def solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None,
h1=None, s1=None, with_cphf=None):
if with_cphf is None:
with_cphf = nmrobj.cphf
libxc = nmrobj._scf._numint.libxc
with_cphf = with_cphf and libxc.is_hybrid_xc(nmrobj._scf.xc)
return rhf_nmr.solve_mo1(nmrobj, mo_energy, mo_coeff, mo_occ,
h1, s1, with_cphf)
def solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None,
h1=None, s1=None, with_cphf=None):
if with_cphf is None:
with_cphf = nmrobj.cphf
libxc = nmrobj._scf._numint.libxc
with_cphf = with_cphf and libxc.is_hybrid_xc(nmrobj._scf.xc)
return rhf_nmr.solve_mo1(nmrobj, mo_energy, mo_coeff, mo_occ,
h1, s1, with_cphf)
def para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None):
'''Paramagnetic susceptibility tensor
Kwargs:
h1: (3,nmo,nocc) array
First order Fock matrix in MO basis.
s1: (3,nmo,nocc) array
First order overlap matrix in MO basis.
with_cphf : boolean or function(dm_mo) => v1_mo
If a boolean value is given, the value determines whether CPHF
equation will be solved or not. The induced potential will be
generated by the function gen_vind.
If a function is given, CPHF equation will be solved, and the
given function is used to compute induced potential
'''
log = logger.Logger(magobj.stdout, magobj.verbose)
cput1 = (time.clock(), time.time())
mol = magobj.mol
mf = magobj._scf
mo_energy = mf.mo_energy
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
occidx = mo_occ > 0
orbo = mo_coeff[:, occidx]
if h1 is None:
# Imaginary part of F10
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
h1 = lib.einsum('xpq,pi,qj->xij', magobj.get_fock(dm0, gauge_orig),
mo_coeff.conj(), orbo)
if s1 is None:
# Imaginary part of S10
s1 = lib.einsum('xpq,pi,qj->xij', magobj.get_ovlp(mol, gauge_orig),
mo_coeff.conj(), orbo)
cput1 = log.timer('first order Fock matrix', *cput1)
with_cphf = magobj.cphf
mo1, mo_e1 = rhf_nmr.solve_mo1(magobj, mo_energy, mo_coeff, mo_occ, h1, s1,
with_cphf)
cput1 = logger.timer(magobj, 'solving mo1 eqn', *cput1)
mag_para = numpy.einsum('yji,xji->xy', mo1, h1)
mag_para -= numpy.einsum('yji,xji,i->xy', mo1, s1, mo_energy[occidx])
# + c.c.
mag_para = mag_para + mag_para.conj()
mag_para -= numpy.einsum('xij,yij->xy', s1[:, occidx], mo_e1)
# *2 for double occupancy.
mag_para *= 2
return -mag_para
def para(magobj, gauge_orig=None, h1=None, s1=None, with_cphf=None):
'''Paramagnetic susceptibility tensor
Kwargs:
h1: (3,nmo,nocc) array
First order Fock matrix in MO basis.
s1: (3,nmo,nocc) array
First order overlap matrix in MO basis.
with_cphf : boolean or function(dm_mo) => v1_mo
If a boolean value is given, the value determines whether CPHF
equation will be solved or not. The induced potential will be
generated by the function gen_vind.
If a function is given, CPHF equation will be solved, and the
given function is used to compute induced potential
'''
log = logger.Logger(magobj.stdout, magobj.verbose)
cput1 = (time.clock(), time.time())
mol = magobj.mol
mf = magobj._scf
mo_energy = mf.mo_energy
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
occidx = mo_occ > 0
orbo = mo_coeff[:,occidx]
if h1 is None:
# Imaginary part of F10
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
h1 = lib.einsum('xpq,pi,qj->xij', magobj.get_fock(dm0, gauge_orig),
mo_coeff.conj(), orbo)
if s1 is None:
# Imaginary part of S10
s1 = lib.einsum('xpq,pi,qj->xij', magobj.get_ovlp(mol, gauge_orig),
mo_coeff.conj(), orbo)
cput1 = log.timer('first order Fock matrix', *cput1)
with_cphf = magobj.cphf
mo1, mo_e1 = rhf_nmr.solve_mo1(magobj, mo_energy, mo_coeff, mo_occ,
h1, s1, with_cphf)
cput1 = logger.timer(magobj, 'solving mo1 eqn', *cput1)
mag_para = numpy.einsum('yji,xji->xy', mo1, h1)
mag_para-= numpy.einsum('yji,xji,i->xy', mo1, s1, mo_energy[occidx])
# + c.c.
mag_para = mag_para + mag_para.conj()
mag_para-= numpy.einsum('xij,yij->xy', s1[:,occidx], mo_e1)
# *2 for double occupancy.
mag_para *= 2
return -mag_para
def solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None,
h1=None, s1=None, with_cphf=None):
if with_cphf is None:
with_cphf = nmrobj.cphf
# vind for DHF for first order equations
if with_cphf and not callable(with_cphf):
mf = nmrobj._scf
if mo_coeff is None: mo_coeff = mf.mo_coeff
if mo_occ is None: mo_occ = mf.mo_occ
with_cphf = gen_vind(mf, mo_coeff, mo_occ)
return rhf_nmr.solve_mo1(nmrobj, mo_energy, mo_coeff, mo_occ,
h1, s1, with_cphf)
def solve_mo1(nmrobj, mo_energy=None, mo_coeff=None, mo_occ=None,
h1=None, s1=None, with_cphf=None):
if with_cphf is None:
with_cphf = nmrobj.cphf
# vind for DHF for first order equations
if with_cphf and not callable(with_cphf):
mf = nmrobj._scf
if mo_coeff is None: mo_coeff = mf.mo_coeff
if mo_occ is None: mo_occ = mf.mo_occ
with_cphf = gen_vind(mf, mo_coeff, mo_occ)
return rhf_nmr.solve_mo1(nmrobj, mo_energy, mo_coeff, mo_occ,
h1, s1, with_cphf)