def load_wfn(self, model):
r"""Load tda wavefunction
"""
mps_l_cano = Mps.load(model, "mps_l_cano.npz")
mps_r_cano = Mps.load(model, "mps_r_cano.npz")
tangent_u_dict = np.load("tangent_u.npz")
tangent_u = [tangent_u_dict[str(i)] if str(i) in tangent_u_dict.keys()
else None for i in range(mps_l_cano.site_num)]
tda_coeff_list = []
for iroot in range(self.nroots):
tda_coeff_dict = np.load(f"tda_coeff_{iroot}.npz")
tda_coeff = [tda_coeff_dict[str(i)] if str(i) in tda_coeff_dict.keys()
else None for i in range(mps_l_cano.site_num)]
tda_coeff_list.append(tda_coeff)
self.wfn = [mps_l_cano, mps_r_cano, tangent_u, tda_coeff_list]
def test_csvd():
np.random.seed(0)
mps1, mpo = construct_mps_mpo_2(mol_list, procedure[0][0], nexciton)
mps1.threshold = 1e-6
mps1.optimize_config.procedure = procedure
optimize_mps(mps1, mpo)
mps1.compress()
mps2 = Mps.load(mol_list, os.path.join(cur_dir, "test_svd_qn.npz"))
d = pytest.approx(mps1.distance(mps2), abs=1e-4)
# the same direction or opposite direction
assert d == 0 or d == 2
def test_save_load():
mps = Mpo.onsite(parameter.mol_list, "a^\dagger",
mol_idx_set={0}).apply(Mps.gs(parameter.mol_list, False))
mpo = Mpo(parameter.mol_list)
mps1 = mps.copy()
for i in range(2):
mps1 = mps1.evolve(mpo, 10)
mps2 = mps.evolve(mpo, 10)
fname = "test.npz"
mps2.dump(fname)
mps2 = Mps.load(parameter.mol_list, fname)
mps2 = mps2.evolve(mpo, 10)
assert np.allclose(mps1.e_occupations, mps2.e_occupations)
os.remove(fname)
def test_save_load():
model = holstein_model
mps = Mpo.onsite(model, r"a^\dagger", dof_set={0}) @ Mps.ground_state(
model, False)
mpo = Mpo(model)
mps1 = mps.copy()
for i in range(2):
mps1 = mps1.evolve(mpo, 10)
mps2 = mps.evolve(mpo, 10)
fname = "test.npz"
mps2.dump(fname)
mps2 = Mps.load(model, fname)
mps2 = mps2.evolve(mpo, 10)
assert np.allclose(mps1.e_occupations, mps2.e_occupations)
os.remove(fname)
def test_save_load():
mol_list = custom_mol_list(hartrees=[True, False])
mps = Mpo.onsite(mol_list, "a^\dagger", mol_idx_set={0}) @ Mps.gs(
mol_list, False)
mpo = Mpo(mol_list)
mps1 = mps.copy()
for i in range(2):
mps1 = mps1.evolve(mpo, 10)
mps2 = mps.evolve(mpo, 10)
fname = "test.npz"
mps2.dump(fname)
mps2 = Mps.load(mol_list, fname)
mps2 = mps2.evolve(mpo, 10)
assert np.allclose(mps1.e_occupations, mps2.e_occupations)
os.remove(fname)
