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Implementation of Frozen Natural Orbitals (FNO) #358

Merged
merged 11 commits into from
Dec 8, 2023
Merged

Implementation of Frozen Natural Orbitals (FNO) #358

merged 11 commits into from
Dec 8, 2023

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alexfleury-sb
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@alexfleury-sb alexfleury-sb commented Dec 5, 2023 •
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Implementation of Frozen Natural Orbitals framework to truncate the virtual space. It works for the restricted and unrestricted cases.

@alexfleury-sb alexfleury-sb marked this pull request as ready for review December 6, 2023 21:00
ValentinS4t1qbit
ValentinS4t1qbit requested changes Dec 6, 2023
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Left a few comments. Unsure if changes are actually needed, but if not ping me and ill approve.

tangelo/toolboxes/molecular_computation/fno.py Outdated Show resolved Hide resolved
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Summary of changes:

  • threshold is now a float. Alpha and beta threshold are expected to be the same. It could be extended if a special use-case needs different threshold per spin.
  • I removed typehints. It also removes some dependencies, so I think it is the better alternative (at least before we start deprecating python<3.10, where typehinting is not standard).

ValentinS4t1qbit
ValentinS4t1qbit approved these changes Dec 8, 2023
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Thank you Alexandre ! We should add a small bit about FNO in our CChem notebook

@ValentinS4t1qbit ValentinS4t1qbit merged commit 4ab03bf into sandbox-quantum:develop Dec 8, 2023
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ValentinS4t1qbit added a commit that referenced this pull request Dec 20, 2023
@github-actions @ValentinS4t1qbit
@alexfleury-sb @JamesB-1qbit
New release v0.4.2 into main (#367)
44fe1d0 
* 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
@ValentinS4t1qbit @alexfleury-sb @JamesB-1qbit
Catchup: develop to match main v0.4.2 (#368)
da95678 
* 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
@github-actions @ValentinS4t1qbit
@alexfleury-sb @JamesB-1qbit @cburdine
New release v0.4.2 into main (sandbox-quantum#367)
ab70d71 
* 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]>
@alexfleury-sb alexfleury-sb deleted the frozen_natural_orbitals branch June 17, 2024 14:48
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@ValentinS4t1qbit ValentinS4t1qbit ValentinS4t1qbit approved these changes

@JamesB-1qbit JamesB-1qbit Awaiting requested review from JamesB-1qbit

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