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`ElectronicStructureProblem` might generate a redundant operator
See original GitHub issueWhat is the expected enhancement?
ElectronicStructureProblem of main branch generates a redundant operator than that by stable though they are identical from matrix perspective. Because the operator is larger, qubit mapping takes more time with main branch than stable.
I think we need to apply reduce somewhere.
from qiskit_nature.drivers import Molecule
from qiskit_nature.drivers.second_quantization import ElectronicStructureDriverType, \
ElectronicStructureMoleculeDriver
from qiskit_nature.problems.second_quantization import ElectronicStructureProblem
h2_geometry = [('H', [0, 0, 0]), ('H', [0, 0, 1])]
molecule = Molecule(geometry=h2_geometry, charge=0, multiplicity=1)
driver = ElectronicStructureMoleculeDriver(molecule, basis="sto3g",
driver_type=ElectronicStructureDriverType.PYSCF)
es_problem = ElectronicStructureProblem(driver)
second_q_op = es_problem.second_q_ops()
lst = sorted(second_q_op[0].to_list(display_format="dense"), key=lambda e: e[0])
print(f'size {len(lst)}')
for op in lst:
print(op)
print("\nmatrix")
print(second_q_op[0].to_matrix())
main
size 28
('+-+-', (0.09839529174273506+0j))
('+-+-', (0.09839529174273506+0j))
('+--+', (-0.0983952917427351+0j))
('+--+', (-0.09839529174273509+0j))
('-++-', (-0.09839529174273509+0j))
('-++-', (-0.0983952917427351+0j))
('-+-+', (0.09839529174273512-0j))
('-+-+', (0.09839529174273512-0j))
('IIIN', (-0.589121003706083+0j))
('IINI', (-1.1108441798837272+0j))
('IINN', (-0.0983952917427351+0j))
('IINN', (0.31085338155985665+0j))
('IINN', (0.31085338155985653+0j))
('IINN', (-0.09839529174273509+0j))
('INII', (-0.589121003706083+0j))
('ININ', (0.326535373471287+0j))
('ININ', (0.326535373471287+0j))
('INNI', (0.31085338155985653+0j))
('INNI', (0.31085338155985665+0j))
('NIII', (-1.1108441798837272+0j))
('NIIN', (0.31085338155985665+0j))
('NIIN', (0.31085338155985653+0j))
('NINI', (0.3132012497647589+0j))
('NINI', (0.3132012497647589+0j))
('NNII', (-0.0983952917427351+0j))
('NNII', (0.31085338155985665+0j))
('NNII', (0.31085338155985653+0j))
('NNII', (-0.09839529174273509+0j))
matrix
(1, 1) (-0.589121003706083+0j)
(2, 2) (-1.1108441798837272+0j)
(3, 3) (-1.275049003955567+0j)
(4, 4) (-0.589121003706083+0j)
(5, 5) (-0.525171260469592+0j)
(10, 5) (0.19679058348547013+0j)
(6, 6) (-1.078258420470097+0j)
(9, 6) (0.19679058348547018-0j)
(7, 7) (-0.5893924975993629+0j)
(8, 8) (-1.1108441798837272+0j)
(6, 9) (0.19679058348547018-0j)
(9, 9) (-1.078258420470097+0j)
(5, 10) (0.19679058348547024+0j)
(10, 10) (-1.5952858602379365+0j)
(11, 11) (-1.137783921190063+0j)
(12, 12) (-1.275049003955567+0j)
(13, 13) (-0.5893924975993629+0j)
(14, 14) (-1.137783921190063+0j)
(15, 15) (-0.02721123519961588+0j)
stable/0.3
size 14
('+-+-', (0.19679058348547013+0j))
('+--+', (-0.19679058348547018+0j))
('-++-', (-0.19679058348547018+0j))
('-+-+', (0.19679058348547024+0j))
('IIIN', (-0.589121003706083+0j))
('IINI', (-1.1108441798837272+0j))
('IINN', (0.424916179634243+0j))
('INII', (-0.589121003706083+0j))
('ININ', (0.653070746942574+0j))
('INNI', (0.6217067631197132+0j))
('NIII', (-1.1108441798837272+0j))
('NIIN', (0.6217067631197132+0j))
('NINI', (0.6264024995295178+0j))
('NNII', (0.424916179634243+0j))
matrix
(1, 1) (-0.589121003706083+0j)
(2, 2) (-1.1108441798837272+0j)
(3, 3) (-1.275049003955567+0j)
(4, 4) (-0.589121003706083+0j)
(5, 5) (-0.525171260469592+0j)
(10, 5) (0.19679058348547013+0j)
(6, 6) (-1.078258420470097+0j)
(9, 6) (0.19679058348547018-0j)
(7, 7) (-0.5893924975993629+0j)
(8, 8) (-1.1108441798837272+0j)
(6, 9) (0.19679058348547018-0j)
(9, 9) (-1.078258420470097+0j)
(5, 10) (0.19679058348547024+0j)
(10, 10) (-1.5952858602379365+0j)
(11, 11) (-1.137783921190063+0j)
(12, 12) (-1.275049003955567+0j)
(13, 13) (-0.5893924975993629+0j)
(14, 14) (-1.137783921190063+0j)
(15, 15) (-0.02721123519961588+0j)
Issue Analytics
- State:
- Created 2 years ago
- Comments:6 (6 by maintainers)
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@t-imamichi would you mind opening a PR for these two changes?
It sounds good. If we call
_to_dense_label_datawithinsimplify(for example, as follows), the number of operators is reduced from 28 to 14.I’m fine to change the default
display_formattoo.