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RSchr version 5.x
Author: Zbigniew Romanowski
e-mail: [email protected]
Interdisciplinary Centre for Mathematical and Computational Modelling
University of Warsaw, POLAND
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REFERENCE ARTICLE:
   Zbigniew Romanowski
   B-spline solver for one-electron Schroedinger equation
   Molecular Physics, Volume 109, Issue 22, pp. 2679-2691 (2011)
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1. The program RSchr-5 calculates the smallest eigenvalues of 
   the one-electron Schrödinger equation:

   [ -0.5 * \nabla^2 + U(r) ] \Psi(r) = \lambda \Psi(r)

2. This is the partial differential eigenvalue problem.

3. The problem is defined on the finite domain \Omega.

4. In the current implementation the domain \Omega is the box
   given by the cartesian product: 
     \Omega = [x0, x1] x [y0, y1] x [z0, z1]

5. The problem is solved with the zero Dirichlet applied on the boundary 
   of \Omega boundary conditions:
       \Psi(t) = 0  for each t \in \Omega

6. The implementation is based on Message Passing Interface (MPI).

7. The discretization of the above differential eigenvalue problem is done
   by Finite Element method with B-splines as a basis functions.
   
8. Disctretization leads to generalized eigenvalue problem.

9. RSchr-5 solves the generalized eigenvalue problem using SLEPc amd PETSc libraries.
   
9. The program RSchr is implemented in C++, it runs under MPI.

10. Further information related to the algorithm can be found in the reference article.

11. The content of the main directory: 
     bin/ ......... after instalation contains the binaries of RSchr program
     doc/ ......... documentation
     exm/ ......... examples
     lib/ ........ libraries required by RSchr
     log/ ......... after installation contains the log files
     src/ ......... source code of the RSchr program
     INSTALL ...... instllation instructions
     README ....... this file
     install-all .. installation script



12. Instructions concerning the installation can be found in 'INSTALL' file.

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