Madwave3: quantum wave packet program for triatomic systems

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

Installation

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 3 sub-directories

      BIN  EXAMPLES  SRC

For the instalation of the general purpose program::

$ cd BIN 
$ source ./colmad3.sh

or

$ cd BIN 
$ make main aux

the main (compiled with make main) programs are mad3.out and bndgrid.out devoted to the wavepacket propagation and bound state calculations.

A set of auxiliary programs are also generated (with make aux) devoted to the analysis and calculations of different properties after the wavepacket propagation. They are independent from the potential used. These programs are:

• distri.out
• distriREAC.out
• crp.out
• cip.out
• cipave.out
• rate.out
• rates2s.out
• inelastic-rates2s.out
• sigma.out
• cheby-spectra.out
• Einstein.out

Usage

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 writes the required information.

Examples

An example for the H+HD collision using an in-house PES can be found in the directory EXAMPLES/H+DH-v0j0. Please follow the instructions in the README file inside this folder for a detailed description of the input for each calculation and the steps to reproduce them.