def plot_eigvec_qp(self, spin, kpoint, band=None, **kwargs):
title = kwargs.pop("title", None)
if kpoint is None:
from abipy.tools.plotting_utils import ArrayPlotter
plotter = ArrayPlotter()
for kpoint in self.kpoints:
ksqp_arr = self.ncreader.read_eigvec_qp(spin, kpoint, band=band)
plotter.add_array(str(kpoint), ksqp_arr)
plotter.plot(title=title)
else:
from abipy.tools.plotting_utils import plot_array
ksqp_arr = self.ncreader.read_eigvec_qp(spin, kpoint, band=band)
plot_array(ksqp_arr)
def plot_eigvec_qp(self, spin, kpoint, band=None, **kwargs):
if kpoint is None:
from abipy.tools.plotting_utils import ArrayPlotter
plotter = ArrayPlotter()
for kpoint in self.ibz:
ksqp_arr = self.reader.read_eigvec_qp(spin, kpoint, band=band)
plotter.add_array(str(kpoint), ksqp_arr)
fig = plotter.plot(**kwargs)
else:
from abipy.tools.plotting_utils import plot_array
ksqp_arr = self.reader.read_eigvec_qp(spin, kpoint, band=band)
fig = plot_array(ksqp_arr, **kwargs)
return fig
def plot_eigvec_qp(self, spin, kpoint, band=None, **kwargs):
if kpoint is None:
from abipy.tools.plotting_utils import ArrayPlotter
plotter = ArrayPlotter()
for kpoint in self.ibz:
ksqp_arr = self.reader.read_eigvec_qp(spin, kpoint, band=band)
plotter.add_array(str(kpoint), ksqp_arr)
fig = plotter.plot(**kwargs)
else:
from abipy.tools.plotting_utils import plot_array
ksqp_arr = self.reader.read_eigvec_qp(spin, kpoint, band=band)
fig = plot_array(ksqp_arr, **kwargs)
return fig
def plot_ggmat(self, cplx_mode="abs", wpos=None, **kwargs):
"""
Use imshow for plotting W_GG'.
Args:
cplx_mode:
wpos: List of frequency indices to plot. If None, the first
frequency is used (usually w=0). if wpos == "all"
all frequencies are shown (use it carefully)
Other possible values: "real" if only real frequencies are wanted.
"imag" for imaginary frequencies only.
Returns:
`matplotlib` figure.
"""
# Get wpos indices.
choice_wpos = {
None: [0],
"all": range(self.nw),
"real": range(self.nrew),
"imag": range(self.nrew, self.nw)
}
if any(wpos == k for k in choice_wpos):
wpos = choice_wpos[wpos]
else:
if isinstance(wpos, int): wpos = [wpos]
wpos = np.array(wpos)
# Build plotter.
plotter = ArrayPlotter()
for iw in wpos:
label = cplx_mode + " $\omega = %s" % self.wpts[iw]
data = data_from_cplx_mode(cplx_mode, self.wggmat[iw, :, :])
plotter.add_array(label, data)
return plotter.plot(**kwargs)
def plot_ggmat(self, cplx_mode="abs", wpos=None, **kwargs):
"""
Use imshow for plotting W_GG'.
Args:
cplx_mode:
wpos: List of frequency indices to plot. If None, the first
frequency is used (usually w=0). if wpos == "all"
all frequencies are shown (use it carefully)
Other possible values: "real" if only real frequencies are wanted.
"imag" for imaginary frequencies only.
Returns:
`matplotlib` figure.
"""
# Get wpos indices.
choice_wpos = {
None: [0],
"all": range(self.nw),
"real": range(self.nrew),
"imag": range(self.nrew, self.nw)}
if any(wpos == k for k in choice_wpos):
wpos = choice_wpos[wpos]
else:
if isinstance(wpos, int): wpos = [wpos]
wpos = np.array(wpos)
# Build plotter.
plotter = ArrayPlotter()
for iw in wpos:
label = cplx_mode + " $\omega = %s" % self.wpts[iw]
data = data_from_cplx_mode(cplx_mode, self.wggmat[iw,:,:])
plotter.add_array(label, data)
return plotter.plot(**kwargs)
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)