"""
===============
Band projection
===============
"""
# sphinx_gallery_thumbnail_number = 2
import numpy as np
import matplotlib.pyplot as plt
from fplore import FPLORun
from fplore.plot import project, plot_bz
from fplore.util import sample_e, linspace_ng
run = FPLORun("../example_data/fermi")
point_1 = np.array((0.5, 0, 0))
point_2 = np.array((0.5, 0.5, 0))
point_3 = np.array((0, 0, 0.5))
level_indices = run.band.bands_within(-0.25, 0.25)
path = linspace_ng(point_1, point_2, point_3, num=(50, 50))
path = run.fplo_to_k(path)
axes, idx_grid = run.band.reshape_gridded_data()
bands_to_sample = run.band.data['e'][..., level_indices]
grid_data = bands_to_sample[idx_grid]
bands_along_path = sample_e(axes, grid_data, path, order=2)
# bands_along_path = run.band.interpolator(path)
"""
=================
ARPES k-space cut
=================
"""
import numpy as np
from fplore import FPLORun
from fplore.util import k_arpes, rot_v1_v2, sample_e
from fplore.plot import plot_bz_proj
import matplotlib.pyplot as plt
from matplotlib import rc
import matplotlib.gridspec as gridspec
run = FPLORun("../example_data/Ag")
surface_normal = [1, 1, 1] # todo conventional to primitive
thetacenter = 0
thetawidth = 20
theta = np.linspace(np.deg2rad(thetacenter-thetawidth/2), np.deg2rad(thetacenter+thetawidth/2), 200)
theta2 = np.array([np.deg2rad(0)])
v0 = 8
workfunc_analyzer = 3.8
e_photon = 674.4
R = rot_v1_v2(surface_normal, [0, 0, 1])
phi = np.deg2rad(15)
c, s = np.cos(phi), np.sin(phi)
R = np.dot(np.array(((c, -s, 0), (s, c, 0), (0, 0, 1))), R)
"""
==============
Brillouin zone
==============
"""
import matplotlib.pyplot as plt
from matplotlib import rc
from fplore import FPLORun
from fplore.plot import plot_bz
rc('font', **{'family': 'sans-serif', 'sans-serif': ['Helvetica']})
rc('text', usetex=True)
run = FPLORun("../example_data/fermi")
fig = plt.figure()
ax = fig.add_subplot(111, projection='3d')
plot_bz(run, ax, k_points=True, use_symmetry=True)
plt.show()
"""
==================
Standard band plot
==================
"""
from fplore import FPLORun
import matplotlib.pyplot as plt
run = FPLORun("../example_data/graphene_slab")
fig = plt.figure()
points = run["+points"].data
iks, labels = zip(*points)
labels = [label.replace('$~G', r'$\Gamma$') for label in labels]
band_data = run["+band"].data
plt.axhline(0, alpha=0.2, color='k', lw=2)
plt.plot(band_data['ik'], band_data['e'], color='k', lw=0.5)
plt.xticks(iks, labels)
plt.ylabel(r"$(E - E_\mathrm{F})/\mathrm{eV}$")
plt.ylim([-20, 20])
plt.show()
"""
=======================
Projected Fermi surface
=======================
"""
from fplore import FPLORun
from fplore.plot import plot_bz_proj
from fplore.util import cartesian_product
import matplotlib.pyplot as plt
import numpy as np
#run = FPLORun("../example_data/fermisurf") #yrs TODO fix fermisurf run
run = FPLORun("../example_data/yrs") #yrs
## limit to bands close to fermi level to reduce memory usage
#bands = run.band.bands_at_energy(e=0., tol=5*0.04)
#selected_energy_data = run.band.data['e'][..., bands]
ip = run.band.interpolator
axes = [np.linspace(-1, 1, 100)] * 3
k_sample = cartesian_product(*axes)
data = ip(run.backfold_k(k_sample))
data = data.reshape(tuple(map(len, axes)) + (-1, ))
# axis to project along, 0: x, 1: y, 2: z
axis_to_project = 2
visible_axes = [0, 1, 2]
"""
===============
Fermi surface
===============
"""
from mayavi import mlab
from fplore import FPLORun
run = FPLORun("../example_data/yrs")
level_indices = run.band.bands_at_energy()
energy_data = run.band.data['e'][..., level_indices]
axes, grid_idx = run.band.reshape_gridded_data()
data = energy_data[grid_idx] # reshape to grid
mlab.figure()
for i, level_idx in enumerate(level_indices):
mlab.contour3d(data[..., i], contours=[0], opacity=0.4)
mlab.show()