriter
from abipy.electrons.ebands import ElectronsReader
[docs]class EskwFile(AbinitNcFile, Has_Structure, Has_ElectronBands, NotebookWriter):
"""
This file contains the (star-function) interpolated band structure produced by Abinit.
It's similar to the GSR file but it does not contain the header and energies.
Usage example:
.. code-block:: python
with EskwFile("foo_ESKW.nc") as eskw:
eskw.ebands.plot()
.. rubric:: Inheritance Diagram
.. inheritance-diagram:: EskwFile
"""
[docs] @classmethod
def from_file(cls, filepath):
"""Initialize the object from a netcdf_ file."""
return cls(filepath)
def __init__(self, filepath):
super().__init__(filepath)
self.reader = ElectronsReader(filepath)
[docs] @lazy_property
def einterp(self):
return self.reader.read_value("einterp")
[docs] @lazy_property
def band_block(self):
# band_block(2)=Initial and final band index to be interpolated. [0, 0] if all bands are used.
band_block = self.reader.read_value("band_block")
if all(band_block != [0, 0]): band_block -= 1
return band_block
def __str__(self):
"""String representation."""
return self.to_string()
[docs] def to_string(self, verbose=0):
"""String representation."""
lines = []; app = lines.append
app(marquee("File Info", mark="="))
app(self.filestat(as_string=True))
app("")
app(self.structure.to_string(verbose=verbose, title="Structure"))
app("")
app(self.ebands.to_string(with_structure=False, verbose=verbose, title="Electronic Bands"))
app("band_block: %s" % str(self.band_block))
app("einterp: %s" % str(self.einterp))
return "\n".join(lines)
[docs] def close(self):
self.reader.close()
@property
def ebands(self):
"""|ElectronBands| object."""
return self.reader.read_ebands()
@property
def structure(self):
"""|Structure| object."""
return self.ebands.structure
[docs] @lazy_property
def params(self):
""":class:`OrderedDict` with parameters that might be subject to convergence studies."""
od = self.get_ebands_params()
od["einterp"] = self.interp
od["einterp"] = self.einterp
return od
[docs] def yield_figs(self, **kwargs): # pragma: no cover
"""
This function *generates* a predefined list of matplotlib figures with minimal input from the user.
"""
#for fig in self.yield_structure_figs(**kwargs): yield fig
for fig in self.yield_ebands_figs(**kwargs): yield fig
[docs] def write_notebook(self, nbpath=None):
"""
Write a jupyter_ notebook to ``nbpath``. If nbpath is None, a temporay file in the current
working directory is created. Return path to the notebook.
"""
nbformat, nbv, nb = self.get_nbformat_nbv_nb(title=None)
nb.cells.extend([
nbv.new_code_cell("eskw = abilab.abiopen('%s')" % self.filepath),
nbv.new_code_cell("print(eskw)"),
nbv.new_code_cell("eskw.ebands.plot();"),
nbv.new_code_cell("eskw.ebands.kpoints.plot();"),
nbv.new_code_cell("# eskw.ebands.plot_transitions(omega_ev=3.0, qpt=(0, 0, 0), atol_ev=0.1);"),
nbv.new_code_cell("""\
if eskw.ebands.kpoints.is_ibz:
eskw.ebands.get_edos().plot();"""),
])
return self._write_nb_nbpath(nb, nbpath)