[Phase 3] Implement Fuzzy Bond Order Analysis #2
Description
Task: Fuzzy Bond Order Implementation
Module: 3.1 Advanced Bond Order Methods
Priority: HIGH
Description
Implement fuzzy bond order analysis based on electron density.
Tasks
- Implement fuzzy atom definition
- Calculate fuzzy overlap populations
- Compute fuzzy bond orders
- Generate bond order matrix
- Validate against Multiwfn reference
Files
- pymultiwfn/bonding/fuzzy.py
- tests/bonding/test_fuzzy_bond_order.py (12 tests)
API
tpython
from pymultiwfn import Bonding
bond = Bonding('molecule.fch')
fbo = bond.get_fuzzy_bond_order(atom_i=1, atom_j=2)