90 lines
1.9 KiB
Cython
90 lines
1.9 KiB
Cython
#!/usr/bin/python
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from math import *
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powersave = { 's':(0,0,0) }
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def powers(sym):
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if sym in powersave:
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return powersave[sym]
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result = (sym.count('x'),sym.count('y'),sym.count('z'))
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powersave[sym] = result
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return result
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fact_ = [1.]
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cpdef fact(int n):
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global fact_
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cdef int nstart = len(fact_)
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cdef int i
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if n >= nstart :
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for i in range(nstart,n+1):
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fact_.append(float(fact_[i-1]*i))
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return fact_[n]
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def binom(int n,int m):
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return fact(n)/(fact(m)*fact(n-m))
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cdef ddfact2(int n):
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if n%2 == 0: print 'error in ddfact2'
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cdef double res=1.
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cdef int i
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for i in range(1,n+1,2):
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res*=float(i)
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return res
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cdef double sqpi = sqrt(pi)
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cpdef rintgauss(int n):
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res = sqpi
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if n == 0: return res
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elif n == 1: return 0.
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elif n%2 == 1: return 0.
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res /= 2.**(n/2)
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res *= ddfact2(n-1)
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return res
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cpdef GoverlapCart(fA,fB):
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cdef double gamA=fA.expo
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cdef double gamB=fB.expo
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cdef double gamtot = gamA+gamB
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cdef double SAB=1.0
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cdef int l, n, m
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cdef double u, arg, alpha, temp, wA, wB, accu
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cdef int integ
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A = fA.center
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B = fB.center
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nA = powers(fA.sym)
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nB = powers(fB.sym)
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for l in range(3):
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Al = A[l]
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Bl = B[l]
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nAl = nA[l]
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nBl = nB[l]
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u=gamA/gamtot*Al+gamB/gamtot*Bl
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arg=gamtot*u*u-gamA*Al*Al-gamB*Bl*Bl
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alpha=exp(arg)/gamtot**((1.+float(nAl)+float(nBl))*0.5)
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temp = sqrt(gamtot)
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wA=temp*(u-Al)
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wB=temp*(u-Bl)
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accu=0.
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for n in range (nAl+1):
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for m in range (nBl+1):
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integ=nAl+nBl-n-m
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accu+=wA**n*wB**m*binom(nAl,n)*binom(nBl,m)*rintgauss(integ)
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SAB*=accu*alpha
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return SAB
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cpdef GoverlapCartNorm2(fA,fB):
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cdef double gamA=fA.expo
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cdef double gamB=fB.expo
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cdef double gamtot = gamA+gamB
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cdef double SAB=1.0
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cdef int l
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nA = powers(fA.sym)
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nB = powers(fB.sym)
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for l in range(3):
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nAl = nA[l]
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nBl = nB[l]
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SAB*=rintgauss(nAl+nBl)/(gamA+gamB)**((1.+float(nAl)+float(nBl))/2.)
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return SAB
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