def __init__(self, ecut, lattice, kpoint, gvecs, istwfk=1):
"""
Args:
ecut:
Cutoff energy in Hartree.
lattice:
Reciprocal lattice.
kpoint:
Reduced coordinates of the k-point.
gvecs:
Array with the reduced coordinates of the G-vectors.
istwfk:
Storage option (time-reversal symmetry, see abinit variable)
"""
self.ecut = ecut
self.lattice = lattice
self.kpoint = Kpoint.askpoint(kpoint, lattice)
self._gvecs = np.reshape(np.array(gvecs), (-1, 3))
self.npw = self.gvecs.shape[0]
self.istwfk = istwfk
if istwfk != 1:
raise NotImplementedError("istwfk %d is not implemented" % self.istwfk)
def __init__(self, qpoint, freq, displ_cart, structure):
"""
Args:
qpoint:
qpoint in reduced coordinates.
freq:
Phonon frequency in eV.
displ:
Displacement (Cartesian coordinates, Angstrom)
structure:
Pymatgen structure.
"""
self.qpoint = Kpoint.askpoint(qpoint, structure.reciprocal_lattice)
self.freq = freq
self.displ_cart = displ_cart
self.structure = structure
def plot(self, qpoint=None, spin=None, kpoints=None, color_map=None, **kwargs):
"""
Plot the dipole matrix elements.
Args:
qpoint:
The qpoint for the optical limit.
if qpoint is None, we plot |<k|r|k>| else |<k|q.r|k>|
spin:
spin index. None if all spins are wanted
kpoints:
List of Kpoint objects, None if all k-points are wanted.
============== ==============================================================
kwargs Meaning
============== ==============================================================
title Title of the plot (Default: None).
show True to show the figure (Default).
savefig: 'abc.png' or 'abc.eps'* to save the figure to a file.
colormap matplotlib colormap, see link below.
============== ==============================================================
Returns:
matplotlib figure.
.. see:
http://matplotlib.sourceforge.net/examples/pylab_examples/show_colormaps.html
"""
title = kwargs.pop("title", None)
show = kwargs.pop("show", True)
savefig = kwargs.pop("savefig", None)
color_map = kwargs.pop("color_map", None)
if qpoint is not None:
# Will compute scalar product with q
qpoint = Kpoint.askpoint(qpoint, self.structure.reciprocal_lattice).versor()
else:
# Will plot |<psi|r|psi>|.
qpoint = Kpoint((1, 1, 1), self.structure.reciprocal_lattice)
if spin in None:
spins = range(self.nsppol)
else:
spins = [spin]
if kpoints is None:
kpoints = self.ibz
# Extract the matrix elements for the plot.
from abipy.tools.plotting_utils import ArrayPlotter
plotter = ArrayPlotter()
for spin in spins:
for kpoint in kpoints:
ik = self.kpoint_index(kpoint)
rme = self.dipme_scvk[spin, ik, :, :, :]
#qrme = qpoint * rme
label = "qpoint %s, spin %s, kpoint = %s" % (qpoint, spin, kpoint)
plotter.add_array(label, rme)
# Plot matrix elements and return matplotlib figure.
return plotter.plot(title=title, color_map=color_map, show=show, savefig=savefig, **kwargs)
