[Phase 3] Implement Delocalization Index (DI)

[newtontech]

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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