How letiziafiorucci/nja-cfs works
NJA-CFS is a Python toolkit for crystal-field and ligand-field calculations on transition-metal and lanthanoid complexes. Its main workflow is to prepare a configuration and CF/LF parameters, build and solve an electronic-structure Hamiltonian, then calculate and visualize properties such as magnetism. The README also highlights multiple parameterization schemes and CF-parameter manipulation and rotation. The two main scripts are excerpted, but the excerpts do not establish most internal calls; those links are therefore omitted rather than inferred.
Main entry points: nja_cfs_red.py Electronic calculation · crystdat.py CFP data · nja_cfs_v0.py Earlier implementation
Components 14
Calculation setup
- CF/LF parameters
nja_cfs_red.py - Parameterization schemes
nja_cfs_red.py - Parameter manipulation and rotation
nja_cfs_red.py - Electronic configuration
nja_cfs_red.py
Electronic structure
- CFP data
crystdat.py - Term basis and CFPs
nja_cfs_red.py - Reduced matrix elements
nja_cfs_red.py - Electronic calculation
nja_cfs_red.py - Hamiltonian
nja_cfs_red.py - Earlier implementation
nja_cfs_v0.py
Properties and results
- Magnetic properties
nja_cfs_red.py - Property analysis
nja_cfs_red.py - Result visualization
nja_cfs_red.py
Other components
- Researcher
Connections 16
- Researcher → CF/LF parameters: provides inputs
README.md - Researcher → Electronic configuration: selects configuration
README.md - Researcher → Parameterization schemes: chooses scheme
README.md - CF/LF parameters → Electronic calculation: configures
nja_cfs_red.py - Electronic configuration → Electronic calculation: selects basis
nja_cfs_red.py - Parameterization schemes → Electronic calculation: parameterizes
README.md - Parameter manipulation and rotation → CF/LF parameters: transforms
README.md - Electronic calculation → Hamiltonian: builds
nja_cfs_red.py - Electronic calculation → Magnetic properties: evaluates
nja_cfs_red.py - Magnetic properties → Hamiltonian: requests matrix
nja_cfs_red.py - Magnetic properties → Property analysis: produces results
nja_cfs_red.py - Property analysis → Result visualization: plots results
nja_cfs_red.py - Term basis and CFPs → CFP data: uses data
nja_cfs_red.py - Reduced matrix elements → Electronic calculation: supports calculations
nja_cfs_red.py - Earlier implementation → CFP data: imports data
nja_cfs_v0.py - Electronic calculation → CFP data: loads data
nja_cfs_red.py