[Phase 3] Implement Intrinsic Bond Order (IBO) #3
Description
Task: Intrinsic Bond Order Implementation
Module: 3.1 Advanced Bond Order Methods
Priority: HIGH
Description
Implement intrinsic bond order (IBO) calculation with bond polarity correction.
Tasks
- Calculate intrinsic bond strength
- Implement bond polarity correction
- Generate bond order matrix
- Compare with Wiberg bond orders
Files
- pymultiwfn/bonding/intrinsic.py
- tests/bonding/test_intrinsic_bond.py (10 tests)
API
tpython
from pymultiwfn import Bonding
bond = Bonding('molecule.fch')
ibo = bond.get_intrinsic_bond_order(atom_i=1, atom_j=2)