qmc-lttc/hydrogen.py

18 lines
337 B
Python

import numpy as np
def potential(r):
return -1. / np.sqrt(np.dot(r,r))
def psi(a, r):
return np.exp(-a*np.sqrt(np.dot(r,r)))
def kinetic(a,r):
return -0.5 * (a**2 - (2.*a)/np.sqrt(np.dot(r,r)))
def e_loc(a,r):
return kinetic(a,r) + potential(r)
def drift(a,r):
ar_inv = -a/np.sqrt(np.dot(r,r))
return r * ar_inv