def test_idx():
assert mol_list.e_idx(0) == 0
assert mol_list.e_idx(1) == 3
assert mol_list.switch_scheme(4).e_idx(0) == 2
assert mol_list.ph_idx(0, 0) == 1
assert mol_list.ph_idx(0, 1) == 2
assert mol_list.ph_idx(2, 1) == 8
assert mol_list.switch_scheme(4).ph_idx(2, 1) == 6
assert mol_list.switch_scheme(4).ph_idx(1, 0) == 3
def test_construct_MPO_scheme3():
Mmax = 10
J = (np.array([[0.0, -0.1, 0.0], [-0.1, 0.0, -0.3], [0.0, -0.3, 0.0]]) /
constant.au2ev)
mol_list = custom_mol_list(J)
mps2, mpo2 = construct_mps_mpo_2(mol_list, Mmax, nexciton)
mps3, mpo3 = construct_mps_mpo_2(mol_list.switch_scheme(3), Mmax, nexciton)
assert mpo2.ephtable == mpo3.ephtable
assert mpo2.pbond_list == mpo3.pbond_list
assert mpo3.distance(mpo2) == pytest.approx(0)
def test_optimization(scheme):
mps, mpo = construct_mps_mpo_2(mol_list.switch_scheme(scheme), procedure[0][0], nexciton)
mps.optimize_config.procedure = procedure
mps.optimize_config.method = "2site"
energy = optimize_mps(mps.copy(), mpo)
assert energy * constant.au2ev == pytest.approx(2.28614053133, rel=1e-5)
mps.optimize_config.method = "1site"
energy = optimize_mps(mps.copy(), mpo)
assert energy * constant.au2ev == pytest.approx(2.28614053133, rel=1e-5)
def test_construct_MPO():
Mmax = 10
mps1, mpo1 = construct_mps_mpo_2(mol_list.switch_scheme(1), Mmax, nexciton)
mps2, mpo2 = construct_mps_mpo_2(mol_list, Mmax, nexciton)
assert mpo1.ephtable == mpo2.ephtable
assert mpo1.pbond_list == mpo2.pbond_list
# for double precision the abs could be near 0. In single precision
# the norm of mpo2 is not correct. (mpo2.dot(mpo2) != mpo1.dot(mpo1)
# but mpo1.dot(mpo1) == mpo1.dot(mpo2)). Reason unknown
assert mpo1.distance(mpo2) == pytest.approx(0, abs=1e-3)
def test_general_mpo_MolList(mol_list, scheme):
if scheme == 4:
mol_list1 = mol_list.switch_scheme(4)
else:
mol_list1 = mol_list
mol_list1.mol_list2_para()
mpo = Mpo.general_mpo(mol_list1,
const=Quantity(-mol_list1[0].gs_zpe *
mol_list1.mol_num))
mpo_std = Mpo(mol_list1)
check_result(mpo, mpo_std)
def test_intersite(scheme):
local_mlist = mol_list.switch_scheme(scheme)
mpo1 = Mpo.intersite(local_mlist, {0: r"a^\dagger"}, {}, Quantity(1.0))
mpo2 = Mpo.onsite(local_mlist, r"a^\dagger", mol_idx_set=[0])
assert mpo1.distance(mpo2) == pytest.approx(0, abs=1e-5)
mpo3 = Mpo.intersite(local_mlist, {2: r"a^\dagger a"}, {}, Quantity(1.0))
mpo4 = Mpo.onsite(local_mlist, r"a^\dagger a", mol_idx_set=[2])
assert mpo3.distance(mpo4) == pytest.approx(0, abs=1e-5)
mpo5 = Mpo.intersite(local_mlist, {2: r"a^\dagger a"}, {}, Quantity(0.5))
assert mpo5.add(mpo5).distance(mpo4) == pytest.approx(0, abs=1e-5)
mpo6 = Mpo.intersite(local_mlist, {
0: r"a^\dagger",
2: "a"
}, {}, Quantity(1.0))
mpo7 = Mpo.onsite(local_mlist, "a", mol_idx_set=[2])
assert mpo2.apply(mpo7).distance(mpo6) == pytest.approx(0, abs=1e-5)
# the tests are based on the similarity between scheme 2 and scheme 3
# so scheme 3 and scheme 4 will be skipped
if scheme == 2:
mpo8 = Mpo(local_mlist)
# a dirty hack to switch from scheme 2 to scheme 3
test_mlist = local_mlist.switch_scheme(2)
test_mlist.scheme = 3
mpo9 = Mpo(test_mlist)
mpo10 = Mpo.intersite(test_mlist, {
0: r"a^\dagger",
2: "a"
}, {}, Quantity(local_mlist.j_matrix[0, 2]))
mpo11 = Mpo.intersite(test_mlist, {
2: r"a^\dagger",
0: "a"
}, {}, Quantity(local_mlist.j_matrix[0, 2]))
assert mpo11.conj_trans().distance(mpo10) == pytest.approx(0, abs=1e-6)
assert mpo8.distance(mpo9 + mpo10 + mpo11) == pytest.approx(0,
abs=1e-6)
test_mlist.periodic = True
mpo12 = Mpo(test_mlist)
assert mpo12.distance(mpo9 + mpo10 + mpo11) == pytest.approx(0,
abs=1e-6)
ph_mpo1 = Mpo.ph_onsite(local_mlist, "b", 1, 1)
ph_mpo2 = Mpo.intersite(local_mlist, {}, {(1, 1): "b"})
assert ph_mpo1.distance(ph_mpo2) == pytest.approx(0, abs=1e-6)
def test_general_mpo_MolList2(mol_list, scheme, formula):
if scheme == 4:
mol_list1 = mol_list.switch_scheme(4)
else:
mol_list1 = mol_list
# scheme123
mol_list2 = MolList2.MolList_to_MolList2(mol_list1, formula=formula)
mpo_std = Mpo(mol_list1)
# classmethod method
mpo = Mpo.general_mpo(mol_list2,
const=Quantity(-mol_list[0].gs_zpe *
mol_list.mol_num))
check_result(mpo, mpo_std)
# __init__ method, same api
mpo = Mpo(mol_list2,
offset=Quantity(mol_list[0].gs_zpe * mol_list.mol_num))
check_result(mpo, mpo_std)