TestOptimizeJastrow.py

from VMCHelp import *
import numpy
import random
from VMC_template import *
import stats
CalcStatistics=stats
 
#set up wave function as always
print "Setting up wave function"
H2=H2JastrowClass()
H2.SetParams([0.5,0.5])
H2.SetIons(SetBondLength(1.4))
print "Calculating best parameters"
(alphaMat,betaMat,EMat,(bestAlpha,bestBeta))=OptimizeJastrow(H2)
print "The best parameters for the bond length of 1.4 are ",bestAlpha,bestBeta
pylab.clf()
pylab.pcolor (alphaMat, betaMat, EMat, shading='flat'); pylab.colorbar();
pylab.savefig("2dJastrowParameters.png")
pylab.show()
print "Calculating best bond length"
(bondList,bestBondLength)=BondLengthJastrow(H2)
print "The best bond length is ",bestBondLength
optimizeList=numpy.array(bondList)
pylab.clf()
pylab.errorbar(optimizeList[:,0],optimizeList[:,1],optimizeList[:,2])
pylab.savefig("BondLength.png")
pylab.show()