def update_rotate_matrix(self, dx, u0=1):
if isinstance(u0, int) and u0 == 1:
u0 = (1,1)
dr = self.unpack_uniq_var(dx)
ua = numpy.dot(u0[0], expmat(dr[0]))
ub = numpy.dot(u0[1], expmat(dr[1]))
return (ua, ub)
def update_rotate_matrix(self, dx, u0):
if isinstance(u0, int) and u0 == 1:
u0 = (1,1)
dr = self.unpack_uniq_var(dx)
ua = numpy.dot(u0[0], mc1step.expmat(dr[0]))
ub = numpy.dot(u0[1], mc1step.expmat(dr[1]))
return (ua, ub)
def update_rotate_matrix(self, dx, u0=1):
dr = self.unpack_uniq_var(dx)
dr = _symmetrize(dr, self.orbsym, self.mol.groupname)
return numpy.dot(u0, mc1step.expmat(dr))