 src | |
  ao_basis.py | This module implements the functions that constructs atomic orbital basis by n Gaussian Type Orbitals (nGTO) |
  defaults.py | This module implements the functions that set up default parameters for different types of simulations |
  detect_g09.py | This module implements a function that detect columns showing gradients, molecular energies, molecular orbitals, and atomic basis information written in the Gaussian09 output file; also implements a function that shows the detected columns for debugging |
  detect_gms.py | This module implements a function that detect columns showing gradients, molecular energies, molecular orbitals, and atomic basis information written in the GAMESS output file; also implements a function that shows the detected columns for debugging |
  extract_g09.py | This module implements the functions that extract atomic forces , molecular energies, molecular orbitals, and atomic basis information written in Gaussian output file |
  extract_gms.py | This module implements the functions that extract atomic forces , molecular energies, molecular orbitals, and atomic basis information written in gamess output file |
  hamiltonian_el.py | This module defines the functions that return time-averaged energy and the Non-Adiabatic couplings (NACs) |
  hamiltonian_vib.py | This module implements the function which creates and updates ham_vib vibronic hamiltonian object |
  include_mm.py | This module defines a function initializing "Hamiltonian" objects for MM part |
  main.py | This module sets initial parameters from GAMESS output, creates initial system, and executes runMD script |
  md.py | This module implements functions setting initial system and executing NA-MD calculation |
  misc.py | This module implements a function reducing matrix sizes according to active_space |
  moment.py | This program implements the module that calculates and returns the dipole moment matrixes at given space coordinates r like <MO(t)| r |MO(t+dt)> |
  overlap.py | This module implements the functions that calculates the overlap matrixes of atomic and molecular orbitals with different time steps |
  path_libra_lib.py | This module defines the function which makes paths to the libra libraries |
  print_results.py | This module implements the functions which print out the results of NA-MD calculation |
  reorder_matrices.py | This module implements a function that reorders elements of density matrices or energy ones according to a permutation "perm" |
  states.py | This module defines the function which creates a list of ground and excited states |
  x_to_libra_g09.py | This module implements the functions that extract parameters from the gamess output file: atomic forces , molecular energies, molecular orbitals, and atomic basis information |
  x_to_libra_gms.py | This module implements the functions that extract parameters from the gamess output file: atomic forces , molecular energies, molecular orbitals, and atomic basis information |