def dia(self, mol=None, dm0=None, gauge_orig=None, shielding_nuc=None):
if mol is None: mol = self.mol
if dm0 is None: dm0 = self._scf.make_rdm1()
if not (isinstance(dm0, numpy.ndarray) and dm0.ndim == 2):
# spin-traced 1pdm
dm0 = dm0[0] + dm0[1]
return rhf_nmr.dia(mol, dm0, gauge_orig, shielding_nuc)
def dia(nsrobj, gauge_orig=None, shielding_nuc=None, dm0=None):
'''Diamagnetic part of NSR tensors.
'''
if shielding_nuc is None: shielding_nuc = nsrobj.shielding_nuc
if dm0 is None: dm0 = nsrobj._scf.make_rdm1()
mol = nsrobj.mol
im, mass_center = inertia_tensor(mol)
if gauge_orig is None:
ao_coords = rhf_mag._get_ao_coords(mol)
# Eq. (34) of JCP, 105, 2804
nsr_dia = rhf_nmr.dia(nsrobj, gauge_orig, shielding_nuc, dm0)
for n, atm_id in enumerate(shielding_nuc):
coord = mol.atom_coord(atm_id)
with mol.with_common_origin(coord):
with mol.with_rinv_origin(coord):
# a11part = (B dot) -1/2 frac{\vec{r}_N}{r_N^3} r_N (dot mu)
h11 = mol.intor('int1e_cg_a11part', comp=9)
e11 = numpy.einsum('xpq,qp->x', h11, dm0).reshape(3, 3)
nsr_dia[n] -= e11 - numpy.eye(3) * e11.trace()
nsr_dia[n] *= 2
else:
nsr_dia = []
for n, atm_id in enumerate(shielding_nuc):
coord = mol.atom_coord(atm_id)
with mol.with_rinv_origin(coord):
with mol.with_common_origin(gauge_orig):
# a11part = (B dot) -1/2 frac{\vec{r}_N}{r_N^3} (r-R_c) (dot mu)
h11 = mol.intor('int1e_cg_a11part', comp=9)
e11 = numpy.einsum('xpq,qp->x', h11, dm0).reshape(3, 3)
with mol.with_common_origin(coord):
# a11part = (B dot) -1/2 frac{\vec{r}_N}{r_N^3} r_N (dot mu)
h11 = mol.intor('int1e_cg_a11part', comp=9)
# e11 ~ (B dot) -1/2 frac{\vec{r}_N}{r_N^3} (R_N-R_c) (dot mu)
e11 -= numpy.einsum('xpq,qp->x', h11, dm0).reshape(3, 3)
e11 = e11 - numpy.eye(3) * e11.trace()
nsr_dia.append(e11)
nsr_dia = _safe_solve(im, numpy.asarray(nsr_dia))
unit = _atom_gyro_list(mol)[shielding_nuc] * nist.ALPHA**2
return numpy.einsum('ixy,i->ixy', nsr_dia, unit)
def dia(nmrobj, gauge_orig=None, shielding_nuc=None, dm0=None):
if dm0 is None: dm0 = nmrobj._scf.make_rdm1()
if not (isinstance(dm0, numpy.ndarray) and dm0.ndim == 2):
dm0 = dm0[0] + dm0[1]
return rhf_nmr.dia(nmrobj, gauge_orig, shielding_nuc, dm0)
def dia(mol, dm0, gauge_orig=None, shielding_nuc=None):
if not (isinstance(dm0, numpy.ndarray) and dm0.ndim == 2):
dm0 = dm0[0] + dm0[1]
return rhf_nmr.dia(mol, dm0, gauge_orig, shielding_nuc)
def dia(nmrobj, gauge_orig=None, shielding_nuc=None, dm0=None):
if dm0 is None: dm0 = nmrobj._scf.make_rdm1()
if not (isinstance(dm0, numpy.ndarray) and dm0.ndim == 2):
dm0 = dm0[0] + dm0[1]
return rhf_nmr.dia(nmrobj, gauge_orig, shielding_nuc, dm0)
