def test_kernel_symm(self):
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['O', (0., 0., 0.)],
['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)],
]
mol.basis = 'sto-3g'
mol.symmetry = 1
mol.build()
m = scf.RHF(mol).run()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron - 2
h1e = reduce(numpy.dot,
(m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff))
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb,
m.mo_coeff)
myci = select_ci_symm.SCI().set(orbsym=orbsym, select_cutoff=.5e-3)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
myci = direct_spin1_symm.FCISolver().set(orbsym=orbsym)
e2, c2 = myci.kernel(h1e, eri, norb, nelec)
self.assertAlmostEqual(e1, e2, 6)
c2 = select_ci.from_fci(c2, c1._strs, norb, nelec)
self.assertAlmostEqual(abs(numpy.dot(c1.ravel(), c2.ravel())), 1, 6)
def solver(mol, singlet=True, symm=None):
if symm is None:
symm = mol.symmetry
if symm:
if singlet:
return direct_spin0_symm.FCISolver(mol)
else:
return direct_spin1_symm.FCISolver(mol)
else:
if singlet:
return direct_spin0.FCISolver(mol)
else:
return direct_spin1.FCISolver(mol)
def solver(mol=None, singlet=False, symm=None):
if mol and symm is None:
symm = mol.symmetry
if symm:
if singlet:
return direct_spin0_symm.FCISolver(mol)
else:
return direct_spin1_symm.FCISolver(mol)
else:
if singlet:
# The code for singlet direct_spin0 sometimes gets error of
# "State not singlet x.xxxxxxe-06" due to numerical issues.
# Calling direct_spin1 is slightly slower but more robust than
# direct_spin0 especially when combining to energy penalty method
# (:func:`fix_spin_`)
return direct_spin0.FCISolver(mol)
else:
return direct_spin1.FCISolver(mol)
if __name__ == '__main__':
from functools import reduce
from pyscf import gto
from pyscf import scf
from pyscf import symm
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
['O', (0., 0., 0.)],
['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)],
]
mol.basis = 'sto-3g'
mol.symmetry = 1
mol.build()
m = scf.RHF(mol).run()
norb = m.mo_coeff.shape[1]
nelec = mol.nelectron - 2
h1e = reduce(numpy.dot, (m.mo_coeff.T, scf.hf.get_hcore(mol), m.mo_coeff))
eri = ao2mo.incore.full(m._eri, m.mo_coeff)
orbsym = symm.label_orb_symm(mol, mol.irrep_id, mol.symm_orb, m.mo_coeff)
myci = SelectedCI().set(orbsym=orbsym)
e1, c1 = myci.kernel(h1e, eri, norb, nelec)
myci = direct_spin1_symm.FCISolver().set(orbsym=orbsym)
e2, c2 = myci.kernel(h1e, eri, norb, nelec)
print(e1 - e2)
