def para(gobj, mo10, mo_coeff, mo_occ, qed_fac=1):
mol = gobj.mol
effspin = mol.spin * .5
muB = .5 # Bohr magneton
#qed_fac = (nist.G_ELECTRON - 1)
orboa = mo_coeff[0][:,mo_occ[0]>0]
orbob = mo_coeff[1][:,mo_occ[1]>0]
dm0a = numpy.dot(orboa, orboa.T)
dm0b = numpy.dot(orbob, orbob.T)
dm10a = [reduce(numpy.dot, (mo_coeff[0], x, orboa.T)) for x in mo10[0]]
dm10b = [reduce(numpy.dot, (mo_coeff[1], x, orbob.T)) for x in mo10[1]]
dm10a = numpy.asarray([x-x.T for x in dm10a])
dm10b = numpy.asarray([x-x.T for x in dm10b])
hso1e = uhf_g.make_h01_soc1e(gobj, mo_coeff, mo_occ, qed_fac)
gpara1e =-numpy.einsum('xji,yij->xy', dm10a, hso1e)
gpara1e+= numpy.einsum('xji,yij->xy', dm10b, hso1e)
gpara1e *= 1./effspin / muB
_write(gobj, align(gpara1e)[0], 'SOC(1e)/OZ')
if gobj.para_soc2e:
gpara2e = gobj.make_para_soc2e((dm0a,dm0b), (dm10a,dm10b), qed_fac)
_write(gobj, align(gpara2e)[0], 'SOC(2e)/OZ')
else:
gpara2e = 0
gpara = gpara1e + gpara2e
return gpara
def para(gobj, mo10, mo_coeff, mo_occ, qed_fac=1):
mol = gobj.mol
effspin = mol.spin * .5
muB = .5 # Bohr magneton
#qed_fac = (nist.G_ELECTRON - 1)
orboa = mo_coeff[0][:,mo_occ[0]>0]
orbob = mo_coeff[1][:,mo_occ[1]>0]
dm0a = numpy.dot(orboa, orboa.T)
dm0b = numpy.dot(orbob, orbob.T)
dm10a = [reduce(numpy.dot, (mo_coeff[0], x, orboa.T)) for x in mo10[0]]
dm10b = [reduce(numpy.dot, (mo_coeff[1], x, orbob.T)) for x in mo10[1]]
dm10a = numpy.asarray([x-x.T for x in dm10a])
dm10b = numpy.asarray([x-x.T for x in dm10b])
hso1e = uhf_g.make_h01_soc1e(gobj, mo_coeff, mo_occ, qed_fac)
gpara1e =-numpy.einsum('xji,yij->xy', dm10a, hso1e)
gpara1e+= numpy.einsum('xji,yij->xy', dm10b, hso1e)
gpara1e *= 1./effspin / muB
_write(gobj, align(gpara1e)[0], 'SOC(1e)/OZ')
if gobj.para_soc2e:
gpara2e = gobj.make_para_soc2e((dm0a,dm0b), (dm10a,dm10b), qed_fac)
_write(gobj, align(gpara2e)[0], 'SOC(2e)/OZ')
else:
gpara2e = 0
gpara = gpara1e + gpara2e
return gpara