TestBondLength.py

from VMCHelp import *
import numpy
import random
from VMC_template import *
import stats
CalcStatistics=stats
 
#set up wave function as always
 
H2=H2Class()
H2.SetParams([0.5])
H2.SetIons(SetBondLength(1.4))
(optimizeList,bestAlpha)=BondLength(H2)
print "The best bond length is ",bestAlpha
optimizeList=numpy.array(optimizeList)
pylab.clf()
pylab.errorbar(optimizeList[:,0],optimizeList[:,1],optimizeList[:,2])
pylab.savefig("BondLength.png")
pylab.show()