From PIMC++
from VMCHelp import *
import numpy
import random
import CalcStatistics
class H2Class:
def SetParams(self,params):
self.params=copy(params)
def SetIons(self,ions):
self.ions=ions.copy()
def SetBondLength(self,BondLength):
self.BondLength=BondLength
TempIon=numpy.zeros((2,3),float)
TempIon[0][0]=-BondLength/2.0
TempIon[1][0]=BondLength/2.0
self.SetIons(TempIon)
def WaveFunction(self,R):
alpha=self.params[0]
# write code to evaluate your wavefunction here
return 0.0 # you will return something other then 0
def LocalEnergy(self,R):
KE=-0.5*LaplacianPsiOverPsi(R,self.WaveFunction)
V=0.0 #change this to actually calculate V
return V+KE
def VMC(WF,numSteps):
EnergyList=[]
#pseudoCode:
#Looping over steps:
#choose new cooridinates
#evaluate the wave function on these new cooridinates
#if (newWaveFunction^2/oldWaveFunction^2>random_number):
#accept the move making sure coords and oldWaveFunction has the up to date information
#else:
#reject the move making sure coords and oldWaveFunction has the up to date information
return EnergyList
def Optimize(H2):
optimizeList=[]
#add things here to loop over alpha and do optimization
return (optimizeList,bestAlpha)
def BondLength(H2):
bondList=[]
# add things here to loop over bondlengths
return (bondList,bestBond)
class H2JastrowClass:
def SetParams(self,params):
self.params=copy(params)
self.alpha = params[0]
self.beta = params[1]
self.a_ee = 0.5
self.a_ep = 1.0
self.b_ee = sqrt(self.a_ee/self.beta)
self.b_ep = sqrt(self.a_ep/self.beta)
def SetIons(self,ions):
self.ions=ions.copy()
def LocalEnergy(self,R):
KE=-0.5*LaplacianPsiOverPsi(R,self.WaveFunction)
def WaveFunction(self, R):
return 0.0
def OptimizeJastrow(H2):
#fill this in
