def para(mol, mo10, mo_coeff, mo_occ, shielding_nuc=None):
if shielding_nuc is None:
shielding_nuc = range(1, mol.natm + 1)
n4c = mo_coeff.shape[1]
n2c = n4c // 2
msc_para = numpy.zeros((len(shielding_nuc), 3, 3))
para_neg = numpy.zeros((len(shielding_nuc), 3, 3))
para_occ = numpy.zeros((len(shielding_nuc), 3, 3))
h01 = numpy.zeros((3, n4c, n4c), complex)
for n, atm_id in enumerate(shielding_nuc):
mol.set_rinv_origin(mol.atom_coord(atm_id - 1))
t01 = mol.intor('cint1e_sa01sp', 3)
for m in range(3):
h01[m, :n2c, n2c:] = .5 * t01[m]
h01[m, n2c:, :n2c] = .5 * t01[m].conj().T
h01_mo = rhf_nmr._mat_ao2mo(h01, mo_coeff, mo_occ)
for b in range(3):
for m in range(3):
# + c.c.
p = numpy.einsum('ij,ij->i', mo10[b].conj(),
h01_mo[m]).real * 2
msc_para[n, b, m] = p.sum()
para_neg[n, b, m] = p[:n2c].sum()
para_occ[n, b, m] = p[mo_occ > 0].sum()
para_pos = msc_para - para_neg - para_occ
return msc_para, para_pos, para_neg, para_occ
def para(mol, mo10, mo_coeff, mo_occ, shielding_nuc=None):
if shielding_nuc is None:
shielding_nuc = range(1, mol.natm+1)
n4c = mo_coeff.shape[1]
n2c = n4c // 2
msc_para = numpy.zeros((len(shielding_nuc),3,3))
para_neg = numpy.zeros((len(shielding_nuc),3,3))
para_occ = numpy.zeros((len(shielding_nuc),3,3))
h01 = numpy.zeros((3, n4c, n4c), complex)
for n, atm_id in enumerate(shielding_nuc):
mol.set_rinv_origin(mol.atom_coord(atm_id-1))
t01 = mol.intor('cint1e_sa01sp', 3)
for m in range(3):
h01[m,:n2c,n2c:] = .5 * t01[m]
h01[m,n2c:,:n2c] = .5 * t01[m].conj().T
h01_mo = rhf_nmr._mat_ao2mo(h01, mo_coeff, mo_occ)
for b in range(3):
for m in range(3):
# + c.c.
p = numpy.einsum('ij,ij->i', mo10[b].conj(), h01_mo[m]).real * 2
msc_para[n,b,m] = p.sum()
para_neg[n,b,m] = p[:n2c].sum()
para_occ[n,b,m] = p[mo_occ>0].sum()
para_pos = msc_para - para_neg - para_occ
return msc_para, para_pos, para_neg, para_occ
def get_vind(self, mo1):
'''Induced potential'''
mo_coeff = self._scf.mo_coeff
mo_occ = self._scf.mo_occ
dm1 = self.make_rdm1_1(mo1, mo_coeff, mo_occ)
direct_scf_bak, self._scf.direct_scf = self._scf.direct_scf, False
# hermi=1 because dm1 = C^1 C^{0dagger} + C^0 C^{1dagger}
v_ao = self._scf.get_veff(self.mol, dm1, hermi=1)
self._scf.direct_scf = direct_scf_bak
return rhf_nmr._mat_ao2mo(v_ao, mo_coeff, mo_occ)
def get_vind(self, mo1):
'''Induced potential'''
mo_coeff = self._scf.mo_coeff
mo_occ = self._scf.mo_occ
dm1 = self.make_rdm1_1(mo1, mo_coeff, mo_occ)
direct_scf_bak, self._scf.direct_scf = self._scf.direct_scf, False
# hermi=1 because dm1 = C^1 C^{0dagger} + C^0 C^{1dagger}
v_ao = self._scf.get_veff(self.mol, dm1, hermi=1)
self._scf.direct_scf = direct_scf_bak
return rhf_nmr._mat_ao2mo(v_ao, mo_coeff, mo_occ)
def _vind(self, mo1):
mol = self.mol
hyb = pyscf.dft.vxc.hybrid_coeff(self._scf.xc, spin=(mol.spin>0)+1)
if abs(hyb) > 1e-10:
mo_coeff = self._scf.mo_coeff
mo_occ = self._scf.mo_occ
dm1 = self.make_rdm1_1(mo1, mo_coeff, mo_occ)
direct_scf_bak, self._scf.direct_scf = self._scf.direct_scf, False
vj, vk = self._scf.get_jk(self.mol, dm1, hermi=2)
v_ao = -.5 * hyb * vk
self._scf.direct_scf = direct_scf_bak
return rhf_nmr._mat_ao2mo(v_ao, mo_coeff, mo_occ)
else:
nocc = (self._scf.mo_occ>0).sum()
nmo = self._scf.mo_coeff.shape[1]
return numpy.zeros((3,nmo,nocc))
def get_vind(self, mo1):
mol = self.mol
libxc = self._scf._numint.libxc
hyb = libxc.hybrid_coeff(self._scf.xc, spin=(mol.spin > 0) + 1)
if abs(hyb) > 1e-10:
mo_coeff = self._scf.mo_coeff
mo_occ = self._scf.mo_occ
dm1 = self.make_rdm1_1(mo1, mo_coeff, mo_occ)
direct_scf_bak, self._scf.direct_scf = self._scf.direct_scf, False
vj, vk = self._scf.get_jk(self.mol, dm1, hermi=2)
v_ao = -.5 * hyb * vk
self._scf.direct_scf = direct_scf_bak
return rhf_nmr._mat_ao2mo(v_ao, mo_coeff, mo_occ)
else:
nocc = (self._scf.mo_occ > 0).sum()
nmo = self._scf.mo_coeff.shape[1]
return numpy.zeros((3, nmo, nocc))
