def test_boys(self):
idx = numpy.array([17,20,21,22,23,30,36,41,42,47,48,49])-1
loc = boys.Boys(mol)
mo = loc.kernel(mf.mo_coeff[:,idx])
dip = boys.dipole_integral(mol, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 98.670988758151907, 4)
mo = loc.kernel(mf.mo_coeff[:,idx+1])
dip = boys.dipole_integral(mol, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 27.481320331665497, 4)
def test_boys(self):
idx = numpy.array([17,20,21,22,23,30,36,41,42,47,48,49])-1
loc = boys.Boys(mol)
mo = loc.kernel(mf.mo_coeff[:,idx])
dip = boys.dipole_integral(mol, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 98.670988758151907, 9)
mo = loc.kernel(mf.mo_coeff[:,idx+1])
dip = boys.dipole_integral(mol, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 27.481320331665497, 9)
def test_edmiston(self):
idx = range(1, 5)
loc = edmiston.EdmistonRuedenberg(h2o)
mo = loc.kernel(mf_h2o.mo_coeff[:, idx])
dip = boys.dipole_integral(h2o, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 17.96309963411759, 4)
def test_edmiston(self):
idx = range(1, 5)
loc = edmiston.EdmistonRuedenberg(h2o)
mo = loc.kernel(mf_h2o.mo_coeff[:,idx])
dip = boys.dipole_integral(h2o, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 17.96309963411759, 4)
def test_boys(self):
idx = numpy.array([17,20,21,22,23,30,36,41,42,47,48,49])-1
loc = boys.Boys(mol, mf.mo_coeff[:,idx])
loc.max_cycle = 100
mo = loc.kernel()
dip = boys.dipole_integral(mol, mo)
z = numpy.einsum('xii,xii->', dip, dip)
self.assertAlmostEqual(z, 98.670988758151907, 4)
def get_locorb(mf, localize='pm', pair=True):
mol = mf.mol
mo = mf.mo_coeff
nbf = mf.mo_coeff.shape[0]
nif = mf.mo_coeff.shape[1]
mol2 = mf.mol.copy()
mol2.basis = 'sto-6g'
mol2.build()
mf2 = scf.RHF(mol2)
mf2.max_cycle = 150
#dm = mf2.from_chk('loc_rhf_proj.chk')
mf2.kernel()
mo2 = mf2.mo_coeff
#nbf2 = mf2.mo_coeff.shape[0]
#nif2 = mf2.mo_coeff.shape[1]
idx = np.count_nonzero(mf.mo_occ)
cross_S = gto.intor_cross('int1e_ovlp', mol, mol2)
print(idx, mo.shape, mo2.shape, cross_S.shape)
vir_cross = einsum('ji,jk,kl->il', mo[:, idx:], cross_S, mo2[:, idx:])
u, s, v = scipy.linalg.svd(vir_cross)
print('SVD', s)
projmo = np.dot(mo[:, idx:], u)
mf.mo_coeff[:, idx:] = projmo
npair = np.sum(mf2.mo_occ == 0)
print('npair', npair)
idx2 = np.count_nonzero(mf.mo_occ)
ncore = chemcore(mol)
idx1 = min(idx2 - npair, ncore)
idx3 = idx2 + npair
print('MOs after projection')
dump_mat.dump_mo(mf.mol, mf.mo_coeff[:, idx1:idx3], ncol=10)
occ_idx = slice(idx1, idx2)
vir_idx = slice(idx2, idx3)
if localize:
mf = loc(mf, occ_idx, vir_idx, localize)
if pair:
mo_dipole = dipole_integral(mol, mf.mo_coeff)
#ncore = idx1
nopen = np.sum(mf.mo_occ == 1)
nalpha = idx2
#nvir_lmo = npair
alpha_coeff = pair_by_tdm(ncore, npair, nopen, nalpha, npair, nbf, nif,
mf.mo_coeff, mo_dipole)
mf.mo_coeff = alpha_coeff.copy()
print('MOs after pairing')
ncore = idx2 - npair
dump_mat.dump_mo(mf.mol, mf.mo_coeff[:, idx1:idx3], ncol=10)
return mf, mf.mo_coeff, npair, ncore