-
Notifications
You must be signed in to change notification settings - Fork 30
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
NotImplementedError for ROHF in FNO #362
Merged
ValentinS4t1qbit
merged 3 commits into
sandbox-quantum:develop
from
alexfleury-sb:fix_fno_rohf
Dec 8, 2023
Merged
NotImplementedError for ROHF in FNO #362
ValentinS4t1qbit
merged 3 commits into
sandbox-quantum:develop
from
alexfleury-sb:fix_fno_rohf
Dec 8, 2023
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
alexfleury-sb
requested review from
ValentinS4t1qbit and
JamesB-1qbit
as code owners
December 8, 2023 20:45
ValentinS4t1qbit
approved these changes
Dec 8, 2023
ValentinS4t1qbit
added a commit
that referenced
this pull request
Dec 20, 2023
* 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]>
ValentinS4t1qbit
added a commit
that referenced
this pull request
Dec 20, 2023
* 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]>
cburdine
pushed a commit
to cburdine/Tangelo
that referenced
this pull request
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]>
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.