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TKI - First phase#84

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NicoRenaud wants to merge 136 commits into
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sa_oo_vqe
Open

TKI - First phase#84
NicoRenaud wants to merge 136 commits into
devfrom
sa_oo_vqe

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@NicoRenaud

@NicoRenaud NicoRenaud commented Jun 2, 2025

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This PR is the result of the firs phase of the TKI project. It is (unfortunately) a large PR that combines different developments:

  • The possibility to do QPE and iterative QPE with both qiskit and pennylane QPE and IQPE #85
  • The possibility to do SA-OO-VQE with both qiskit and pennylane Refac saoovqe #87
  • The removal of qiskit as a required dependency (through qiskit-nature) to compute the second quantization Unfreeze qiskit #90
  • The introduction of new entries in qcschema to store the 2nd quantized Hamiltonian and its qubit mapped version Unfreeze qiskit #90
  • The addition of new ansatz for qiskit thanks to Seenivasan Ansatz library #76
  • A large refactoring of the code to simplify the structure Move secondq #92

@codecov

codecov Bot commented Jun 3, 2025

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Codecov Report

❌ Patch coverage is 75.11126% with 727 lines in your changes missing coverage. Please review.
✅ Project coverage is 71.77%. Comparing base (619cab6) to head (0e4c96c).

Files with missing lines Patch % Lines
qc2/data/fcidump/parser.py 0.00% 92 Missing ⚠️
qc2/algorithms/qiskit/ansatz/ucc.py 63.58% 48 Missing and 19 partials ⚠️
qc2/data/qcschema/qc_basis_set.py 50.00% 61 Missing ⚠️
qc2/algorithms/qiskit/ansatz/hatree_fock.py 60.20% 29 Missing and 10 partials ⚠️
qc2/algorithms/second_q/electronic_integrals.py 75.47% 19 Missing and 20 partials ⚠️
qc2/algorithms/qiskit/qubit_mappers/base_mapper.py 62.24% 34 Missing and 3 partials ⚠️
...ms/qiskit/ansatz/fermionic_excitation_generator.py 52.05% 30 Missing and 5 partials ⚠️
qc2/algorithms/utils/tensor_ordering.py 47.69% 30 Missing and 4 partials ⚠️
qc2/data/fcidump/dumper.py 15.38% 33 Missing ⚠️
qc2/data/fcidump/fcidump.py 51.56% 31 Missing ⚠️
... and 29 more
Additional details and impacted files
@@            Coverage Diff             @@
##             main      #84      +/-   ##
==========================================
- Coverage   74.65%   71.77%   -2.88%     
==========================================
  Files          37       79      +42     
  Lines        2004     4401    +2397     
  Branches      196      501     +305     
==========================================
+ Hits         1496     3159    +1663     
- Misses        427     1064     +637     
- Partials       81      178      +97     

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@NicoRenaud NicoRenaud requested a review from Emieeel June 17, 2025 10:26
@NicoRenaud NicoRenaud changed the title SA-OO-VQE TKI - First phase Aug 26, 2025
@NicoRenaud NicoRenaud changed the base branch from main to dev October 17, 2025 10:04
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