.Gaussian


Basic requirements:
A UNIX or LINUX system.
The GAUSSIAN03/09 package (source code).
A FORTRAN90 compiler.

Installation:
Before installing ANT.G , the GAUSSIAN03/09 package must have been compiled using the standard procedure as described in its installation instructions. Once the installation log file make.log has been generated in the GAUSSIAN03/09 installation directory, the installation script install.g03/g09 can read the preprocessor (PFLAGS) and compilation flags (CFLAGS) GAUSSIAN03/09 has been compiled with. If you don't have the make.log file available or the automatic installation does not work for some reason, you have to find out the flags yourself and edit the installation script install.g03/g09 accordingly, i.e., you have to edit the variables PFLAGS, CFLAGS, EXTRALIBS, LFLAGS (see below for further explanations). Now follow these steps to install ANT.G on your computer:

    Untar the ANT.G package in a directory of your choice:

    > tar -xvf ANT.G-x.x.x.tar

    This creates a directory ANT.G-x.x.x with the directory tree containing all files necessary for the installation of ANT.G. Change to the installation directory:

    > cd ANT.G-x.x.x/install


    Edit the installation script install.g03/g09 (choose the appropriate one according the version of GAUSSIAN you are using). This script automatically reads the GAUSSIAN03/09 source files l101.F and l502.F and creates modified versions.  The subroutine caldsu.f is also extracted from the file utilam.F and a modified version is generated which does not abort when the charge density does not integrate exactly to the number of electrons of the cluster. You must change the system dependent variables g03root/g09root and F90 which hold information on the path of the GAUSSIAN03/09 package and the path of the FORTRAN90 compiler. Now run the script:

    > ./install.g03
    or
> ./install.g09

This creates a new link: l101.exe, which reads the string job_name from the title line in the GAUSSIAN input file to be used to name all files .It also creates the library l502.a. Do not worry about the error messages towards the end as long as the library l502.a has been created in the directory lib. The include file make.in is also created and moved to the src directory. The file make.in holds the preprocessor (PREPROC), compilation (CFLAGS), and linking flags (LFLAGS), and the library paths (GAUSSLIBS) that are necessary to compile ANT.G and link it with GAUSSIAN03/09. Change now to the src directory:

    > cd ../src

    Compile and link ANT.G by executing the make file:

    > make -f Makefile.g03/g09

This creates the main new link l502.exe which calls ANT.G for the calculation of the density matrix in the NEGF formalism during the self-consistency and evaluates the transmission function, DOS, etc. after convergence.

If some error occurs during compilation or linking or if the program does not work properly, edit the include file make.in: You might need to get rid of some compilation flags (CFLAGS). Taking away almost all the compilation flags normally solves the problem. But don't take away the target processor flag (e.g., -tp for Portland compiler). You should also check that the preprocessor flags (PFLAGS) are the ones needed. You can check all this in the make.log file generated in the GAUSSIAN compilaton. Then try to compile and link again by executing:

> make -f Makefile.g03/g09 clean

If the installation was successful the modified links l101.exe and l502.exe should have been generated in the directory ANT.G-x.x.x/bin. You might have to change permissions.

    After the installation is completed set an environment variable ANT in your shell script (.bashrc .tcshrc , etc.) which holds the directory path where ANT.G has been installed as, e.g., for bash:

    > export ANT=$HOME/.../ANT.G-x.x.x.

    And you are all set.
 
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