RDMs transformation #341
Merged
RDMs transformation #341
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
* fixing syntax issue in post_init of dataclass (tequilahub#327) * fixing syntax issue in post_init of dataclass * phoenics dropped due to maintenance resources * more convenient randomization initialization for OO, avoiding numpy warnings * Update version.py (tequilahub#329)
* fixing syntax issue in post_init of dataclass (tequilahub#327) * phoenics support dropped * more convenient randomization initialization for OO, avoiding numpy warnings * Update qasm.py (tequilahub#334) Fixes issue tequilahub#332 * added methods to create annihilation, creation, sz, sp, sm and s2 operators in qubit representation (tequilahub#336) * Update qasm.py (tequilahub#335) * Update ci_chemistry_psi4.yml (psi4 --> conda-forge channel) * orbital names are better tracked through transformations (tequilahub#338) * keep basis info when re-initializing with mol.from_tequila * orbital-optimization gives back molecule in the original basis * more basis info (tequilahub#339) --------- Co-authored-by: davibinco <[email protected]>
kottmanj
reviewed
Apr 18, 2024
| @@ -1638,7 +1638,8 @@ def rdm2(self): | |||
| return None | |||
|
|
|||
| def compute_rdms(self, U: QCircuit = None, variables: Variables = None, spin_free: bool = True, | |||
| get_rdm1: bool = True, get_rdm2: bool = True, ordering="dirac", use_hcb: bool = False): | |||
| get_rdm1: bool = True, get_rdm2: bool = True, ordering="dirac", use_hcb: bool = False, | |||
| rdm_trafo: QubitHamiltonian = False): | |||
There was a problem hiding this comment.
default should be None instead of False
otherwise if rdm_trafo is None further down doesn't work as intended
kottmanj
approved these changes
Apr 24, 2024
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.
No description provided.