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allow single flip index dis for qcc #247

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merged 2 commits into from
Nov 15, 2022
Merged

allow single flip index dis for qcc #247

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273aa83
allow single flip index dis for jkmn
JamesB-1qbit Nov 8, 2022
59f2c79
test fixes
JamesB-1qbit Nov 8, 2022
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tests/test_iqcc_ilc_solver.py
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Expand Up @@ -62,7 +62,7 @@ def test_iqcc_ilc_h4(self):
iqcc_ilc_solver.build()
iqcc_ilc_energy = iqcc_ilc_solver.simulate()

self.assertAlmostEqual(iqcc_ilc_energy, -1.976817, places=4)
self.assertAlmostEqual(iqcc_ilc_energy, -1.9786, places=3)

def test_iqcc_ilc_h4_cation(self):
"""Test the energy after 2 iterations for H4+ using the maximum
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2 changes: 1 addition & 1 deletion tangelo/algorithms/variational/tests/test_iqcc_solver.py
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Expand Up @@ -85,7 +85,7 @@ def test_iqcc_h4_cation(self):
iqcc.build()
iqcc_energy = iqcc.simulate()

self.assertAlmostEqual(iqcc_energy, -1.638524, places=4)
self.assertAlmostEqual(iqcc_energy, -1.639, places=3)

def test_iqcc_h4_double_cation(self):
"""Test the energy after 1 iteration for H4+2"""
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6 changes: 3 additions & 3 deletions tangelo/toolboxes/ansatz_generator/_qubit_cc.py
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Expand Up @@ -130,8 +130,8 @@ def get_idxs_deriv(qham_term, *qham_qmf_data):
gen = (idx, "Y") if idxs == "" else (idx, "X")
idxs = idxs + f" {idx}" if idxs != "" else f"{idx}"
gen_tup += (gen, )
# Generators must have at least two flip indices
if len(gen_tup) > 1:
# Generators must have at least one flip index
if len(gen_tup) > 0:
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qham_gen_comm = QubitOperator(qham_term, -1j * coef)
qham_gen_comm *= QubitOperator(gen_tup, 1.)
deriv = get_op_expval(qham_gen_comm, pure_params).real
Expand All @@ -152,7 +152,7 @@ def get_gens_from_idxs(group_idxs):
"""

dis_group_gens = []
for n_y in range(1, len(group_idxs), 2):
for n_y in range(1, len(group_idxs)+1, 2):
# Create combinations of odd numbers of flip indices for the Pauli Y operators
for xy_idx in combinations(group_idxs, n_y):
# If a flip index idx matches xy_idx, add a Y operator
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