def setUpModule():
global mol, mf, mc, sa, mol_N2, mf_N2, mc_N2
mol = gto.Mole()
mol.verbose = lib.logger.DEBUG
mol.output = '/dev/null'
mol.atom = [
['H', (5., -1., 1.)],
['H', (0., -5., -2.)],
['H', (4., -0.5, -3.)],
['H', (0., -4.5, -1.)],
['H', (3., -0.5, -0.)],
['H', (0., -3., -1.)],
['H', (2., -2.5, 0.)],
['H', (1., 1., 3.)],
]
mol.basis = 'sto-3g'
mol.build()
b = 1.4
mol_N2 = gto.Mole()
mol_N2.build(verbose=lib.logger.DEBUG,
output='/dev/null',
atom=[
['N', (0.000000, 0.000000, -b / 2)],
['N', (0.000000, 0.000000, b / 2)],
],
basis={
'N': 'ccpvdz',
},
symmetry=1)
mf_N2 = scf.RHF(mol_N2).run()
solver1 = fci.FCI(mol_N2)
solver1.spin = 0
solver1.nroots = 2
solver2 = fci.FCI(mol_N2, singlet=False)
solver2.spin = 2
mc_N2 = CASSCF(mf_N2, 4, 4)
mc_N2 = addons.state_average_mix_(mc_N2, [solver1, solver2],
(0.25, 0.25, 0.5)).newton()
mc_N2.kernel()
mf = scf.RHF(mol)
mf.max_cycle = 3
mf.kernel()
mc = newton_casscf.CASSCF(mf, 4, 4)
mc.fcisolver = fci.direct_spin1.FCI(mol)
mc.kernel()
sa = CASSCF(mf, 4, 4)
sa.fcisolver = fci.direct_spin1.FCI(mol)
sa = sa.state_average([0.5, 0.5]).newton()
sa.kernel()
def newton(mc):
from pyscf.mcscf import newton_casscf
mc1 = newton_casscf.CASSCF(mc._scf, mc.ncas, mc.nelecas)
mc1.__dict__.update(mc.__dict__)
mc1.max_cycle_micro = 10
return mc1
mol.atom = [
['H', (5., -1., 1.)],
['H', (0., -5., -2.)],
['H', (4., -0.5, -3.)],
['H', (0., -4.5, -1.)],
['H', (3., -0.5, -0.)],
['H', (0., -3., -1.)],
['H', (2., -2.5, 0.)],
['H', (1., 1., 3.)],
]
mol.basis = 'sto-3g'
mol.build()
mf = scf.RHF(mol).run(conv_tol=1e-14)
numpy.random.seed(1)
mf.mo_coeff = numpy.random.random(mf.mo_coeff.shape)
mc = newton_casscf.CASSCF(mf, 4, 4)
mc.fcisolver = fci.direct_spin1.FCI(mol)
ci0 = numpy.random.random((6, 6))
ci0 /= numpy.linalg.norm(ci0)
class KnowValues(unittest.TestCase):
def test_gen_g_hop(self):
mo = mc.mo_coeff
gall, gop, hop, hdiag = newton_casscf.gen_g_hop(
mc, mo, ci0, mc.ao2mo(mo))
self.assertAlmostEqual(lib.finger(gall), 21.288022525148595, 8)
self.assertAlmostEqual(lib.finger(hdiag), -4.6864640132374618, 8)
x = numpy.random.random(gall.size)
u, ci1 = newton_casscf.extract_rotation(mc, x, 1, ci0)
self.assertAlmostEqual(lib.finger(gop(u, ci1)), -412.9441873541524, 8)