def test_funcs(self):
l = [0, 1, 2, 3, 4]
self.assertEqual(index(l, 1), 1)
self.assertEqual(find_lt(l, 1), 0)
self.assertEqual(find_gt(l, 1), 2)
self.assertEqual(find_le(l, 1), 1)
self.assertEqual(find_ge(l, 2), 2)
def plot_ffspl(self, ax=None, ecut_ffnl=None, ders=(0,), with_qn=0, with_fact=False, **kwargs):
"""
Plot the nonlocal part of the pseudopotential in q space.
Args:
ax: matplotlib :class:`Axes` or None if a new figure should be created.
ecut_ffnl: Max cutoff energy for ffnl plot (optional)
ders: Tuple used to select the derivatives to be plotted.
with_qn:
Returns:
matplotlib figure.
"""
ax, fig, plt = get_ax_fig_plt(ax)
color = kwargs.pop("color", "black")
linewidth = kwargs.pop("linewidth", 2.0)
color_l = {-1: "black", 0: "red", 1: "blue", 2: "green", 3: "orange"}
linestyles_n = ["solid", '-', '--', '-.', ":"]
scale = None
l_seen = set()
qmesh, vlspl = self.reader.read_vlspl()
all_projs = self.reader.read_projectors()
for itypat, projs_type in enumerate(all_projs):
# Loop over the projectors for this atom type.
for p in projs_type:
for der, values in enumerate(p.data):
if der == 1: der = 2
if der not in ders: continue
#yvals, fact = rescale(values, scale=scale)
label = None
if p.l not in l_seen:
l_seen.add(p.l)
label = mklabel("v_{nl}", der, "q") + ", l=%d" % p.l
stop = len(p.ecuts)
if ecut_ffnl is not None:
stop = find_gt(p.ecuts, ecut_ffnl)
#values = p.ekb * p.values - vlspl[itypat, 0, :]
values = vlspl[itypat, 0, :] + p.sign_sqrtekb * p.values
#print(values.min(), values.max())
ax.plot(p.ecuts[:stop], values[:stop], color=color_l[p.l], linewidth=linewidth,
linestyle=linestyles_n[p.n], label=label)
ax.grid(True)
ax.set_xlabel("Ecut [Hartree]")
ax.set_title("ffnl(q)")
if kwargs.get("with_legend", True):
ax.legend(loc="best")
ax.axhline(y=0, linewidth=linewidth, color='k', linestyle="solid")
return fig
def plot_ffspl(self, ax=None, ecut_ffnl=None, ders=(0,), with_qn=0, with_fact=False, **kwargs):
"""
Plot the nonlocal part of the pseudopotential in q-space.
Args:
ax: |matplotlib-Axes| or None if a new figure should be created.
ecut_ffnl: Max cutoff energy for ffnl plot (optional)
ders: Tuple used to select the derivatives to be plotted.
with_qn:
Returns: |matplotlib-Figure|
"""
ax, fig, plt = get_ax_fig_plt(ax=ax)
color = kwargs.pop("color", "black")
linewidth = kwargs.pop("linewidth", 2.0)
color_l = {-1: "black", 0: "red", 1: "blue", 2: "green", 3: "orange"}
linestyles_n = ["solid", '-', '--', '-.', ":"]
scale = None
l_seen = set()
qmesh, vlspl = self.reader.read_vlspl()
all_projs = self.reader.read_projectors()
for itypat, projs_type in enumerate(all_projs):
# Loop over the projectors for this atom type.
for p in projs_type:
for der, values in enumerate(p.data):
if der == 1: der = 2
if der not in ders: continue
#yvals, fact = rescale(values, scale=scale)
label = None
if p.l not in l_seen:
l_seen.add(p.l)
label = mklabel("v_{nl}", der, "q") + ", l=%d" % p.l
stop = len(p.ecuts)
if ecut_ffnl is not None:
stop = find_gt(p.ecuts, ecut_ffnl)
#values = p.ekb * p.values - vlspl[itypat, 0, :]
values = vlspl[itypat, 0, :] + p.sign_sqrtekb * p.values
#print(values.min(), values.max())
ax.plot(p.ecuts[:stop], values[:stop], color=color_l[p.l], linewidth=linewidth,
linestyle=linestyles_n[p.n], label=label)
ax.grid(True)
ax.set_xlabel("Ecut [Hartree]")
ax.set_title("ffnl(q)")
if kwargs.get("with_legend", False): ax.legend(loc="best")
ax.axhline(y=0, linewidth=linewidth, color='k', linestyle="solid")
fig.tight_layout()
return fig