def test_with_x2c_scanner(self):
mc1 = mcscf.UCASCI(m, 5, (4, 2)).x2c()
mc1.kernel()
self.assertAlmostEqual(mc1.e_tot, -75.782441558951504, 8)
mc1 = mcscf.UCASCI(m, 5, (4, 2)).x2c().as_scanner().as_scanner()
mc1(mol)
self.assertAlmostEqual(mc1.e_tot, -75.782441558951504, 8)
def setUpModule():
global mol, m, mc, molsym, msym
b = 1.4
mol = gto.M(
verbose=7,
output='/dev/null',
atom=[["O", (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]],
basis='631g',
spin=2,
)
m = scf.UHF(mol)
m.conv_tol = 1e-10
m.scf()
mc = mcscf.UCASCI(m, 5, (4, 2)).run()
b = 1.4
molsym = gto.M(
verbose=7,
output='/dev/null',
atom=[["O", (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]],
basis='631g',
spin=2,
symmetry=True,
)
msym = scf.UHF(molsym)
msym.conv_tol = 1e-10
msym.scf()
def test_get_h2eff(self):
mc1 = mcscf.approx_hessian(mcscf.UCASCI(m, 5, (4, 2), ncore=(2, 2)))
mc1.max_memory = 0
eri1 = mc1.get_h2eff((m.mo_coeff[0][:, 2:7], m.mo_coeff[1][:, 2:7]))
eri2 = mc1.get_h2cas((m.mo_coeff[0][:, 2:7], m.mo_coeff[1][:, 2:7]))
self.assertAlmostEqual(abs(eri1[0] - eri2[0]).max(), 0, 12)
self.assertAlmostEqual(abs(eri1[1] - eri2[1]).max(), 0, 12)
self.assertAlmostEqual(abs(eri1[2] - eri2[2]).max(), 0, 12)
def test_get_veff(self):
mc1 = mcscf.UCASCI(m.view(dft.rks.RKS), 5, (4, 2))
nao = mol.nao_nr()
dm = numpy.random.random((2, nao, nao))
dm = dm + dm.transpose(0, 2, 1)
veff1 = mc1.get_veff(mol, dm)
veff2 = m.get_veff(mol, dm)
self.assertAlmostEqual(float(abs(veff1 - veff2).max()), 0, 12)
def test_multi_roots_spin_square(self):
mc = mcscf.UCASCI(m, 5, (4,2))
mc.fcisolver.nroots = 2
mc.natorb = True
mc.kernel()
self.assertAlmostEqual(mc.e_tot[0], -75.73319012518794, 9)
self.assertAlmostEqual(mc.e_tot[1], -75.63476344994703, 9)
ss, s1 = mc.spin_square()
self.assertAlmostEqual(ss[0], 2.005756795092406, 7)
self.assertAlmostEqual(ss[1], 2.006105024567947, 7)
self.assertAlmostEqual(s1[0], 3.003835411664498, 7)
self.assertAlmostEqual(s1[1], 3.004067259278958, 7)
dm1 = mc.analyze()
self.assertAlmostEqual(lib.finger(dm1[0]), -5.7326112327013377, 5)
self.assertAlmostEqual(lib.finger(dm1[1]), 0.70360224576388797, 5)
self.assertAlmostEqual(lib.finger(dm1[0]+dm1[1]), -5.0290089869374492, 5)
def test_sort_mo(self):
mc1 = mcscf.UCASCI(msym, 5, (4, 2))
mo = mc1.sort_mo([[3, 5, 6, 4, 7], [3, 4, 5, 6, 7]])
mc1.kernel(mo)
self.assertAlmostEqual(mc1.e_tot, mc.e_tot, 9)
def test_ucasci(self):
mc = mcscf.UCASCI(msym, 4, (3, 1))
emc = mc.kernel()[0]
self.assertAlmostEqual(emc, -108.77486560653847, 7)
b = 1.4
mol = gto.M(
verbose = 7,
output = '/dev/null',
atom = [
["O" , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)] ],
basis = '631g',
spin = 2,
)
m = scf.UHF(mol)
m.conv_tol = 1e-10
m.scf()
mc = mcscf.UCASCI(m, 5, (4,2)).run()
b = 1.4
molsym = gto.M(
verbose = 7,
output = '/dev/null',
atom = [
["O" , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)] ],
basis = '631g',
spin = 2,
symmetry = True,
)
msym = scf.UHF(molsym)
msym.conv_tol = 1e-10