from pyscf.fci import spin_op
from pyscf.fci import addons
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['H', (1., -1., 0.)],
['H', (0., -1., -1.)],
['H', (1., -0.5, -1.)],
['H', (0., -0., -1.)],
['H', (1., -0.5, 0.)],
['H', (0., 1., 1.)],
['H', (1., 2., 3.)],
['H', (1., 2., 4.)],
]
mol.basis = 'sto-3g'
mol.build()
m = scf.RHF(mol)
m.kernel()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb, norb, norb, norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin0.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, 'diff to FCI', e1 - e2)
from pyscf.fci import spin_op
from pyscf.fci import addons
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['H', ( 1.,-1. , 0. )],
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 ,-1. )],
['H', ( 0.,-0. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0., 1. , 1. )],
['H', ( 1., 2. , 3. )],
['H', ( 1., 2. , 4. )],
]
mol.basis = 'sto-3g'
mol.build()
m = scf.RHF(mol)
m.kernel()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron
h1e = reduce(numpy.dot, (m.mo_coeff.T, m.get_hcore(), m.mo_coeff))
eri = ao2mo.kernel(m._eri, m.mo_coeff, compact=False)
eri = eri.reshape(norb,norb,norb,norb)
e1, c1 = kernel(h1e, eri, norb, nelec)
e2, c2 = direct_spin0.kernel(h1e, eri, norb, nelec)
print(e1, e1 - -11.894559902235565, 'diff to FCI', e1-e2)