def test_h4_rdm(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['H', ( 1.,-1. , 0. )],
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0.,-1. , 1. )],
]
mol.charge = 2
mol.spin = 2
mol.basis = '6-31g'
mol.build()
mf = scf.UHF(mol).set(init_guess='1e').run(conv_tol=1e-14)
ehf0 = mf.e_tot - mol.energy_nuc()
mycc = uccsd.UCCSD(mf).run()
mycc.solve_lambda()
eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0])
eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1])
eri_ab = ao2mo.kernel(mf._eri, [mf.mo_coeff[0], mf.mo_coeff[0],
mf.mo_coeff[1], mf.mo_coeff[1]])
h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
efci, fcivec = direct_uhf.kernel((h1a,h1b), (eri_aa,eri_ab,eri_bb),
h1a.shape[0], mol.nelec)
dm1ref, dm2ref = direct_uhf.make_rdm12s(fcivec, h1a.shape[0], mol.nelec)
t1, t2 = mycc.t1, mycc.t2
l1, l2 = mycc.l1, mycc.l2
rdm1 = mycc.make_rdm1(t1, t2, l1, l2)
rdm2 = mycc.make_rdm2(t1, t2, l1, l2)
self.assertAlmostEqual(abs(dm1ref[0] - rdm1[0]).max(), 0, 6)
self.assertAlmostEqual(abs(dm1ref[1] - rdm1[1]).max(), 0, 6)
self.assertAlmostEqual(abs(dm2ref[0] - rdm2[0]).max(), 0, 6)
self.assertAlmostEqual(abs(dm2ref[1] - rdm2[1]).max(), 0, 6)
self.assertAlmostEqual(abs(dm2ref[2] - rdm2[2]).max(), 0, 6)
def test_h4_rdm(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['H', ( 1.,-1. , 0. )],
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0.,-1. , 1. )],
]
mol.charge = 2
mol.spin = 2
mol.basis = '6-31g'
mol.build()
mf = scf.UHF(mol).set(init_guess='1e').run(conv_tol=1e-14)
ehf0 = mf.e_tot - mol.energy_nuc()
mycc = uccsd.UCCSD(mf).run()
mycc.solve_lambda()
eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0])
eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1])
eri_ab = ao2mo.kernel(mf._eri, [mf.mo_coeff[0], mf.mo_coeff[0],
mf.mo_coeff[1], mf.mo_coeff[1]])
h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
efci, fcivec = direct_uhf.kernel((h1a,h1b), (eri_aa,eri_ab,eri_bb),
h1a.shape[0], mol.nelec)
dm1ref, dm2ref = direct_uhf.make_rdm12s(fcivec, h1a.shape[0], mol.nelec)
t1, t2 = mycc.t1, mycc.t2
l1, l2 = mycc.l1, mycc.l2
rdm1 = mycc.make_rdm1(t1, t2, l1, l2)
rdm2 = mycc.make_rdm2(t1, t2, l1, l2)
self.assertAlmostEqual(abs(dm1ref[0] - rdm1[0]).max(), 0, 6)
self.assertAlmostEqual(abs(dm1ref[1] - rdm1[1]).max(), 0, 6)
self.assertAlmostEqual(abs(dm2ref[0] - rdm2[0]).max(), 0, 6)
self.assertAlmostEqual(abs(dm2ref[1] - rdm2[1]).max(), 0, 6)
self.assertAlmostEqual(abs(dm2ref[2] - rdm2[2]).max(), 0, 6)
['H', (1., -0.5, 0.)],
['H', (0., -1., 1.)],
]
mol.charge = 2
mol.spin = 2
mol.basis = '6-31g'
mol.build()
mf = scf.UHF(mol).run(init_guess='hcore', conv_tol=1.)
ehf0 = mf.e_tot - mol.energy_nuc()
mycc = uccsd.UCCSD(mf).run()
mycc.solve_lambda()
eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0])
eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1])
eri_ab = ao2mo.kernel(
mf._eri,
[mf.mo_coeff[0], mf.mo_coeff[0], mf.mo_coeff[1], mf.mo_coeff[1]])
h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
efci, fcivec = direct_uhf.kernel((h1a, h1b), (eri_aa, eri_ab, eri_bb),
h1a.shape[0], mol.nelec)
dm1ref, dm2ref = direct_uhf.make_rdm12s(fcivec, h1a.shape[0], mol.nelec)
t1, t2 = mycc.t1, mycc.t2
l1, l2 = mycc.l1, mycc.l2
rdm1 = make_rdm1(mycc, t1, t2, l1, l2)
rdm2 = make_rdm2(mycc, t1, t2, l1, l2)
print('dm1a', abs(dm1ref[0] - rdm1[0]).max())
print('dm1b', abs(dm1ref[1] - rdm1[1]).max())
print('dm2aa', abs(dm2ref[0] - rdm2[0]).max())
print('dm2ab', abs(dm2ref[1] - rdm2[1]).max())
print('dm2bb', abs(dm2ref[2] - rdm2[2]).max())
fin.write("1000 20 1e-12 2 0\n")
fin.write("1200 20 1e-12 2 0\n")
fin.write("1600 20 1e-16 2 0\n")
fin.write("2000 20 1e-16 2 0\n")
fin.write("}\n")
fin.write("quiet = yes\n")
fin.write("}\n")
fin.close()
# run mps
subprocess.call(["../impsolver_dmet", "input_solver"])
# fci reference on solving impurity
h1fci = (h1emb[0], h1emb[1])
g2fci = (Vemb * 0.0, Vemb, Vemb * 0.0)
e, c = fcisolver.kernel(h1fci, g2fci, nemb, nelec_emb)
ci0 = np.random.rand(c.shape[0], c.shape[1])
ci0 /= np.linalg.norm(ci0)
#e, c = fcisolver.kernel(h1fci, g2fci, nemb, nelec_emb, ci0=ci0)
rdm1s, rdm2s = fcisolver.make_rdm12s(c, nemb, nelec_emb)
rdm1s = np.asarray(rdm1s).reshape(2 * nemb, nemb)
rdm2ab = rdm2s[1]
print "FCI energy: ", e
if ibath:
# test the difference of rdms
emps = np.loadtxt("./dump/energy.txt")
print "Energy difference: ", emps - e
rdm1mps = np.loadtxt("./dump/rdm1s.txt")
print "RDM1 difference: ", np.linalg.norm(rdm1mps - rdm1s)
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0.,-1. , 1. )],
]
mol.charge = 2
mol.spin = 2
mol.basis = '6-31g'
mol.build()
mf = scf.UHF(mol).run(init_guess='hcore', conv_tol=1.)
ehf0 = mf.e_tot - mol.energy_nuc()
mycc = uccsd.UCCSD(mf).run()
mycc.solve_lambda()
eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0])
eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1])
eri_ab = ao2mo.kernel(mf._eri, [mf.mo_coeff[0], mf.mo_coeff[0],
mf.mo_coeff[1], mf.mo_coeff[1]])
h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
efci, fcivec = direct_uhf.kernel((h1a,h1b), (eri_aa,eri_ab,eri_bb),
h1a.shape[0], mol.nelec)
dm1ref, dm2ref = direct_uhf.make_rdm12s(fcivec, h1a.shape[0], mol.nelec)
t1, t2 = mycc.t1, mycc.t2
l1, l2 = mycc.l1, mycc.l2
rdm1 = make_rdm1(mycc, t1, t2, l1, l2)
rdm2 = make_rdm2(mycc, t1, t2, l1, l2)
print('dm1a', abs(dm1ref[0] - rdm1[0]).max())
print('dm1b', abs(dm1ref[1] - rdm1[1]).max())
print('dm2aa', abs(dm2ref[0] - rdm2[0]).max())
print('dm2ab', abs(dm2ref[1] - rdm2[1]).max())
print('dm2bb', abs(dm2ref[2] - rdm2[2]).max())
h1e[-1,0] = 0
#h1e[0,0] = 0.1
#h1e[1,1] = 0.4
#noise = np.random.randn(norb, norb)*0.0
#noise += noise.T
#h1e += noise
h1e = (h1e, h1e)
eri = np.zeros((norb,norb,norb,norb))
for i in range(norb):
eri[i,i,i,i] = 4
g2e = (np.zeros((norb,)*4), eri,np.zeros((norb,)*4))
rdm1, rdm2, e, z = ft_solver(h1e,g2e,fcisolver,norb,nelec,T,mu,m=80)
e /= z
rdm1 /=z
rdm2 /=z
e0, v = fcisolver.kernel(h1e,g2e,norb,nelec,nroots=1)
#print e0
rdm10,rdm20 = fcisolver.make_rdm12s(v,norb,nelec)
#print rdm1[0]
#print rdm10[0]
print e/norb - e0/norb
print np.linalg.norm(rdm1-rdm10)
print np.linalg.norm(rdm2-rdm20)
