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Minor improvements #21

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merged 3 commits into from
Sep 6, 2024
Merged

Minor improvements #21

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044de3c
Add `wf_sampling_rate`, `alpha` and `linealpha` options to `plot_pot`
kavanase Sep 5, 2024
cfc37bf
Improve `get_eig.py` script
kavanase Sep 5, 2024
239cbb3
Fix typo
kavanase Sep 6, 2024
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9 changes: 4 additions & 5 deletions script/get_eig.py
100644 → 100755
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Original file line number Diff line number Diff line change
Expand Up @@ -20,8 +20,6 @@
import matplotlib.pyplot as plt


E_MIN = -3
E_MAX = 3
dq = 0.01

# Copied from pymatgen
Expand Down Expand Up @@ -83,16 +81,16 @@ def plot_eigs(eigval, q):

# occpied
indx_occ = np.where(occ > 0.9)
plt.plot([q+float(spin)*dq]*len(y[indx_occ]), y[indx_occ] - efermi, color=c, lw=0, marker='o')
plt.plot([q+float(spin)*dq]*len(y[indx_occ]), y[indx_occ] - efermi, color="C0", lw=0, marker='o')

# unoccpied
indx_unocc = np.where(occ < 0.3)
plt.plot([q+float(spin)*dq]*len(y[indx_unocc]), y[indx_unocc] - efermi, color=c, lw=0, marker='o', fillstyle='none')
plt.plot([q+float(spin)*dq]*len(y[indx_unocc]), y[indx_unocc] - efermi, color="C1", lw=0, marker='o', fillstyle='none')

# halfoccpied
indx_hocc = (0.3 <= occ) & (occ <= 0.9)
if len(indx_hocc) > 0:
plt.plot([q+float(spin)*dq]*len(y[indx_hocc]), y[indx_hocc] - efermi, color=c, lw=0, marker='o', fillstyle='bottom')
plt.plot([q+float(spin)*dq]*len(y[indx_hocc]), y[indx_hocc] - efermi, color="C2", lw=0, marker='o', fillstyle='bottom')


def read_poscar(i_path, l_get_sorted_symbols=False):
Expand Down Expand Up @@ -129,6 +127,7 @@ def plot(qs, eigvals, e_min, e_max):
for q, eigval in zip(qs, eigvals):
plot_eigs(eigval, q)
plt.ylim((e_min, e_max))
plt.savefig("Q_eigs.pdf", bbox_inches="tight")
plt.show()

def read_data(paths, pivot_path):
Expand Down
13 changes: 8 additions & 5 deletions src/Plotter.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,10 @@ using Plots, LaTeXStrings

Plots `Potential` with its' wave functions if `lplt_wf` is `true`.
"""
function plot_pot!(pot::Potential; lplt_wf = false, plt = nothing, color = Nothing, label = "", scale_factor = 2e-2)
function plot_pot!(
pot::Potential; lplt_wf = false, plt = nothing, color = Nothing, label = "", scale_factor = 2e-2,
wf_sampling_rate = 5, alpha = 0.5, linealpha=1
)
if plt == nothing
plt = plot()
end
Expand All @@ -24,19 +27,19 @@ function plot_pot!(pot::Potential; lplt_wf = false, plt = nothing, color = Nothi
# plot wave functions
if lplt_wf
ϵ = pot.ϵ; χ = pot.χ
for i = 1:length(ϵ)
for i = 1:wf_sampling_rate:length(ϵ)
plot!(plt, pot.Q, χ[i, :] * scale_factor .+ ϵ[i], lw = 0,
fillrange = χ[i, :] * -scale_factor .+ ϵ[i],
color = color, alpha = 0.5, label = "")
color = color, alpha = alpha, label = "")
end
end

# plot function
plot!(plt, pot.Q, pot.E, lw = 4, color = color, label = label)
plot!(plt, pot.Q, pot.E, lw = 4, color = color, label = label, alpha = linealpha)

# plot data
if size(pot.QE_data)[1] > 1
scatter!(plt, pot.QE_data.Q, pot.QE_data.E, color = color, label = "")
scatter!(plt, pot.QE_data.Q, pot.QE_data.E, color = color, label = "", alpha = linealpha)
end
xaxis!(L"\ Q (amu^{1\/2} Å) \ (^{}$$"); yaxis!(L"\ Energy (eV) \ (^{}$$")

Expand Down
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