Modules
The pyVCHAM library is modularly designed to provide comprehensive functionalities.
Core Modules
Utility Modules
Core Modules
Each core module handles essential aspects of the pyVCHAM tool:
constants: Defines fundamental constants.
couplingfunct: Manages coupling functions for the off-diagonals elements of the Hamiltonian.
diabfunct: Handles diabatic functions for defining diagonal matrix elements of the Hamiltonian.
lvc: Implements linear vibronic coupling model.
opt_diag: Facilitates the optimization providing an initial guess.
Utility Modules
Utility modules provide supporting functionalities that enhance the core operations:
symm_vcham: Provides tools for handling symmetry operations within vibronic coupling models.
utils: Contains miscellaneous utility functions that aid in various computational tasks throughout the library.