Modules

The pyVCHAM library is modularly designed to provide comprehensive functionalities.

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.