Spinor - Development

Overview

The Spinor source code is organized in one main file by the name of 'spinor.c' which contains the Spinor main function. All other Spinor sources are considered modules and are located in the Modules subdirectory. Each of these modules (except for 'physmathconst.h') provides a header file (*.h) and a source file (*.c) with the same name. Most module names are self-explanatory.

Download & Install

Just click on Spinor-Citrus-2.tgz to download the package. Type tar xzvf Spinor-Citrus-1.tgz to unpack or, alternatively, gunzip and untar the file in two separate steps. This creates a directory named Spinor which contains a subdirectory Modules and all source files. Change into the Spinor directory and customize the makefile. Then type make which should leave you with the spinor executable in the same directory. Make sure that you are using a GNU/make compatible version of make.

Much of Spinors internal working is strongly influenced by six data structures, all of which are defined in one of the modules header files:

"parameter.h"		defines 'param_t' which holds the parameter settings
"wavex.h"		defines 'wavex' which holds the plane wave expansion of the wave functions
"e_density.h"		defines 'e_density' which holds the electron density and spin polarization in real and reciprocal space
"ewald.h"		defines 'ewald_t' which holds Ewald integral tables
"symmetry.h"		defines 'symm_t' which holds symmetry operations and special k-points
"v_unipp.h"		defines 'v_unipp' which holds the pseudopotential structures, and related data

To get a feeling of what is going on take a look at these structures and then start looking through the main Spinor file 'spinor.c' located in the Spinor directory. All files are well documented.

To Do

• Add a flag to use binary format for temporary files when no protability is required.

Copyleft

'Spinor' - Spinor Plane Wave Pseudopotential Density Functional Code
Copyright (C) 2000 University of California, Santa Barbara

This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.

This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.

You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA