def read_wggmat(self, kpoint, spin1=0, spin2=0, cls=None):
"""
Read data at the given k-point and return an instance of ``cls`` where
``cls`` is a subclass of :class:`_AwggMatrix`
"""
cls = _AwggMatrix.class_from_netcdf_name(
self.netcdf_name) if cls is None else cls
var = self.rootgrp.variables[
"reduced_coordinates_plane_waves_dielectric_function"]
# Use ik=0 because the basis set is not k-dependent.
ik0 = 0
gvecs = var[ik0, :]
#print("gvecs", gvecs)
kpoint, ik = self.find_kpoint_fileindex(kpoint)
# FIXME ecuteps is missing
# TODO: Gpshere.find is very slow if we don't take advantage of shells
ecuteps = 2
gsphere = GSphere(ecuteps, self.structure.reciprocal_lattice, kpoint,
gvecs)
# Exchange spin due to F --> C
values = self.rootgrp.variables[self.netcdf_name][ik, :, spin2,
spin1, :, :, :]
wggmat = values[:, :, :, 0] + 1j * values[:, :, :, 1]
return cls(self.wpoints, gsphere, wggmat, inord="F")
def test_awggmat_api(self):
"""Testing AwggMat API"""
ecut = 2
lattice = np.reshape(np.array([1., 0, 0, 0, 1, 0, 0, 0, 1]), (3, 3))
kpoint = [0, 0, 0]
gvecs = np.array([[0, 0, 0], [1, 0, 0]])
gsphere = GSphere(ecut, lattice, kpoint, gvecs, istwfk=1)
ng = len(gsphere)
assert ng == len(gvecs)
wpoints = [0, 1, 2, 3j, 4j]
nw = len(wpoints)
data = np.empty((nw, ng, ng), dtype=complex)
f = _AwggMatrix(wpoints, gsphere, data, inord="C")
repr(f)
str(f)
assert _AwggMatrix.class_from_netcdf_name(
"inverse_dielectric_function") is InverseDielectricFunction
with self.assertRaises(ValueError):
_AwggMatrix.class_from_netcdf_name("foobar")
assert f.kpoint == gsphere.kpoint
assert f.ng == len(gsphere)
assert f.nw == len(wpoints)
assert f.nrew == 3 and f.nimw == 2 and f.nw == 5
assert np.all(f.real_wpoints == [0, 1, 2])
assert np.all(f.imag_wpoints == [3j, 4j])
self.assert_equal(f.wggmat_realw, f.wggmat[:f.nrew])
self.assert_equal(f.wggmat_imagw, f.wggmat[f.nrew:])
assert f.windex(2) == 2
assert f.windex(3j) == 3
assert f.gindex([1, 0, 0]) == 1
assert f.gindex(0) == 0
for cplx_mode in ("re", "im", "abs", "angle"):
assert len(f.latex_label(cplx_mode))
if self.has_matplotlib():
assert f.plot_freq(gvec1=0,
gvec2=None,
waxis="real",
cplx_mode="re-im",
show=False)
assert f.plot_freq(gvec1=[0, 0, 0],
gvec2=[1, 0, 0],
waxis="imag",
cplx_mode="re-im",
show=False)
def read_wggfunc(self, qpoint, cls):
"""
Read data at the given q-point and return an instance
of `cls` where `cls` is a subclass of `WGGFunction`
"""
qpoint, iq = self.find_qpoint_fileindex(qpoint)
# TODO: I don't remember how to slice in python-netcdf
# ecuteps
all_gvecs = self.read_value(
"reduced_coordinates_plane_waves_dielectric_function")
ecuteps = 2
# TODO: Gpshere.find is very slow if we don't take advantage of shells
gsphere = GSphere(ecuteps, self.structure.reciprocal_lattice, qpoint,
all_gvecs[iq])
full_wggmat = self.read_value(cls.etsf_name, cmode="c")
wggmat = full_wggmat[iq]
return cls(qpoint, self.wpts, gsphere, wggmat, inord="F")