def getK(Ints,D):
"Form the exchange operator corresponding to a density matrix D"
nbf = D.shape[0]
D1d = reshape(D,(nbf*nbf,)) #1D version of Dens
K = zeros((nbf,nbf),'d')
for i in xrange(nbf):
for j in xrange(i+1):
if sorted:
temp = kints[i,j]
else:
temp = fetch_kints(Ints,i,j,nbf)
K[i,j] = dot(temp,D1d)
K[j,i] = K[i,j]
return K
def get2JmK(Ints,D):
"Form the 2J-K integrals corresponding to a density matrix D"
nbf = D.shape[0]
D1d = reshape(D,(nbf*nbf,)) #1D version of Dens
G = zeros((nbf,nbf),'d')
for i in xrange(nbf):
for j in xrange(i+1):
if sorted:
temp = 2*jints[i,j]-kints[i,j]
else:
temp = 2*fetch_jints(Ints,i,j,nbf)-fetch_kints(Ints,i,j,nbf)
G[i,j] = dot(temp,D1d)
G[j,i] = G[i,j]
return G
def getJ(Ints,D):
"Form the Coulomb operator corresponding to a density matrix D"
nbf = D.shape[0]
D1d = reshape(D,(nbf*nbf,)) #1D version of Dens
J = zeros((nbf,nbf),'d')
for i in xrange(nbf):
for j in xrange(i+1):
if sorted:
temp = jints[i,j]
else:
temp = fetch_jints(Ints,i,j,nbf)
J[i,j] = dot(temp,D1d)
J[j,i] = J[i,j]
return J