def test_ragf2_outcore(self):
# tests the out-of-core and chkfile support for AGF2 for H2O/cc-pvdz
gf2 = agf2.RAGF2(self.mf)
gf2.max_memory = 1
gf2.incore_complete = False
gf2.conv_tol = 1e-7
gf2.run()
e_ip, v_ip = self.gf2.ipagf2(nroots=1)
e_ea, v_ea = self.gf2.eaagf2(nroots=1)
v_ip = np.linalg.norm(v_ip)**2
v_ea = np.linalg.norm(v_ea)**2
self.assertAlmostEqual(gf2.e_1b, -75.89108074396137 , 6)
self.assertAlmostEqual(gf2.e_2b, -0.33248785652834784, 6)
self.assertAlmostEqual(e_ip, 0.45080222600137465 , 6)
self.assertAlmostEqual(v_ip, 0.9704061235804103 , 6)
self.assertAlmostEqual(e_ea, 0.15581330758457984 , 6)
self.assertAlmostEqual(v_ea, 0.9903734898112396 , 6)
gf2.dump_chk()
gf2 = agf2.RAGF2(self.mf)
gf2.__dict__.update(agf2.chkfile.load(gf2.chkfile, 'agf2'))
e_ip, v_ip = self.gf2.ipagf2(nroots=1)
e_ea, v_ea = self.gf2.eaagf2(nroots=1)
v_ip = np.linalg.norm(v_ip)**2
v_ea = np.linalg.norm(v_ea)**2
self.assertAlmostEqual(gf2.e_1b, -75.89108074396137 , 6)
self.assertAlmostEqual(gf2.e_2b, -0.33248785652834784, 6)
self.assertAlmostEqual(e_ip, 0.45080222600137465 , 6)
self.assertAlmostEqual(v_ip, 0.9704061235804103 , 6)
self.assertAlmostEqual(e_ea, 0.15581330758457984 , 6)
self.assertAlmostEqual(v_ea, 0.9903734898112396 , 6)
def setUpClass(self):
self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
self.mf = scf.RHF(self.mol)
self.mf.conv_tol = 1e-12
self.mf.run()
self.gf2 = agf2.RAGF2(self.mf)
self.gf2.conv_tol = 1e-7
self.gf2.run()
def setUpClass(self):
self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0',
basis='cc-pvdz',
verbose=0)
self.mf = scf.RHF(self.mol)
self.mf.chkfile = tempfile.NamedTemporaryFile().name
self.mf.conv_tol = 1e-12
self.mf.run()
self.gf2 = agf2.RAGF2(self.mf)
self.gf2.conv_tol = 1e-7
self.gf2.run()
def test_ragf2_outcore(self):
# tests the out-of-core and chkfile support for AGF2 for H2O/cc-pvdz
gf2 = agf2.RAGF2(self.mf)
gf2.max_memory = 1
gf2.incore_complete = False
gf2.conv_tol = 1e-7
gf2.run()
e_ip, v_ip = self.gf2.ipagf2(nroots=1)
e_ea, v_ea = self.gf2.eaagf2(nroots=1)
v_ip = np.linalg.norm(v_ip)**2
v_ea = np.linalg.norm(v_ea)**2
self.assertAlmostEqual(gf2.e_1b, -75.89108074396137, 6)
self.assertAlmostEqual(gf2.e_2b, -0.33248785652834784, 6)
self.assertAlmostEqual(e_ip, 0.45080222600137465, 6)
self.assertAlmostEqual(v_ip, 0.9704061235804103, 6)
self.assertAlmostEqual(e_ea, 0.15581330758457984, 6)
self.assertAlmostEqual(v_ea, 0.9903734898112396, 6)
gf2.dump_chk()
with h5py.File(gf2.chkfile, 'r') as f:
self.assertEqual(
set(f['agf2'].keys()), {
'e_1b', 'e_2b', 'e_init', 'converged', 'mo_energy',
'mo_coeff', 'mo_occ', '_nmo', '_nocc', 'se', 'gf'
})
gf2 = agf2.RAGF2(self.mf)
gf2.__dict__.update(agf2.chkfile.load(gf2.chkfile, 'agf2'))
e_ip, v_ip = self.gf2.ipagf2(nroots=1)
e_ea, v_ea = self.gf2.eaagf2(nroots=1)
v_ip = np.linalg.norm(v_ip)**2
v_ea = np.linalg.norm(v_ea)**2
self.assertAlmostEqual(gf2.e_1b, -75.89108074396137, 6)
self.assertAlmostEqual(gf2.e_2b, -0.33248785652834784, 6)
self.assertAlmostEqual(e_ip, 0.45080222600137465, 6)
self.assertAlmostEqual(v_ip, 0.9704061235804103, 6)
self.assertAlmostEqual(e_ea, 0.15581330758457984, 6)
self.assertAlmostEqual(v_ea, 0.9903734898112396, 6)
def test_ragf2_frozen(self):
# test the frozen implementation
mf = scf.RHF(self.mol)
mf.conv_tol = self.mf.conv_tol
mf.run()
gf2 = agf2.RAGF2(mf)
gf2.conv_tol = 1e-7
gf2.frozen = [2]
gf2.run()
e_ip, v_ip = gf2.ipagf2(nroots=1)
e_ea, v_ea = gf2.eaagf2(nroots=1)
v_ip = np.linalg.norm(v_ip)**2
v_ea = np.linalg.norm(v_ea)**2
self.assertAlmostEqual(gf2.e_1b, -75.90803303224045, 6)
self.assertAlmostEqual(gf2.e_2b, -0.2378736532302642, 6)
self.assertAlmostEqual(e_ip, 0.45937490994065694, 6)
self.assertAlmostEqual(v_ip, 0.9726061540589924, 6)
self.assertAlmostEqual(e_ea, 0.15201672352177295, 6)
self.assertAlmostEqual(v_ea, 0.988560730917133, 6)
def test_moments(self):
# tests conservation of moments with compression
mol = gto.M(atom='Li 0 0 0; H 0 0 1', basis='cc-pvdz', verbose=0)
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
mf.run()
gf2 = agf2.RAGF2(mf, nmom=(3, 4)).run(max_cycle=3)
eri = gf2.ao2mo()
gf = gf2.gf
gf_occ, gf_vir = gf.get_occupied(), gf.get_virtual()
se_occ = agf2.ragf2_slow.build_se_part(gf2, eri, gf_occ, gf_vir)
se_vir = agf2.ragf2_slow.build_se_part(gf2, eri, gf_vir, gf_occ)
se = agf2.aux.combine(se_occ, se_vir)
def count_correct_moms(a, b, tol=1e-9):
n = 0
while True:
ma = a.moment(n)
mb = b.moment(n)
dif = (ma - mb) / np.mean(np.absolute(0.5 * (ma + mb)))
err = np.linalg.norm(dif)
if err < tol:
n += 1
else:
break
return n
se_s3 = se.compress(phys=None, n=(None, 3))
self.assertEqual(count_correct_moms(se, se_s3), 8)
se_s4 = se.compress(phys=None, n=(None, 4))
self.assertEqual(count_correct_moms(se, se_s4), 10)
gf = se_s4.get_greens_function(eri.fock)
se_g3 = se_s4.compress(phys=eri.fock, n=(3, None))
gf_g3 = se_g3.get_greens_function(eri.fock)
self.assertEqual(count_correct_moms(gf, gf_g3), 8)
gf = se_s4.get_greens_function(eri.fock)
se_g4 = se_s4.compress(phys=eri.fock, n=(4, None))
gf_g4 = se_g4.get_greens_function(eri.fock)
self.assertEqual(count_correct_moms(gf, gf_g4), 10)
def test_ragf2_frozen_outcore(self):
# test the frozen implementation with outcore QMOs
mf = scf.RHF(self.mol)
mf.conv_tol = self.mf.conv_tol
mf.incore_complete = True
mf.run()
gf2 = agf2.RAGF2(mf)
gf2.conv_tol = 1e-7
gf2.frozen = [2]
eri = gf2.ao2mo()
gf2.max_memory = 1
gf2.incore_complete = False
gf2.kernel(eri=eri)
e_ip, v_ip = gf2.ipagf2(nroots=1)
e_ea, v_ea = gf2.eaagf2(nroots=1)
v_ip = np.linalg.norm(v_ip)**2
v_ea = np.linalg.norm(v_ea)**2
self.assertAlmostEqual(gf2.e_1b, -75.90803303224045, 6)
self.assertAlmostEqual(gf2.e_2b, -0.2378736532302642, 6)
self.assertAlmostEqual(e_ip, 0.45937490994065694, 6)
self.assertAlmostEqual(v_ip, 0.9726061540589924, 6)
self.assertAlmostEqual(e_ea, 0.15201672352177295, 6)
self.assertAlmostEqual(v_ea, 0.988560730917133, 6)