def libint_iterator(bfs):
first_bfs = [i for i, b in enumerate(bfs) if b.is_first]
for i,j in pairs(first_bfs):
ij = i*(i+1)/2+j
for k,l in pairs(first_bfs):
kl = k*(k+1)/2+l
if ij <= kl:
yield i,j,k,l
return
def iiterator(nbf):
"""
Iterator over n**4 integral indices
>>> list(iiterator(2))
[(0, 0, 0, 0), (0, 0, 0, 1), (0, 0, 1, 1), (0, 1, 0, 1), (0, 1, 1, 1), (1, 1, 1, 1)]
"""
for i,j in pairs(range(nbf)):
ij = i*(i+1)/2+j
for k,l in pairs(range(nbf)):
kl = k*(k+1)/2+l
if ij <= kl:
yield i,j,k,l
return
def iiterator(nbf):
"""
Iterator over n**4 integral indices
>>> list(iiterator(2))
[(0, 0, 0, 0), (0, 0, 0, 1), (0, 0, 1, 1), (0, 1, 0, 1), (0, 1, 1, 1), (1, 1, 1, 1)]
"""
for i,j in pairs(range(nbf)):
ij = i*(i+1)/2+j
for k,l in pairs(range(nbf)):
kl = k*(k+1)/2+l
if ij <= kl:
yield i,j,k,l
return
def make_operator(self,D,fetcher):
nbf = self.nbf
D1 = np.reshape(D,(nbf*nbf,))
G = np.empty((nbf,nbf),'d')
for i,j in pairs(range(nbf)):
temp = fetcher(i,j) # replace temp with fetcher()
G[i,j] = G[j,i] = np.dot(D1,temp)
return G
def make_operator(self,D,fetcher):
nbf = self.nbf
D1 = np.reshape(D,(nbf*nbf,))
G = np.empty((nbf,nbf),'d')
for i,j in pairs(range(nbf)):
temp = fetcher(i,j) # replace temp with fetcher()
G[i,j] = G[j,i] = np.dot(D1,temp)
return G
def __init__(self,bfs,geo):
nbf = self.nbf = len(bfs)
self.S = np.empty((nbf,nbf),'d')
self.T = np.empty((nbf,nbf),'d')
self.V = np.empty((nbf,nbf),'d')
for i,j in pairs(range(nbf)):
ibf,jbf = bfs[i],bfs[j]
self.S[i,j] = self.S[j,i] = S(ibf,jbf)
self.T[i,j] = self.T[j,i] = T(ibf,jbf)
self.V[i,j] = self.V[j,i] = sum(at.atno*V(ibf,jbf,at.r) for at in geo)
return
def __init__(self,bfs,geo):
nbf = self.nbf = len(bfs)
self.S = np.empty((nbf,nbf),'d')
self.T = np.empty((nbf,nbf),'d')
self.V = np.empty((nbf,nbf),'d')
for i,j in pairs(range(nbf)):
ibf,jbf = bfs[i],bfs[j]
self.S[i,j] = self.S[j,i] = S(ibf,jbf)
self.T[i,j] = self.T[j,i] = T(ibf,jbf)
self.V[i,j] = self.V[j,i] = sum(at.Z*V(ibf,jbf,at.r) for at in geo)
return