Installing the program as an user

First of all, to install the MCTDH package you have to go login to your cluster account.

    ssh USERNAME@login.cx1.hpc.ic.ac.uk

You should now be logged into your $HOME directory (/home/$USER). Make a backup of your bash profile. During the installation of the MCTDH package your bash profile will be changed, thus saving it is a good preventive measure:

    cp .bachrc .bashrc_13_10_2025

We are going to install the MCTDH package version 90dev. The installation script is in the following folder: /home/gaussian-devel/mctdh/mctdh90dev, this directory will be termed the MCTDH directory during this tutorial.

Go to this folder:

    cd /home/gaussian-devel/mctdh/mctdh90dev

Inside the install folder type:

    ./install_mctdh -u

The option "-u" is in order to add you as a new user to the already installed package. This install script can be stopped any time with "Ctrl C", thus if you think you have made a wrong choice, just run it again!

The install script asks a few simple questions, and automatically generates the executables and documentation:

1) The script requests your permission to modify your .bashrc profile.

    For your convenience I will write some statements to your
    configuration files 
    (i.e. to  ~/.profile or ~/.bashrc or ~/.cshrc or ~/.kshrc).
    "Your old ~/.XXX configuration file will be saved to ~/.save-XXX-$$."

    Choose: b) write the commands to my ~/.bashrc file
    (for bash users).
    Or    : c) rather write them to my ~/.cshrc file
    (for csh and tcsh users).'
    Or    : k) rather write them to my ~/.kshrc file
   (kcsh users).
    Or    : p) please, rather write them to my ~/.profile file.
              (alternative for ksh and bash users (not recommended)).
    Or    : y) yes, write the commands to my ~/.bashrc file.
     (same as b))
    Or    : n) no, do not touch my configuration files.

    (b|c|k|p|y|n) ? :

    Please answer "b", "c", "k", "p", or "y" or "n"'

Answer "yes"

2) The script requests your permission to copy the file .mctdhrc to your $HOME directory.

    The file mctdhrc may be copied to $HOME/.mctdhrc.
    The .bashrc will then source .mctdhrc.
    Doing so, the bash-functions cdm and minstall will be available
    and a link $HOME/mctdh -> $MCTDH_DIR will be installed.

    Shall I copy mctdhrc to $HOME/.mctdhrc (y/n) ? :

Answer "yes"

If the installation has been successful, you should see the message:

    --------------------------------------------------------------------------------
 
     *****  END OF NEW USER INSTALLATION  *****
    --------------------------------------------------------------------------------

At the end of the installation process, don't forget to source your .bashrc in order to set some environment variables. In your $HOME directory type:

    source .bashrc

When the .bashrc is sourced, the the hidden file .mctdhrc will then be sourced as well. The .mctdhrc script sets the link mctdh -> /home/gaussian-devel/mctdh/mctdh90dev, and defines the bash-function cdm and menv.

Now you should notice that:

A link to the folder /home/gaussian-devel/mctdh has been created in your HOME directory.
Now you have two new commands:

cdm: the command cdm cd-es to /home/gaussian-devel/mctdh/mctdh90dev and any subdirectory

menv: the MCTDH environment variables are listed

dd_generator: script which allows to create the required files to run dynamics calculation. The script asks a few simple questions, and automatically generates all the necessary files.