8 Technical details, installation and dimensioning

8.1Technical details

The SPRKKR-package is a collection of programs written throughout in FORTRAN 77 using some FORTRAN 90 extensions, that make the use of a FORTRAN 90 compiler unavoidable. The program package has been used so far under various Unix platforms (IBM, Compac/DEC, PC (Linux), Fujitsu, Cray) without problems. Of course the required computer resources depend on the size of the investigated system. For many applications a PC under Linux with around 1-2 GHz, 512 MB core memory and 300 MB disk space should be sufficient.

The SPRKKR-package is split into the programs kkrgen, kkrscf, clugen, and kkrchi with the corresponding main programs in the files kkrgen.f, kkrscf.f, clugen.f, and kkrchi.f, respectively, that in turn are generated automatically from the generic file kkrmain.f. The programs kkrgen, kkrscf, clugen, and kkrchi have many subroutines in common. Most of the subroutines are in separate files with the file name identical to the name of the subroutine. All source files are collected in one single directory together with a makefile and several auxiliary files.

8.2Installation

8.2.1 Mathematical libraries

The SPRKKR-package uses the mathematical libraries BLAS and of LAPACK. If these are not available on your computer, get them from the internet and install them. You may find these packages for example as part of your Linux distribution or can find the link to the corresponding home-page under http://olymp.phys.chemie.uni-muenchen.de/ak/ebert/.

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8.2.2 Unpacking

To install the SPRKKR-package, create a program directory, copy the program package file to that directory and unpack it:

mkdir progdir

cp sprkkr.tar.gz progdir cd progdir

gunzip sprkkr.tar.gz tar -xvf sprkkr.tar

8.2.3 Preparing the make file

Prepare a makefile for your machine by calling the unix script configure. If your operating system cannot be dealt with follow the instructions in the file README.

Supply the necessary information in the make file where to find the mathematical libraries BLAS and LAPACK on your computer.

Specify via the variable BIN in which directory you want to keep the executable programs, for example by setting BIN = ˜/bin or BIN = ..

Specify in the makefile the name of the program version. By default the version is identical with the name of the operating system leading for example to the program name kkrgenLinux. Thus, set VERSION= to get the plain program name kkrgen.

8.2.4 Compiling

To create the executable programs kkrgen, kkrscf, kkrchi and clugen use make by calling make gen

make scf make chi make clu

or

make all .

The programs can now be used in the standard way, e.g. via

/home/.../progdir/kkrgen < Fe.inp

Of course the full path /home/.../progdir/ can be omitted if you add the program directory to your standard path PATH. Alternatively you make copy the executable to any directory that is in your standard path PATH, as e.g. ˜/bin.

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