def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None):
dr = hf.unpack_uniq_var(dx, mo_occ)
if WITH_EX_EY_DEGENERACY:
mol = self._scf.mol
if mol.symmetry and mol.groupname in ('Dooh', 'Coov'):
orbsym = hf_symm.get_orbsym(mol, mo_coeff)
_force_Ex_Ey_degeneracy_(dr, orbsym)
return numpy.dot(u0, expmat(dr))
def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None):
dr = hf.unpack_uniq_var(dx, mo_occ)
if WITH_EX_EY_DEGENERACY:
mol = self._scf.mol
if mol.symmetry and mol.groupname in ('Dooh', 'Coov'):
orbsym = scf.ghf_symm.get_orbsym(mol, mo_coeff)
_force_Ex_Ey_degeneracy_(dr, orbsym)
return numpy.dot(u0, expmat(dr))
def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None):
nmo = mo_occ.size
nocc = numpy.count_nonzero(mo_occ)
nvir = nmo - nocc
dx = dx.reshape(nvir, nocc)
dx_aa = dx[::2, ::2]
dr_aa = hf.unpack_uniq_var(dx_aa.ravel, mo_occ[::2])
u = numpy.zeros((nmo, nmo), dtype=dr_aa.dtype)
# Allows only the rotation within the up-up space and down-down space
u[::2, ::2] = u[1::2, 1::2] = expmat(dr_aa)
return numpy.dot(u0, u)
def unpack_uniq_var (self, x):
return hf.unpack_uniq_var (x, self.mo_occ)
def update_rotate_matrix(self, dx, mo_occ, u0=1, mo_coeff=None):
dr = hf.unpack_uniq_var(dx, mo_occ)
return numpy.dot(u0, expmat(dr))
def _rotate_mo(mo_coeff, mo_occ, dx):
dr = hf.unpack_uniq_var(dx, mo_occ)
u = newton_ah.expmat(dr)
return numpy.dot(mo_coeff, u)
def _rotate_mo(mo_coeff, mo_occ, dx):
dr = hf.unpack_uniq_var(dx, mo_occ)
u = newton_ah.expmat(dr)
return numpy.dot(mo_coeff, u)