NotImplementedError for ROHF in FNO #362
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alexfleury-sb
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ValentinS4t1qbit and
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* Helper class and functions for iFCI fragment import (#351) * Set the instance in a Qiskit runtime job (#352) * Added trim_qubits option to Circuit.split() (#353) * Measurement Controlled operations (CMEASURE) (#334) * Fix after qiskit update: qiskit_noise_model (#354) * Bugfix: DMET fragment object initialization from IntegralSolver fixed (#355) * added explicit mo_coeff for H4_cation (#356) * VQE get_rdm performance improvements (#357) * Implementation of Frozen Natural Orbitals (FNO) (#358) * UHF reference symmetry labels. (#360) * FNO: NotImplementedError for ROHF (#362) * Iterative Quantum Phase Estimation (#359) * README minor changes + feature overview link (#363) * Add feature list (#364) (#365) --------- Co-authored-by: Valentin Senicourt <[email protected]> Co-authored-by: AlexandreF-1qbit <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: ValentinS4t1qbit <[email protected]>
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* Main to catch up with develop (#344) * Helper class and functions for iFCI fragment import (#351) * Set the instance in a Qiskit runtime job (#352) * Added trim_qubits option to Circuit.split() (#353) * Measurement Controlled operations (CMEASURE) (#334) * Fix after qiskit update: qiskit_noise_model (#354) * Bugfix: DMET fragment object initialization from IntegralSolver fixed (#355) * added explicit mo_coeff for H4_cation (#356) * VQE get_rdm performance improvements (#357) * Implementation of Frozen Natural Orbitals (FNO) (#358) * UHF reference symmetry labels. (#360) * FNO: NotImplementedError for ROHF (#362) * Iterative Quantum Phase Estimation (#359) * README minor changes + feature overview link (#363) * Add feature list (#364) (#365) --------- Co-authored-by: Valentin Senicourt <[email protected]> Co-authored-by: AlexandreF-1qbit <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: ValentinS4t1qbit <[email protected]>
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May 31, 2024
* Helper class and functions for iFCI fragment import (sandbox-quantum#351) * Set the instance in a Qiskit runtime job (sandbox-quantum#352) * Added trim_qubits option to Circuit.split() (sandbox-quantum#353) * Measurement Controlled operations (CMEASURE) (sandbox-quantum#334) * Fix after qiskit update: qiskit_noise_model (sandbox-quantum#354) * Bugfix: DMET fragment object initialization from IntegralSolver fixed (sandbox-quantum#355) * added explicit mo_coeff for H4_cation (sandbox-quantum#356) * VQE get_rdm performance improvements (sandbox-quantum#357) * Implementation of Frozen Natural Orbitals (FNO) (sandbox-quantum#358) * UHF reference symmetry labels. (sandbox-quantum#360) * FNO: NotImplementedError for ROHF (sandbox-quantum#362) * Iterative Quantum Phase Estimation (sandbox-quantum#359) * README minor changes + feature overview link (sandbox-quantum#363) * Add feature list (sandbox-quantum#364) (sandbox-quantum#365) --------- Co-authored-by: Valentin Senicourt <[email protected]> Co-authored-by: AlexandreF-1qbit <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: ValentinS4t1qbit <[email protected]>
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Our MP2 backend (PySCF) convert automatically the RMP2 to UMP2 when an ROHF mean field is used. This has the side effect of setting the FNO MO coeffs differently per spin, therefore enforcing us to use UHF for spin!=0 molecules.