def para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None):
'''Part of rotational g-tensors from the first order wavefunctions. Unit
hbar/mu_N is not included. This part may be different to the conventional
para-magnetic contributions of rotational g-tensors.
'''
mol = magobj.mol
im, mass_center = inertia_tensor(mol)
if gauge_orig is None:
# The first order Hamiltonian for rotation part is the same to the
# first order Hamiltonian for magnetic field except a factor of 2. It can
# be computed using the magnetizability code.
mag_para = rhf_mag.para(magobj, gauge_orig, h1, s1, with_cphf) * 2
else:
mf = magobj._scf
mo_energy = mf.mo_energy
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
orbo = mo_coeff[:,mo_occ>0]
# for magnetic field
with mol.with_common_origin(mass_center):
h10 = .5 * mol.intor('int1e_cg_irxp', 3)
h10 = lib.einsum('xpq,pi,qj->xij', h10, mo_coeff.conj(), orbo)
# for rotation part
with mol.with_common_origin(gauge_orig):
h01 = -mol.intor('int1e_cg_irxp', 3)
h01 = lib.einsum('xpq,pi,qj->xij', h01, mo_coeff.conj(), orbo)
s10 = numpy.zeros_like(h10)
mo10 = rhf_nmr._solve_mo1_uncoupled(mo_energy, mo_occ, h10, s10)[0]
mag_para = numpy.einsum('xji,yji->xy', mo10.conj(), h01)
mag_para = (mag_para + mag_para.conj()) * 2 # *2 for double occupancy
mag_para = _safe_solve(im, mag_para)
# unit = hbar/mu_N, mu_N is nuclear magneton
unit = -2 * nist.PROTON_MASS_AU
return mag_para * unit
def para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None):
'''Part of rotational g-tensors from the first order wavefunctions. Unit
hbar/mu_N is not included. This part may be different to the conventional
para-magnetic contributions of rotational g-tensors.
'''
mol = magobj.mol
im, mass_center = inertia_tensor(mol)
if gauge_orig is None:
# The first order Hamiltonian for rotation part is the same to the
# first order Hamiltonian for magnetic field except a factor of 2. It can
# be computed using the magnetizability code.
mag_para = rhf_mag.para(magobj, gauge_orig, h1, s1, with_cphf) * 2
else:
mf = magobj._scf
mo_energy = mf.mo_energy
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
orbo = mo_coeff[:,mo_occ>0]
# for magnetic field
with mol.with_common_origin(mass_center):
h10 = .5 * mol.intor('int1e_cg_irxp', 3)
h10 = lib.einsum('xpq,pi,qj->xij', h10, mo_coeff.conj(), orbo)
# for rotation part
with mol.with_common_origin(gauge_orig):
h01 = -mol.intor('int1e_cg_irxp', 3)
h01 = lib.einsum('xpq,pi,qj->xij', h01, mo_coeff.conj(), orbo)
s10 = numpy.zeros_like(h10)
mo10 = rhf_nmr._solve_mo1_uncoupled(mo_energy, mo_occ, h10, s10)[0]
mag_para = numpy.einsum('xji,yji->xy', mo10.conj(), h01)
mag_para = (mag_para + mag_para.conj()) * 2 # *2 for double occupancy
mag_para = _safe_solve(im, mag_para)
# unit = hbar/mu_N, mu_N is nuclear magneton
unit = -2 * nist.PROTON_MASS_AU
return mag_para * unit