Add molecular_dipole function #5764
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**Context:** **Description of the Change:** Molecule is the central object for molecular_hamiltonian function **Benefits:** **Possible Drawbacks:** **Related GitHub Issues:** --------- Co-authored-by: soranjh <soran.jahangiri@gmail.com> Co-authored-by: Utkarsh <utkarshazad98@gmail.com> Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
…function (#5694) **Context:** Support Angstrom units along with Bohr **Description of the Change:** Molecule class and molecular_hamiltonian function now works with both Bohr and Angstrom units. **Benefits:** **Possible Drawbacks:** **Related GitHub Issues:** --------- Co-authored-by: soranjh <soran.jahangiri@gmail.com> Co-authored-by: Utkarsh <utkarshazad98@gmail.com> Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com> Co-authored-by: soranjh <40344468+soranjh@users.noreply.github.com> Co-authored-by: Thomas R. Bromley <49409390+trbromley@users.noreply.github.com>
**Context:** Changes openshell warnings. **Description of the Change:** Changed openshell warnings to work with new molecular_hamiltonian function **Benefits:** molecular_hamiltonian function works with openshell molecules when method is pyscf **Possible Drawbacks:** **Related GitHub Issues:** --------- Co-authored-by: soranjh <soran.jahangiri@gmail.com> Co-authored-by: Thomas R. Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com> Co-authored-by: soranjh <40344468+soranjh@users.noreply.github.com>
**Context:** added different mappings to molecular_hamiltonian function **Description of the Change:** molecular Hamiltonian can be mapped using different mapping schemes. **Benefits:** **Possible Drawbacks:** **Related GitHub Issues:** --------- Co-authored-by: soranjh <soran.jahangiri@gmail.com>
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[sc-62858] |
ddhawan11
changed the title
ddhawan11
changed the title
ddhawan11
requested review from
soranjh and
obliviateandsurrender
and removed request for
soranjh
obliviateandsurrender
requested changes
May 31, 2024
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #5764 +/- ##
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- Coverage 99.66% 99.66% -0.01%
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Files 415 415
Lines 39668 39407 -261
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- Hits 39537 39274 -263
- Misses 131 133 +2 ☔ View full report in Codecov by Sentry. |
soranjh
reviewed
Jun 5, 2024
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Thanks @ddhawan11, this looks great. Please address my minor comments/questions and I will approve.
soranjh
approved these changes
Jun 5, 2024
obliviateandsurrender
approved these changes
Jun 6, 2024
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Thanks @ddhawan11! Good to go once the final comment is resolved!
Co-authored-by: Utkarsh <utkarshazad98@gmail.com>
soranjh
requested changes
Jun 6, 2024
soranjh
approved these changes
Jun 6, 2024
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Context:
Add molecular_dipole function to calculate dipole moment operator in Pauli basis.
Description of the Change:
molecular_dipole function is analogous to molecular_hamiltonian function to calculate dipole moment operator with openfermion and dhf backends
Benefits:
Possible Drawbacks:
Related GitHub Issues: