def test_uccsd_rdm2_mo2ao(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.spin = 2
mol.basis = '631g'
mol.build(0, 0)
mf = scf.UHF(mol)
mf.conv_tol_grad = 1e-8
mf.kernel()
mycc = cc.UCCSD(mf)
mycc.diis_start_cycle = 1
mycc.conv_tol = 1e-10
eris = mycc.ao2mo()
ecc, t1, t2 = mycc.kernel(eris=eris)
l1, l2 = mycc.solve_lambda(eris=eris)
fdm2 = lib.H5TmpFile()
d2 = cc.uccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)
nao = mycc.mo_coeff[0].shape[0]
ref = cc.uccsd_rdm._make_rdm2(mycc, None, d2, with_dm1=False)
aa = lib.einsum('ijkl,pi,qj,rk,sl->pqrs', ref[0], mycc.mo_coeff[0],
mycc.mo_coeff[0], mycc.mo_coeff[0], mycc.mo_coeff[0])
ab = lib.einsum('ijkl,pi,qj,rk,sl->pqrs', ref[1], mycc.mo_coeff[0],
mycc.mo_coeff[0], mycc.mo_coeff[1], mycc.mo_coeff[1])
bb = lib.einsum('ijkl,pi,qj,rk,sl->pqrs', ref[2], mycc.mo_coeff[1],
mycc.mo_coeff[1], mycc.mo_coeff[1], mycc.mo_coeff[1])
aa = aa + aa.transpose(0, 1, 3, 2)
aa = aa + aa.transpose(1, 0, 2, 3)
aa = ao2mo.restore(4, aa, nao) * .5
bb = bb + bb.transpose(0, 1, 3, 2)
bb = bb + bb.transpose(1, 0, 2, 3)
bb = ao2mo.restore(4, bb, nao) * .5
ab = ab + ab.transpose(0, 1, 3, 2)
ab = ab + ab.transpose(1, 0, 2, 3)
ab = ao2mo.restore(4, ab, nao) * .5
ref = (aa + ab, bb + ab.T)
rdm2 = uccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff)
self.assertAlmostEqual(abs(ref[0] - rdm2[0]).max(), 0, 10)
self.assertAlmostEqual(abs(ref[1] - rdm2[1]).max(), 0, 10)
uccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff, fdm2)
self.assertAlmostEqual(
abs(ref[0] - fdm2['dm2aa+ab'].value).max(), 0, 10)
self.assertAlmostEqual(
abs(ref[1] - fdm2['dm2bb+ab'].value).max(), 0, 10)
self.assertAlmostEqual(lib.finger(rdm2[0]), -1.6247203743431637, 7)
self.assertAlmostEqual(lib.finger(rdm2[1]), -0.44062825991527471, 7)
def test_uccsd_rdm2_mo2ao(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
[8 , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.spin = 2
mol.basis = '631g'
mol.build(0, 0)
mf = scf.UHF(mol)
mf.conv_tol_grad = 1e-8
mf.kernel()
mycc = cc.UCCSD(mf)
mycc.diis_start_cycle = 1
mycc.conv_tol = 1e-10
eris = mycc.ao2mo()
ecc, t1, t2 = mycc.kernel(eris=eris)
l1, l2 = mycc.solve_lambda(eris=eris)
fdm2 = lib.H5TmpFile()
d2 = cc.uccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)
nao = mycc.mo_coeff[0].shape[0]
ref = cc.uccsd_rdm._make_rdm2(mycc, None, d2, with_dm1=False)
aa = lib.einsum('ijkl,pi,qj,rk,sl->pqrs', ref[0], mycc.mo_coeff[0],
mycc.mo_coeff[0], mycc.mo_coeff[0], mycc.mo_coeff[0])
ab = lib.einsum('ijkl,pi,qj,rk,sl->pqrs', ref[1], mycc.mo_coeff[0],
mycc.mo_coeff[0], mycc.mo_coeff[1], mycc.mo_coeff[1])
bb = lib.einsum('ijkl,pi,qj,rk,sl->pqrs', ref[2], mycc.mo_coeff[1],
mycc.mo_coeff[1], mycc.mo_coeff[1], mycc.mo_coeff[1])
aa = aa + aa.transpose(0,1,3,2)
aa = aa + aa.transpose(1,0,2,3)
aa = ao2mo.restore(4, aa, nao) * .5
bb = bb + bb.transpose(0,1,3,2)
bb = bb + bb.transpose(1,0,2,3)
bb = ao2mo.restore(4, bb, nao) * .5
ab = ab + ab.transpose(0,1,3,2)
ab = ab + ab.transpose(1,0,2,3)
ab = ao2mo.restore(4, ab, nao) * .5
ref = (aa+ab, bb+ab.T)
rdm2 = uccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff)
self.assertAlmostEqual(abs(ref[0]-rdm2[0]).max(), 0, 10)
self.assertAlmostEqual(abs(ref[1]-rdm2[1]).max(), 0, 10)
uccsd_grad._rdm2_mo2ao(mycc, d2, mycc.mo_coeff, fdm2)
self.assertAlmostEqual(abs(ref[0]-fdm2['dm2aa+ab'].value).max(), 0, 10)
self.assertAlmostEqual(abs(ref[1]-fdm2['dm2bb+ab'].value).max(), 0, 10)
self.assertAlmostEqual(lib.finger(rdm2[0]), -1.6247203743431637, 7)
self.assertAlmostEqual(lib.finger(rdm2[1]), -0.44062825991527471, 7)