From cfc37bfbb3cd933af4ae02cbb938c77944b35530 Mon Sep 17 00:00:00 2001 From: Sean Kavanagh Date: Thu, 5 Sep 2024 16:14:49 -0400 Subject: [PATCH] Improve `get_eig.py` script --- script/get_eig.py | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) mode change 100644 => 100755 script/get_eig.py diff --git a/script/get_eig.py b/script/get_eig.py old mode 100644 new mode 100755 index 81610bb..3e1eeb2 --- a/script/get_eig.py +++ b/script/get_eig.py @@ -20,8 +20,6 @@ import matplotlib.pyplot as plt -E_MIN = -3 -E_MAX = 3 dq = 0.01 # Copied from pymatgen @@ -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): @@ -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):