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Generalize ElectronicEigenvalues and add MolecularOrbitals #280

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Generalize ElectronicEigenvalues and add MolecularOrbitals #280

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@EBB2675 EBB2675 commented Nov 13, 2025 •
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Currently, ElectronicEigenvalues live under properties/band_structure.py, and it is highly solid-state centric.

This PR aims to generalize ElectronicEigenvalues and implement MolecularOrbitals accordingly.

No major changes are expected, only a generalization will follow.

Examples:

ElectronicEigenvalues.n_bands to ElectronicEigenvalues.n_states or ElectronicEigenvalues.n_levels

@EBB2675 EBB2675 linked an issue Nov 13, 2025 that may be closed by this pull request
Extend ElectronicEigenvalues to accommodate molecular quantum chemistry use cases #210
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@EBB2675 EBB2675 self-assigned this Nov 13, 2025
@EBB2675 EBB2675 added new feature New feature or request improvement/fix Improvement or fix of a previous feature Outputs labels Nov 13, 2025
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coveralls commented Nov 13, 2025

Pull Request Test Coverage Report for Build 19330756875

Details

  • 0 of 0 changed or added relevant lines in 0 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage remained the same at 83.592%
Totals Coverage Status
Change from base Build 19328820682: 0.0%
Covered Lines: 6883
Relevant Lines: 8234
💛 - Coveralls

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coveralls commented Nov 13, 2025 •
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Pull Request Test Coverage Report for Build 19358515762

Details

  • 0 of 0 changed or added relevant lines in 0 files are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage remained the same at 82.379%
Totals Coverage Status
Change from base Build 19345083530: 0.0%
Covered Lines: 6961
Relevant Lines: 8450
💛 - Coveralls

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Extend ElectronicEigenvalues to accommodate molecular quantum chemistry use cases

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