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qmc-lttc/hydrogen.py

24 lines
460 B
Python

#!/usr/bin/env python3
import numpy as np
def potential(r):
distance = np.sqrt(np.dot(r,r))
assert (distance > 0)
return -1. / distance
def psi(a, r):
return np.exp(-a*np.sqrt(np.dot(r,r)))
def kinetic(a,r):
distance = np.sqrt(np.dot(r,r))
assert (distance > 0.)
return a * (1./distance - 0.5 * a)
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