It is a fortran code, parallelized with MPI and openMP, for the quantum propagation of wave packets describing the dynamics of triatomic systems, for treating state-to-state reactive and inelastic scattering::

$ 01(v,j) + 2 --> 02(v',j') + 1

and photodissociation::

$ 01-2 +h nu --> 01(v,j) +2 $ --> 02(v',j') + 1

in several electronic states, which are considered to be diabatic (diagonal) in the 01+2 reactant channel asymptote, and non-diagonal for 02+1 product channel, as a general situation.

The user-provided potential must be set for each particular 012 system, according to the examples. For photodissociation, the electric-dipole transition moments between the initial (adiabatic) and the final electronic states need also to be be provided.

The main program is mad3.out for the wave packet propagation, but also a bound state program, bndgrid.out, to calculate the initial vibrational state for photodissociation. There are other auxiliary programs to calculate the reactive/inelastic cross sections

All source programs (in fortran) and examples are downloaded by cloning the repository::

 git clone https://github.com/octavioroncero/madwave3

that will create the directory madwave3 with 4 sub-directories

      BIN  EXAMPLES  PES  SRC

For the instalation of the general purpose program::

$ cd BIN 

$ source ./colmad3.sh

and it will create 10 executables

bndgrid.out cheby-spectra.out cip.out crp.out distri.out distriREAC.out mad3.out rate.out rates2s.out sigma.out

which are independent on the potential used.

mad3.out (and bndgrid.out) read the potential, fragments wave functions and electric dipole moments in

../pot ../func ../dip ../bnd (the last two in the case of photodissociation)

in which the user-provided potential program write the required information.

An example (for H+HD using the BKMP2 PES) can be found in directory EXAMPLES/H+DH-v0j0::

$ ./colpot.sh

$ mkdir pot func dip

$ ./pot.out

will generate that information. colpot.sh is a shell that compile the "external potential" to generate pot.out. In EXAMPLES/H+DH-v0j0 there is an example on how make the interface for adapting a external potential code.

pot.out and all auxiliary programs reads the data included in "input.dat" organized in different namelists which is also used by mad3.out boundgrid.out codes to calculate state-to-state reation probabilities for each partial wave (total angular momenbtum J)