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[Phase 3] Implement Delocalization Index (DI) #4

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#7
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[Phase 3] Implement Delocalization Index (DI)#4
#7
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feature-requestRequest for a new feature or capabilitypriority: highSignificant impact or important project workstaleNeeds follow-up after a long period without activitystatus: needs-reviewNeeds maintainer review before implementation or merge
@newtontech

Description

@newtontech
newtontech
opened on Mar 2, 2026

Task: Delocalization Index Implementation

Module: 3.1 Advanced Bond Order Methods
Priority: HIGH

Description

Implement electron pair delocalization index for analyzing aromaticity.

Tasks

  • Calculate electron pair delocalization between atoms
  • Implement 3-center delocalization index
  • Compute aromaticity indices from DI
  • Generate DI matrices

Files

  • pymultiwfn/bonding/delocalization.py
  • tests/bonding/test_delocalization_index.py (15 tests)

Acceptance Criteria

  • Accurate DI calculations
  • 3-center DI working
  • Aromaticity detection
  • 15 passing tests

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    feature-requestRequest for a new feature or capabilitypriority: highSignificant impact or important project workstaleNeeds follow-up after a long period without activitystatus: needs-reviewNeeds maintainer review before implementation or merge

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