第一原理分子動力学プログラム STATE Senri Wiki

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* Preliminaries [#a0105277]
In this section, how to obtain code and pseudopotentials, compile the program and prepare the environment are described briefly.
#Contents
** Obtaining the code [#z1cffec7]
STATE is not (yet) in the public domain and please ask developers for the latest version of the code (5.6.5 or later).

** Compilation [#cf4ce527]
** Compiling the code [#cf4ce527]
In this tutorial, we put source code, pseudopotentials, and data in the following directories~
-${HOME}/STATE/src
-${HOME}/STATE/gncpp
- ${HOME}/STATE/outs
-${HOME}/STATE/outs

and we are going to use the version 5.6.6 of STATE (state-5.6.6.tgz).~
copy the source code in the source directory (STATE/src) as
 $ cp /source/directory/state-5.6.6.tgz .
where ">" indicates the command prompt.~
Untar the source code
 $ tar zxf state-5.6.6.tgz
and get the source directory state-5.6.6/ in the current directory.
Then change directory
 $ cd state-5.6.6/src
and prepare Makefile (copy or make symbolic link to an appropriate hader file for Makefile)
 $ ln -s ../arch/make.arch.intel_smith make.arc
After editing "make.arch" as appropriate, type make
 $ make
to get the executable ("STATE").~
Further, to generate utility programs, go to the utility directory
 $ cd ../util
Edit "make.inc" according to your environment and type make
 $ make
then the programs are installed in the util/bin directory.

** Setup [#t15ffc1b]
** Setting up the environment [#t15ffc1b]
It is better to set a path to the utility programs. To do so, edit the .bashrc in the home directory and add the following line
 PATH=${PATH}:${HOME}/STATE/src/state-5.6.6/util/bin
and type
 $ source ~/.bashrc