def test_reiher_sf_lambda():
""" Reproduce Reiher et al orbital SF lambda from paper """
RANK = 200
NAME = path.join(path.dirname(__file__), '../integrals/eri_reiher.h5')
_, reiher_mf = load_casfile_to_pyscf(NAME, num_alpha=27, num_beta=27)
eri_rr, sf_factors = sf.factorize(reiher_mf._eri, RANK)
lambda_tot = sf.compute_lambda(reiher_mf, sf_factors)
assert eri_rr.shape[0] * 2 == 108
assert np.isclose(lambda_tot, 4258.0)
def test_reiher_df_lambda():
""" Reproduce Reiher et al orbital DF lambda from paper """
THRESH = 0.00125
NAME = path.join(path.dirname(__file__), '../integrals/eri_reiher.h5')
_, mf = load_casfile_to_pyscf(NAME, num_alpha=27, num_beta=27)
eri_rr, LR, L, Lxi = df.factorize(mf._eri, thresh=THRESH)
total_lambda = df.compute_lambda(mf, LR)
assert eri_rr.shape[0] * 2 == 108
assert L == 360
assert Lxi == 13031
assert np.isclose(np.round(total_lambda, decimals=1), 294.8)
def test_lambda():
integral_path = int_folder.__file__.replace('__init__.py', '')
thc_factor_file = os.path.join(integral_path, 'M_250_beta_16_eta_10.h5')
eri_file = os.path.join(integral_path, 'eri_reiher.h5')
with h5py.File(thc_factor_file, 'r') as fid:
MPQ = fid['MPQ'][...]
etaPp = fid['etaPp'][...]
_, mf = load_casfile_to_pyscf(eri_file, num_alpha=27, num_beta=27)
lambda_tot, nthc, _, _, _, _ = \
thc.compute_lambda(mf, etaPp=etaPp, MPQ=MPQ)
assert nthc == 250
assert np.isclose(np.round(lambda_tot), 294)
def test_reiher_sf_ccsd_t(self):
""" Reproduce Reiher et al FeMoco SF CCSD(T) errors from paper """
NAME = path.join(path.dirname(__file__), '../integrals/eri_reiher.h5')
_, mf = load_casfile_to_pyscf(NAME, num_alpha=27, num_beta=27)
_, ecorr, _ = factorized_ccsd_t(
mf, eri_rr=None) # use full (local) ERIs for 2-body
exact_energy = ecorr
rank = 100
eri_rr, _ = sf.factorize(mf._eri, rank)
_, ecorr, _ = factorized_ccsd_t(mf, eri_rr)
appx_energy = ecorr
error = (appx_energy - exact_energy) * 1E3 # mEh
assert np.isclose(np.round(error, decimals=2), 1.55)