def hop_rhf2uhf(x1):
x1 = _unpack(x1, mo_occ)
dmvo = []
for k in range(nkpts):
# *2 for double occupancy
dm1 = reduce(numpy.dot, (orbv[k], x1[k]*2, orbo[k].T.conj()))
dmvo.append(dm1 + dm1.T.conj())
dmvo = lib.asarray(dmvo)
v1ao = vresp1(dmvo)
x2 = [0] * nkpts
for k in range(nkpts):
x2[k] = numpy.einsum('ps,sq->pq', fvv[k], x1[k])
x2[k]-= numpy.einsum('ps,rp->rs', foo[k], x1[k])
x2[k]+= reduce(numpy.dot, (orbv[k].T.conj(), v1ao[k], orbo[k]))
# The displacement x2 corresponds to the response of rotation for bra.
# Hessian*x also provides the rotation for ket which equals to
# x2.T.conj(). The overall displacement is x2 + x2.T.conj(). This is
# the reason of x2.real below
return numpy.hstack([x.real.ravel() for x in x2])
def hop_rhf2uhf(x1):
x1 = _unpack(x1, mo_occ)
dmvo = []
for k in range(nkpts):
# *2 for double occupancy
dm1 = reduce(numpy.dot, (orbv[k], x1[k] * 2, orbo[k].T.conj()))
dmvo.append(dm1 + dm1.T.conj())
dmvo = lib.asarray(dmvo)
v1ao = vresp1(dmvo)
x2 = [0] * nkpts
for k in range(nkpts):
x2[k] = numpy.einsum('ps,sq->pq', fvv[k], x1[k])
x2[k] -= numpy.einsum('ps,rp->rs', foo[k], x1[k])
x2[k] += reduce(numpy.dot, (orbv[k].T.conj(), v1ao[k], orbo[k]))
# The displacement x2 corresponds to the response of rotation for bra.
# Hessian*x also provides the rotation for ket which equals to
# x2.T.conj(). The overall displacement is x2 + x2.T.conj(). This is
# the reason of x2.real below
return numpy.hstack([x.real.ravel() for x in x2])