================================================================================
【 ソフト名 】ratom++
【  作成者  】@dc1394
================================================================================

★これは何？
  原子について、Kohn-Sham方程式を有限要素で離散化して数値的に解くプログラムです。
  ratom ( https://code.google.com/p/ratom/ ) のコードを改良して、ratomの後継ソフ
　トウェアとなることを目指して開発を続けています。ビルドには以下のライブラリが必
　要です。
　・Boost C++ Libraries
　・Libxc
　・OpenBLAS

★ライセンス
  ratom++には Zbigniew Romanowski 氏による「ratom」のコードを用いています。こち
　らのライセンスは GNU GPL v3 になります。以下は「ratom」に付属のREADMEの内容で
　す。

  RAtom version 1.4.1
  Author: Zbigniew Romanowski
  e-mai: romz@wp.pl
  Date: 20 April 2011
  ===========================================
  
  RAtom solves nonlinear Kohn-Sham equation for an neutral atom.
  The adaptive algorithm based on finite element method (FEM) is implemented.
  
  -----------------------------------------------------------------------------
  The implemented algorithm is described in the following papers:
  
  1. Z. Romanowski, Adaptive solver of a Kohn-Sham equation for an atom
     Modelling Simul. Mater. Sci. Eng. vol. 17, 045001 (2009)
     
  2. Z. Romanowski: Application of h-adaptive, high order finite 
     element method to solve radial Schr旦dinger equation,
     Molecular Physics, vol. 107, pp. 1339-1348  (2009).
  -----------------------------------------------------------------------------
  
  Discretization of the differential eigenvalue problem is done
  by Finite Element method with Lobatto polynomials as a basis functions.
  
  Disctretization leads to generalized eigenvalue problem,
  which is solved by procedures from LAPACK libraries.
  
  The program RAtom is implemented in C++, it runs as a single thread. 
  It is distributed as a single "tar.gz" file.
  
  High order Gauss quadratures are applied in order to obtain 
  the total energy of atom with absolut accuracy of 1E-6 hartree.
  
  -----------------------------------------------------------------------------
  After extracting you obtain:
    ./bin    - directory with binary file RAtom.x after compilation
    ./doc    - directory with documentation
    ./exm    - directory with exemplary input files for all neutral atoms
    ./src    - directory with source code
    INSTALL  - instalation instruction
    README   - readme file
  
  
  -----------------------------------------------------------------------------
  In order to compile, change to ./src directory, adjust 
  Makefile.inc file and type 'make'.
  In file Makefile.inc there are following macros:
    LAPACK    # path to LAPACK library
    BLAS      # path to BLAS library
    CXX       # C++ compiler
    CXXFLAGS  # compiler flags
    CXXINCL   # compiler include directory
    CXXLIB    # linker libraries
  Values of the above macros must be set. If you use GCC C++ compiler, 
  you should only modify LAPACK and BLAS macros.
  
  -----------------------------------------------------------------------------
  After compilation the binary file RAtom.x will be stored in ./bin directory.
  Program RAtom.x requires one input parameter, which is a path to file
  with keywords. The format of input file for RAtom.x is very simple, and can be
  figure out by checking the examples.
  
  In order to check the functionality of RAtom program go to ./exm directory.
  The are 92 sub-directories in ./exm directory. Each sub-directory
  contains input file for atoms beteen Hydrogen and Uranium
  In order to run all prepared examples, go to ./exm directory and type ./run.
  Obtained solutions (i.e. total energies and eigenvalues) are listed
  in file solution.dat in each sub-directory.
  
  
  -----------------------------------------------------------------------------
  Directory ./src contains source code files with Makefile, 
  Makefile.inc and Makefile.lib.
  There are folowing directories in ./src:
    ./Alg    - wrapper for selected procedures from LAPACK library;
    ./ExCorr - exchange correlation potentials (basic functionality);
    ./Fem1D  - solves adaptively selected ordinary differential 
               equation and eigenvalue problem in one dimension;
    ./Integ  - numerical integration: Gaussian quadratures and adaptive;
    ./Ks     - solves linear and non-linear Kohn-Sham equation for an atom;
    ./Util   - utilities;
  
  
  -----------------------------------------------------------------------------
  In directory ./src/Ks there is the file "main.cpp".
  It is recommended to star reading the program from this file.
  
  
  Best regards,
  Zbigniew Romanowski
  romz@wp.pl
  
  ----- END-OF-FILE -----

　ratom++にはBoostコミュニティによるBoost C++ Librariesを使用しています。こちら
　のライセンスは Boostライセンス になります。

/* Boost Software License - Version 1.0 - August 17th, 2003
*
* Permission is hereby granted, free of charge, to any person or organization
* obtaining a copy of the software and accompanying documentation covered by
* this license (the "Software") to use, reproduce, display, distribute,
* execute, and transmit the Software, and to prepare derivative works of the
* Software, and to permit third-parties to whom the Software is furnished to
* do so, all subject to the following:

* The copyright notices in the Software and this entire statement, including
* the above license grant, this restriction and the following disclaimer,
* must be included in all copies of the Software, in whole or in part, and
* all derivative works of the Software, unless such copies or derivative
* works are solely in the form of machine-executable object code generated by
* a source language processor.

* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
* FITNESS FOR A PARTICULAR PURPOSE, TITLE AND NON-INFRINGEMENT. IN NO EVENT
* SHALL THE COPYRIGHT HOLDERS OR ANYONE DISTRIBUTING THE SOFTWARE BE LIABLE
* FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
* ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
* DEALINGS IN THE SOFTWARE.
*/

　ratom++にはMiguel A. L. MarquesらによるLibxcを使用しています。こちらのライセン
　スはMozilla Public License 2.0になります。

　ratom++にはMiguel A. L. MarquesらによるOpenBLASを使用しています。こちらのライ
　センスはBSDライセンスになります。