def test_rdm1(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = '631g'
mol.build()
mf = scf.RHF(mol).run(conv_tol=1e-14)
myci = ci.CISD(mf)
myci.frozen = 1
myci.kernel()
nmo = myci.nmo
nocc = myci.nocc
d1 = cisd._gamma1_intermediates(myci, myci.ci, nmo, nocc)
myci.max_memory = 0
d2 = cisd._gamma2_intermediates(myci, myci.ci, nmo, nocc, True)
dm2 = cisd.ccsd_rdm._make_rdm2(myci, d1, d2, with_dm1=True, with_frozen=True)
dm1 = numpy.einsum('ijkk->ij', dm2)/(mol.nelectron-1)
h1 = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
eri = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), nmo+1)
e1 = numpy.einsum('ij,ji', h1, dm1)
e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
e1+= mol.energy_nuc()
self.assertAlmostEqual(e1, myci.e_tot, 7)
def test_rdm1(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = '631g'
mol.build()
mf = scf.RHF(mol).run(conv_tol=1e-14)
myci = ci.CISD(mf)
myci.frozen = 1
myci.kernel()
nmo = myci.nmo
nocc = myci.nocc
d1 = cisd._gamma1_intermediates(myci, myci.ci, nmo, nocc)
myci.max_memory = 0
d2 = cisd._gamma2_intermediates(myci, myci.ci, nmo, nocc, True)
dm2 = cisd.ccsd_rdm._make_rdm2(myci, d1, d2, with_dm1=True, with_frozen=True)
dm1 = numpy.einsum('ijkk->ij', dm2)/(mol.nelectron-1)
h1 = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
eri = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), nmo+1)
e1 = numpy.einsum('ij,ji', h1, dm1)
e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
e1+= mol.energy_nuc()
self.assertAlmostEqual(e1, myci.e_tot, 7)
def grad_elec(cigrad, civec=None, eris=None, atmlst=None, verbose=logger.INFO):
myci = cigrad.base
if civec is None: civec = myci.ci
assert(not isinstance(civec, (list, tuple)))
nocc = myci.nocc
nmo = myci.nmo
d1 = cisd._gamma1_intermediates(myci, civec, nmo, nocc)
fd2intermediate = lib.H5TmpFile()
d2 = cisd._gamma2_outcore(myci, civec, nmo, nocc, fd2intermediate, True)
t1 = t2 = l1 = l2 = civec
return ccsd_grad.grad_elec(cigrad, t1, t2, l1, l2, eris, atmlst, d1, d2, verbose)
