def test_update_amps(self):
mol = gto.M()
nocc, nvir = 5, 12
nmo = nocc + nvir
nmo_pair = nmo * (nmo + 1) // 2
mf = scf.RHF(mol)
np.random.seed(12)
mf._eri = np.random.random(nmo_pair * (nmo_pair + 1) // 2)
mf.mo_coeff = np.random.random((nmo, nmo))
mf.mo_energy = np.arange(0., nmo)
mf.mo_occ = np.zeros(nmo)
mf.mo_occ[:nocc] = 2
vhf = mf.get_veff(mol, mf.make_rdm1())
cinv = np.linalg.inv(mf.mo_coeff)
mf.get_hcore = lambda *args: (reduce(np.dot, (cinv.T * mf.mo_energy,
cinv)) - vhf)
mycc1 = rccsd.RCCSD(mf)
eris1 = mycc1.ao2mo()
mycc2 = ccsd.CCSD(mf)
eris2 = mycc2.ao2mo()
a = np.random.random((nmo, nmo)) * .1
eris1.fock += a + a.T.conj()
eris2.fock += a + a.T
t1 = np.random.random((nocc, nvir)) * .1
t2 = np.random.random((nocc, nocc, nvir, nvir)) * .1
t2 = t2 + t2.transpose(1, 0, 3, 2)
t1b, t2b = ccsd.update_amps(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(t1b), -106360.5276951083, 6)
self.assertAlmostEqual(lib.finger(t2b), 66540.100267798145, 6)
mycc2.max_memory = 0
t1a, t2a = ccsd.update_amps(mycc2, t1, t2, eris2)
self.assertAlmostEqual(abs(t1a - t1b).max(), 0, 9)
self.assertAlmostEqual(abs(t2a - t2b).max(), 0, 9)
t2tril = ccsd._add_vvvv_tril(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(t2tril), 13306.139402693696, 8)
Ht2 = ccsd._add_vvvv_full(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(Ht2), 760.50164232208408, 9)
mycc1.cc2 = False
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a), -106360.5276951083, 7)
self.assertAlmostEqual(lib.finger(t2a), 66540.100267798145, 6)
self.assertAlmostEqual(abs(t1a - t1b).max(), 0, 6)
self.assertAlmostEqual(abs(t2a - t2b).max(), 0, 6)
mycc1.cc2 = True
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a), -106360.5276951083, 7)
self.assertAlmostEqual(lib.finger(t2a), -1517.9391800662809, 7)
mol = gto.Mole()
mol.verbose = 0
mol.atom = [[8, (0., 0., 0.)], [1, (1., 0., 0.)],
[1, (0., -0.757, 0.587)], [1, (0., 0.757, 0.587)]]
mol.basis = {
'H': 'sto3g',
'O': 'cc-pvdz',
}
mol.charge = 1
mol.build(0, 0)
mycc2.direct = True
eris2.vvvv = None
eris2.mol = mol
mycc2.mo_coeff, eris2.mo_coeff = eris2.mo_coeff, None
t2tril = ccsd._add_vvvv_tril(mycc2, t1, t2, eris2, with_ovvv=True)
self.assertAlmostEqual(lib.finger(t2tril), 680.07199094501584, 9)
t2tril = ccsd._add_vvvv_tril(mycc2, t1, t2, eris2, with_ovvv=False)
self.assertAlmostEqual(lib.finger(t2tril), 446.56702664171348, 9)
Ht2 = ccsd._add_vvvv_full(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(Ht2), 48.122317842230686, 9)
eri1 = np.random.random((nmo, nmo, nmo, nmo)) + np.random.random(
(nmo, nmo, nmo, nmo)) * 1j
eri1 = eri1.transpose(0, 2, 1, 3)
eri1 = eri1 + eri1.transpose(1, 0, 3, 2).conj()
eri1 = eri1 + eri1.transpose(2, 3, 0, 1)
eri1 *= .1
eris1.oooo = eri1[:nocc, :nocc, :nocc, :nocc].copy()
eris1.ovoo = eri1[:nocc, nocc:, :nocc, :nocc].copy()
eris1.ovov = eri1[:nocc, nocc:, :nocc, nocc:].copy()
eris1.oovv = eri1[:nocc, :nocc, nocc:, nocc:].copy()
eris1.ovvo = eri1[:nocc, nocc:, nocc:, :nocc].copy()
eris1.ovvv = eri1[:nocc, nocc:, nocc:, nocc:].copy()
eris1.vvvv = eri1[nocc:, nocc:, nocc:, nocc:].copy()
a = np.random.random((nmo, nmo)) * .1j
eris1.fock = eris1.fock + a + a.T.conj()
t1 = t1 + np.random.random((nocc, nvir)) * .1j
t2 = t2 + np.random.random((nocc, nocc, nvir, nvir)) * .1j
t2 = t2 + t2.transpose(1, 0, 3, 2)
mycc1.cc2 = False
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a),
-13.32050019680894 - 1.8825765910430254j, 9)
self.assertAlmostEqual(lib.finger(t2a),
9.2521062044785189 + 29.999480274811873j, 9)
mycc1.cc2 = True
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a),
-13.32050019680894 - 1.8825765910430254j, 9)
self.assertAlmostEqual(lib.finger(t2a),
-0.056223856104895858 + 0.025472249329733986j,
9)
def test_update_amps(self):
mol = gto.M()
nocc, nvir = 5, 12
nmo = nocc + nvir
nmo_pair = nmo*(nmo+1)//2
mf = scf.RHF(mol)
np.random.seed(12)
mf._eri = np.random.random(nmo_pair*(nmo_pair+1)//2)
mf.mo_coeff = np.random.random((nmo,nmo))
mf.mo_energy = np.arange(0., nmo)
mf.mo_occ = np.zeros(nmo)
mf.mo_occ[:nocc] = 2
vhf = mf.get_veff(mol, mf.make_rdm1())
cinv = np.linalg.inv(mf.mo_coeff)
mf.get_hcore = lambda *args: (reduce(np.dot, (cinv.T*mf.mo_energy, cinv)) - vhf)
mycc1 = rccsd.RCCSD(mf)
eris1 = mycc1.ao2mo()
mycc2 = ccsd.CCSD(mf)
eris2 = mycc2.ao2mo()
a = np.random.random((nmo,nmo)) * .1
eris1.fock += a + a.T.conj()
eris2.fock += a + a.T
t1 = np.random.random((nocc,nvir)) * .1
t2 = np.random.random((nocc,nocc,nvir,nvir)) * .1
t2 = t2 + t2.transpose(1,0,3,2)
t1b, t2b = ccsd.update_amps(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(t1b), -106360.5276951083, 6)
self.assertAlmostEqual(lib.finger(t2b), 66540.100267798145, 6)
mycc2.max_memory = 0
t1a, t2a = ccsd.update_amps(mycc2, t1, t2, eris2)
self.assertAlmostEqual(abs(t1a-t1b).max(), 0, 9)
self.assertAlmostEqual(abs(t2a-t2b).max(), 0, 9)
t2tril = ccsd._add_vvvv_tril(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(t2tril), 13306.139402693696, 8)
Ht2 = ccsd._add_vvvv_full(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(Ht2), 760.50164232208408, 9)
mycc1.cc2 = False
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a), -106360.5276951083, 7)
self.assertAlmostEqual(lib.finger(t2a), 66540.100267798145, 6)
self.assertAlmostEqual(abs(t1a-t1b).max(), 0, 6)
self.assertAlmostEqual(abs(t2a-t2b).max(), 0, 6)
mycc1.cc2 = True
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a), -106360.5276951083, 7)
self.assertAlmostEqual(lib.finger(t2a), -1517.9391800662809, 7)
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
[8 , (0. , 0. , 0.)],
[1 , (1. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = {'H': 'sto3g',
'O': 'cc-pvdz',}
mol.charge = 1
mol.build(0, 0)
mycc2.direct = True
eris2.vvvv = None
eris2.mol = mol
mycc2.mo_coeff, eris2.mo_coeff = eris2.mo_coeff, None
t2tril = ccsd._add_vvvv_tril(mycc2, t1, t2, eris2, with_ovvv=True)
self.assertAlmostEqual(lib.finger(t2tril), 680.07199094501584, 9)
t2tril = ccsd._add_vvvv_tril(mycc2, t1, t2, eris2, with_ovvv=False)
self.assertAlmostEqual(lib.finger(t2tril), 446.56702664171348, 9)
Ht2 = ccsd._add_vvvv_full(mycc2, t1, t2, eris2)
self.assertAlmostEqual(lib.finger(Ht2), 48.122317842230686, 9)
eri1 = np.random.random((nmo,nmo,nmo,nmo)) + np.random.random((nmo,nmo,nmo,nmo))*1j
eri1 = eri1.transpose(0,2,1,3)
eri1 = eri1 + eri1.transpose(1,0,3,2).conj()
eri1 = eri1 + eri1.transpose(2,3,0,1)
eri1 *= .1
eris1.oooo = eri1[:nocc,:nocc,:nocc,:nocc].copy()
eris1.ovoo = eri1[:nocc,nocc:,:nocc,:nocc].copy()
eris1.ovov = eri1[:nocc,nocc:,:nocc,nocc:].copy()
eris1.oovv = eri1[:nocc,:nocc,nocc:,nocc:].copy()
eris1.ovvo = eri1[:nocc,nocc:,nocc:,:nocc].copy()
eris1.ovvv = eri1[:nocc,nocc:,nocc:,nocc:].copy()
eris1.vvvv = eri1[nocc:,nocc:,nocc:,nocc:].copy()
a = np.random.random((nmo,nmo)) * .1j
eris1.fock = eris1.fock + a + a.T.conj()
t1 = t1 + np.random.random((nocc,nvir)) * .1j
t2 = t2 + np.random.random((nocc,nocc,nvir,nvir)) * .1j
t2 = t2 + t2.transpose(1,0,3,2)
mycc1.cc2 = False
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a), -13.32050019680894-1.8825765910430254j, 9)
self.assertAlmostEqual(lib.finger(t2a), 9.2521062044785189+29.999480274811873j, 9)
mycc1.cc2 = True
t1a, t2a = rccsd.update_amps(mycc1, t1, t2, eris1)
self.assertAlmostEqual(lib.finger(t1a), -13.32050019680894-1.8825765910430254j, 9)
self.assertAlmostEqual(lib.finger(t2a), -0.056223856104895858+0.025472249329733986j, 9)
def update_amps(self, t1, t2, eris):
t1, t2 = ccsd.update_amps(self, t1, t2, eris)
return numpy.zeros_like(t1), t2