correct openshell errors in qchem #5655
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soranjh
changed the title
soranjh
changed the title
pennylane/qchem/hamiltonian.py
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| @@ -107,6 +107,11 @@ def _electron_integrals(*args): | |||
| Returns: | |||
| tuple[array[float]]: 1D tuple containing core constant, one- and two-electron integrals | |||
| """ | |||
| if mol.n_electrons % 2 == 1 or mol.mult != 1: | |||
| raise ValueError( | |||
| "Openshell systems are not supported. Change the charge or spin multiplicity of the molecule." | |||
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| "Openshell systems are not supported. Change the charge or spin multiplicity of the molecule." | |
| "Open shell systems are not supported. Change the charge or spin multiplicity of the molecule." |
Should there be a space?
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Shall we add a hyphen instead(open-shell) ?
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The literature contains different formats. Let's use open-shell everywhere.
Co-authored-by: Thomas R. Bromley <49409390+trbromley@users.noreply.github.com>
ddhawan11
changed the title
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## qchem_feature_branch #5655 +/- ##
========================================================
- Coverage 99.67% 99.67% -0.01%
========================================================
Files 415 416 +1
Lines 38615 38788 +173
========================================================
+ Hits 38490 38662 +172
- Misses 125 126 +1 ☔ View full report in Codecov by Sentry. |
|
[sc-61760] |
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Nice work @ddhawan11!
To understand things better on my end...
Everything (Hamiltonian, HF, and OpenFermion) other than molecule does not support open-shell systems? Only molecule.py supports open-shell systems?
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
ddhawan11
changed the base branch from
molecule_central_object
to
qchem_feature_branch
Co-authored-by: Austin Huang <65315367+austingmhuang@users.noreply.github.com>
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Thanks @ddhawan11, looks good. Please address my comments and I will approve.
Co-authored-by: soranjh <40344468+soranjh@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: