def get_fock(nmrobj, dm0=None, gauge_orig=None):
'''First order Fock matrix wrt external magnetic field'''
if dm0 is None: dm0 = nmrobj._scf.make_rdm1()
if gauge_orig is None: gauge_orig = nmrobj.gauge_orig
mol = nmrobj.mol
if gauge_orig is None:
log = logger.Logger(nmrobj.stdout, nmrobj.verbose)
log.debug('First-order GIAO Fock matrix')
mf = nmrobj._scf
ni = mf._numint
omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, spin=mol.spin)
mem_now = lib.current_memory()[0]
max_memory = max(2000, mf.max_memory * .9 - mem_now)
# Attach mo_coeff and mo_occ to improve get_vxc_giao efficiency
dm0 = lib.tag_array(dm0, mo_coeff=mf.mo_coeff, mo_occ=mf.mo_occ)
h1 = -get_vxc_giao(ni,
mol,
mf.grids,
mf.xc,
dm0,
max_memory=max_memory,
verbose=nmrobj.verbose)
intor = mol._add_suffix('int2e_ig1')
if abs(hyb) > 1e-10:
vj, vk = rhf_nmr.get_jk(mol, dm0)
h1 += vj[0] + vj[1] - hyb * vk
if abs(omega) > 1e-10:
with mol.with_range_coulomb(omega):
h1 -= (alpha - hyb) * rhf_nmr.get_jk(mol, dm0)[1]
else:
vj = _vhf.direct_mapdm(intor, 'a4ij', 'lk->s1ij', dm0, 3, mol._atm,
mol._bas, mol._env)
h1 -= vj[0] + vj[1]
h1 -= .5 * mol.intor('int1e_giao_irjxp', 3)
h1 -= mol.intor_asymmetric('int1e_ignuc', 3)
if mol.has_ecp():
h1 -= mol.intor_asymmetric('ECPscalar_ignuc', 3)
h1 -= mol.intor('int1e_igkin', 3)
else:
with mol.with_common_origin(gauge_orig):
h1 = -.5 * mol.intor('int1e_cg_irxp', 3)
h1 = (h1, h1)
if nmrobj.chkfile:
lib.chkfile.dump(nmrobj.chkfile, 'nmr/h1', h1)
return h1
def make_h10giao(mol, dm0):
vj, vk = rhf_nmr.get_jk(mol, dm0)
h1 = vj[0] + vj[1] - vk
h1 -= mol.intor_asymmetric('int1e_ignuc', 3)
if mol.has_ecp():
h1 -= mol.intor_asymmetric('ECPscalar_ignuc', 3)
h1 -= mol.intor('int1e_igkin', 3)
return h1
def make_h10giao(mol, dm0):
vj, vk = rhf_nmr.get_jk(mol, dm0)
h1 = vj[0] + vj[1] - vk
h1 -= mol.intor_asymmetric('int1e_ignuc', 3)
if mol.has_ecp():
h1 -= mol.intor_asymmetric('ECPscalar_ignuc', 3)
h1 -= mol.intor('int1e_igkin', 3)
return h1
def get_fock(nmrobj, dm0=None, gauge_orig=None):
'''First order Fock matrix wrt external magnetic field'''
if dm0 is None: dm0 = nmrobj._scf.make_rdm1()
if gauge_orig is None: gauge_orig = nmrobj.gauge_orig
mol = nmrobj.mol
if gauge_orig is None:
log = logger.Logger(nmrobj.stdout, nmrobj.verbose)
log.debug('First-order GIAO Fock matrix')
mf = nmrobj._scf
ni = mf._numint
omega, alpha, hyb = ni.rsh_and_hybrid_coeff(mf.xc, spin=mol.spin)
mem_now = lib.current_memory()[0]
max_memory = max(2000, mf.max_memory*.9-mem_now)
# Attach mo_coeff and mo_occ to improve get_vxc_giao efficiency
dm0 = lib.tag_array(dm0, mo_coeff=mf.mo_coeff, mo_occ=mf.mo_occ)
h1 = -get_vxc_giao(ni, mol, mf.grids, mf.xc, dm0,
max_memory=max_memory, verbose=nmrobj.verbose)
intor = mol._add_suffix('int2e_ig1')
if abs(hyb) > 1e-10:
vj, vk = rhf_nmr.get_jk(mol, dm0)
h1 += vj[0] + vj[1] - hyb * vk
if abs(omega) > 1e-10:
with mol.with_range_coulomb(omega):
h1 -= (alpha-hyb) * rhf_nmr.get_jk(mol, dm0)[1]
else:
vj = _vhf.direct_mapdm(intor, 'a4ij', 'lk->s1ij',
dm0, 3, mol._atm, mol._bas, mol._env)
h1 -= vj[0] + vj[1]
h1 -= .5 * mol.intor('int1e_giao_irjxp', 3)
h1 -= mol.intor_asymmetric('int1e_ignuc', 3)
if mol.has_ecp():
h1 -= mol.intor_asymmetric('ECPscalar_ignuc', 3)
h1 -= mol.intor('int1e_igkin', 3)
else:
with mol.with_common_origin(gauge_orig):
h1 = -.5 * mol.intor('int1e_cg_irxp', 3)
h1 = (h1, h1)
if nmrobj.chkfile:
lib.chkfile.dump(nmrobj.chkfile, 'nmr/h1', h1)
return h1
def make_h10(self, mol=None, dm0=None, gauge_orig=None):
if mol is None: mol = self.mol
if dm0 is None: dm0 = self._scf.make_rdm1()
if gauge_orig is None: gauge_orig = self.gauge_orig
if gauge_orig is None:
log = logger.Logger(self.stdout, self.verbose)
log.debug('First-order GIAO Fock matrix')
h1 = -.5 * mol.intor('int1e_giao_irjxp', 3)
h1 -= mol.intor_asymmetric('int1e_ignuc', 3)
h1 -= mol.intor('int1e_igkin', 3)
mf = self._scf
ni = mf._numint
hyb = ni.hybrid_coeff(mf.xc, spin=mol.spin)
mem_now = lib.current_memory()[0]
max_memory = max(2000, mf.max_memory * .9 - mem_now)
# Attach mo_coeff and mo_occ to improve get_vxc_giao efficiency
dm0 = lib.tag_array(dm0, mo_coeff=mf.mo_coeff, mo_occ=mf.mo_occ)
h1 -= get_vxc_giao(ni,
mol,
mf.grids,
mf.xc,
dm0,
max_memory=max_memory,
verbose=self.verbose)
intor = mol._add_suffix('int2e_ig1')
if abs(hyb) > 1e-10:
vj, vk = rhf_nmr.get_jk(mol, dm0)
h1 += vj - .5 * hyb * vk
else:
vj = _vhf.direct_mapdm(intor, 'a4ij', 'lk->s1ij', dm0, 3,
mol._atm, mol._bas, mol._env)
h1 -= vj
else:
mol.set_common_origin(gauge_orig)
h1 = -.5 * mol.intor('int1e_cg_irxp', 3)
lib.chkfile.dump(self.chkfile, 'nmr/h1', h1)
return h1
