import numpy as np
from pysisyphus.calculators.AnaPotBase import AnaPotBase
# Taken from [1] 10.1021/ct9005147
# J. Chem. Theory Comput., 2010, 6 (4), pp 1136–1144
[docs]
class AnaPotCBM(AnaPotBase):
def __init__(self):
V_str = "x**4 + 4*x**2*y**2 - 2*x**2 + 2*y**2"
xlim = (-1.25, 1.25)
ylim = (-0.75, 0.75)
levels = np.linspace(-1, 1.5, 80)
super().__init__(V_str=V_str, xlim=xlim, ylim=ylim, levels=levels)
def __str__(self):
return "AnaPotCBM calculator"
if __name__ == "__main__":
ap = AnaPotCBM()
ap.plot()
import matplotlib.pyplot as plt
plt.show()