Corrected Bond Stretch

import numpy as np
import matplotlib.pyplot as plt

import matplotlib as mpl
mpl.rcParams["font.size"] = 10
mpl.rcParams["font.family"] = "sans-serif"
mpl.rcParams["axes.edgecolor"] = "#eae8e9"

---

H2PLUS

h2plus_distance  = np.load('./h2plus_distance.npy')
h2plus_lda       = np.load('./h2plus_lda.npy')
h2plus_overlap   = np.load('./h2plus_overlap.npy')
h_energy = -0.23839575845846386

# Figure
fig, ax  = plt.subplots(1,1, dpi=100)

ax.axhline(y=0, alpha=0.5, c="grey", ls=":")
ax.plot(h2plus_distance, h2plus_lda - 2*h_energy    , lw=3)
ax.plot(h2plus_distance, h2plus_overlap - 2*h_energy, lw=3)

# Text inside plot
# "H$_2^+$", fontsize=15, fontweight="bold"

ax.text(2,-0.05, "H$_2^+$", color="black", fontsize=20, fontweight="semibold")
ax.text(9,-0.02, "OA", color="tab:orange", fontsize=15, fontweight="semibold")
ax.text(9,-0.09, "LDA", color="tab:blue", fontsize=15, fontweight="semibold")
ax.set_ylim(-0.15,0.05)

ax.set_xlabel("Separation Distance (bohr)", fontsize=12)
ax.set_ylabel("Binding Energy (hartree)", fontsize=12)

# ax.legend()

Text(0, 0.5, 'Binding Energy (hartree)')

---

H2

h2_distance = np.load('./h2_distance.npy')
h2_lda      = np.load('./h2_lda.npy')
h2_overlap  = np.load('./h2_overlap.npy')

h_energy  = -0.47790086199331666

fig, ax = plt.subplots(1,1, dpi=100)

ax.axhline(y=0, alpha=0.5, c="grey", ls=":")
ax.plot(h2_distance, h2_lda - 2*h_energy, lw=3)
ax.plot(h2_distance, h2_overlap - 2*h_energy, lw=3)

ax.text(1.6,-0.05, "H$_2$", color="black", fontsize=20, fontweight="semibold")
ax.text(9,-0.03, "OA", color="tab:orange", fontsize=15, fontweight="semibold")
ax.text(9, 0.04, "LDA", color="tab:blue", fontsize=15, fontweight="semibold")
ax.set_ylim(-0.15,0.05)

ax.set_xlabel("Separation Distance (bohr)", fontsize=12)
ax.set_ylabel("Binding Energy (hartree)", fontsize=12)

ax.set_ylim(-0.2,0.12)

(-0.2, 0.12)