def kernel(self, mo1=None):
if len(self.nuc_pair) == 0:
return
cput0 = (time.clock(), time.time())
self.check_sanity()
self.dump_flags()
mol = self.mol
dm0 = self._scf.make_rdm1()
mo_coeff = self._scf.mo_coeff
mo_occ = self._scf.mo_occ
ssc_dia = self.make_dso(mol, dm0)
if mo1 is None:
mo1 = self.mo10 = self.solve_mo1()[0]
ssc_pso = self.make_pso(mol, mo1, mo_coeff, mo_occ)
e11 = ssc_dia + ssc_pso
if self.with_fcsd:
ssc_fcsd = self.make_fcsd(self.nuc_pair)
e11 += ssc_fcsd
elif self.with_fc:
ssc_fc = self.make_fc(self.nuc_pair)
e11 += ssc_fc
logger.timer(self, 'spin-spin coupling', *cput0)
if self.verbose > logger.QUIET:
nuc_mag = .5 * (nist.E_MASS / nist.PROTON_MASS) # e*hbar/2m
au2Hz = nist.HARTREE2J / nist.PLANCK
#logger.debug('Unit AU -> Hz %s', au2Hz*nuc_mag**2)
iso_ssc = au2Hz * nuc_mag**2 * numpy.einsum('kii->k', e11) / 3
natm = mol.natm
ktensor = numpy.zeros((natm, natm))
for k, (i, j) in enumerate(self.nuc_pair):
ktensor[i, j] = ktensor[j, i] = iso_ssc[k]
if self.verbose >= logger.DEBUG:
_write(self.stdout, ssc_dia[k]+ssc_para[k],
'\nSSC E11 between %d %s and %d %s' \
% (i, self.mol.atom_symbol(i),
j, self.mol.atom_symbol(j)))
# _write(self.stdout, ssc_dia [k], 'dia-magnetism')
# _write(self.stdout, ssc_para[k], 'para-magnetism')
gyro = [
get_nuc_g_factor(mol.atom_symbol(ia)) for ia in range(natm)
]
jtensor = numpy.einsum('ij,i,j->ij', ktensor, gyro, gyro)
label = [
'%2d %-2s' % (ia, mol.atom_symbol(ia)) for ia in range(natm)
]
logger.note(self, 'Reduced spin-spin coupling constant K (Hz)')
tools.dump_mat.dump_tri(self.stdout, ktensor, label)
logger.info(self, '\nNuclear g factor %s', gyro)
logger.note(self, 'Spin-spin coupling constant J (Hz)')
tools.dump_mat.dump_tri(self.stdout, jtensor, label)
return e11
def kernel(self, mo1=None):
if len(self.nuc_pair) == 0:
return
cput0 = (time.clock(), time.time())
self.check_sanity()
self.dump_flags()
mol = self.mol
dm0 = self._scf.make_rdm1()
mo_coeff = self._scf.mo_coeff
mo_occ = self._scf.mo_occ
ssc_dia = self.make_dso(mol, dm0)
if mo1 is None:
mo1 = self.mo10 = self.solve_mo1()[0]
ssc_pso = self.make_pso(mol, mo1, mo_coeff, mo_occ)
e11 = ssc_dia + ssc_pso
if self.with_fcsd:
ssc_fcsd = self.make_fcsd(self.nuc_pair)
e11 += ssc_fcsd
elif self.with_fc:
ssc_fc = self.make_fc(self.nuc_pair)
e11 += ssc_fc
logger.timer(self, 'spin-spin coupling', *cput0)
if self.verbose > logger.QUIET:
nuc_mag = .5 * (nist.E_MASS/nist.PROTON_MASS) # e*hbar/2m
au2Hz = nist.HARTREE2J / nist.PLANCK
#logger.debug('Unit AU -> Hz %s', au2Hz*nuc_mag**2)
iso_ssc = au2Hz * nuc_mag ** 2 * numpy.einsum('kii->k', e11) / 3
natm = mol.natm
ktensor = numpy.zeros((natm,natm))
for k, (i, j) in enumerate(self.nuc_pair):
ktensor[i,j] = ktensor[j,i] = iso_ssc[k]
if self.verbose >= logger.DEBUG:
_write(self.stdout, ssc_dia[k]+ssc_para[k],
'\nSSC E11 between %d %s and %d %s' \
% (i, self.mol.atom_symbol(i),
j, self.mol.atom_symbol(j)))
# _write(self.stdout, ssc_dia [k], 'dia-magnetism')
# _write(self.stdout, ssc_para[k], 'para-magnetism')
gyro = rhf_ssc._atom_gyro_list(mol)
jtensor = numpy.einsum('ij,i,j->ij', ktensor, gyro, gyro)
label = ['%2d %-2s'%(ia, mol.atom_symbol(ia)) for ia in range(natm)]
logger.note(self, 'Reduced spin-spin coupling constant K (Hz)')
tools.dump_mat.dump_tri(self.stdout, ktensor, label)
logger.info(self, '\nNuclear g factor %s', gyro)
logger.note(self, 'Spin-spin coupling constant J (Hz)')
tools.dump_mat.dump_tri(self.stdout, jtensor, label)
return e11