def test_ibo_PM(self):
mf = scf.RHF(mol).run()
b = ibo.ibo(mol, mf.mo_coeff[:,mf.mo_occ>0], locmethod='PM', exponent=4).kernel()
pop = pipek.atomic_pops(mol, b)
z = numpy.einsum('xii,xii->', pop, pop)
self.assertAlmostEqual(z, 3.9201797890974261, 5)
b = ibo.ibo(mol, mf.mo_coeff[:,mf.mo_occ>0], locmethod='PM', exponent=2).kernel()
pop = pipek.atomic_pops(mol, b)
z = numpy.einsum('xii,xii->', pop, pop)
self.assertAlmostEqual(z, 3.9201797890974261, 5)
def test_ibo(self):
mf = scf.RHF(mol).run()
b = ibo.ibo(mol, mf.mo_coeff[:,mf.mo_occ>0], exponent=4)
s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
self.assertTrue(abs(s_b.diagonal() - 1).max() < 1e-9)
pop = pipek.atomic_pops(mol, b)
z = numpy.einsum('xii,xii->', pop, pop)
self.assertAlmostEqual(z, 4.0663610846219127, 5)
b = ibo.ibo(mol, mf.mo_coeff[:,mf.mo_occ>0], exponent=2)
s_b = reduce(numpy.dot, (b.T, mf.get_ovlp(), b))
self.assertTrue(abs(s_b.diagonal() - 1).max() < 1e-9)
pop = pipek.atomic_pops(mol, b)
z = numpy.einsum('xii,xii->', pop, pop)
self.assertAlmostEqual(z, 4.0663609732471571, 5)
def localizeValence(mf, mo_coeff, method="iao"):
if (method == "iao"):
return iao.iao(mf.mol, mo_coeff)
elif (method == "ibo"):
a = iao.iao(mf.mol, mo_coeff)
a = lo.vec_lowdin(a, mf.get_ovlp())
return ibo.ibo(mf.mol, mo_coeff, iaos=a)
elif (method == "boys"):
return boys.Boys(mf.mol).kernel(mo_coeff)
elif (method == "er"):
return edmiston.ER(mf.mol).kernel(mo_coeff)
def localizeAllElectron(mf, method="lowdin"):
if (method == "lowdin"):
return fractional_matrix_power(mf.get_ovlp(), -0.5).T
elif (method == "pm"):
return pipek.PM(mf.mol).kernel(mf.mo_coeff)
elif (method == "boys"):
return boys.Boys(mf.mol).kernel(mf.mo_coeff)
elif (method == "er"):
return edmiston.ER(mf.mol).kernel(mf.mo_coeff)
elif (method == "iao"):
return iao.iao(mf.mol, mf.mo_coeff)
elif (method == "ibo"):
a = iao.iao(mf.mol, mf.mo_coeff)
a = lo.vec_lowdin(a, mf.get_ovlp())
return ibo.ibo(mf.mol, mf.mo_coeff, iaos=a)
def pm2(mol, mo_coeff):
return ibo.ibo(mol, mo_coeff, locmethod='PM', exponent=4)
