From bdbe858cbf8dc9ec76901afaa3329d8d54917af5 Mon Sep 17 00:00:00 2001 From: octavioroncero <79518920+octavioroncero@users.noreply.github.com> Date: Mon, 8 Mar 2021 13:18:29 +0100 Subject: [PATCH] Update README.md --- README.md | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 0096ba8..a484cdb 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@ -Madwave3: quantum wave packet program for triatomic systems -==== +# Madwave3: quantum wave packet program for triatomic systems -It is a fortran77 code, parallelized with MPI and openMP, + +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:: @@ -26,23 +26,28 @@ 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 -============ +## Installation All source programs (in fortran) and examples are downloaded by cloning the repository:: -$ git clone https://github.com/octavioroncero/madwave3 +``` + 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