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README
Copyright (C) 2003-2025 ABINIT group (XG) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt . ******************************************************************* This README is in the Infos/Theory directory of the abinit package. It has the aim to described the purpose and content of this "Theory" directory. ------------------------------------------------------------------- 0. Introduction There is a gap between the theory, as published in the scientific papers, on which a code like ABINIT is build, and the documentation that can be contained in the different routines. Indeed, scientific papers cannot refer to specific routines to describe where and how the formulas are implemented, while the information that can be put in a routine cannot conveniently have the mathematical format that is required to represent formulas. The documentation that you will find in this directory has precisly the aim to bridge the gap. In the future, we hope to be able to set up a system of hyperlinks that will connect the routines, the theory files, and the scientific papers. -------------------------------------------------------------------- 1. Classification of theory documents First, we will describe two types of theory documents, that are included in this directory : - those of which the sources are available (e.g. a .tex file) - those of which the sources are not available (e.g. a .pdf or .ps file) The documents of the first type (.tex) are much more flexible, of course, can have hyperlinks, and can be maintained. Note that the compiled version of the .tex documents can be prepared automatically by typing make theory in the ~abinit/doc directory. There are other theory documents, not present in this directory. Indeed, one does not have often the time to generate a nice .tex file. Handwritten documents can still be a valuable source of information about the code. Conference presentations (e.g. in PowerPoint) can be also quite interesting. So, it was decided to constitute a library of documents that would also include some scanned hand-written documents and ppt presentations. Still, such documents can be very large, and the direct inclusion within the ABINIT package is not be worth. We consider these to form a third class of documents. Such documents are available on the ABINIT community Web site : http:// ... --------------------------------------------------------------- 2. List of documents 2.1. .tex in the Theory directory 2.1.1. geometry.tex ABINIT data structures and their theoretical justifications Geometric considerations Describes real space and reciprocal space conventions, as well as symmetry operations 2.1.2. 1WF.tex ABINIT data structures and their theoretical justifications Representation and conversion of one wavefunction 2.1.3. set_WFs.tex ABINIT data structures and their theoretical justifications Representation and conversion of the set of wavefunctions 2.1.4. noncol.tex Non colinear magnetism 2.2. Other documents in the Theory directory 2.2.1. gwa.pdf The GW formalism : basic equations, and conventions 2.2.2. vanderbilt-anaddb-notes.pdf Systematic treatment of crystal displacements, strains and polarization. Discussion notes by D. Vanderbilt. 2.2.3. elasticity-oganov.pdf Elastic constants, definitions and some discussion by A. Oganov. 2.2.4. elasticity-hamann_oganov_040611.pdf A note written by Don Hamann to A. Oganov. More info should be provided. 2.3. Documents on the community Web site 2.3.1. The ppt presentations of the 1st ABINIT developer workshop, Louvain-la-Neuve, November 6-8, 2002. (see the index of the community Web site) 2.3.2. SpinOrbit.XG.pdf Handwritten notes on the implementation of the spin-orbit (by XGonze, scanned by Y. Suzukawa and M. Mikami) 2.3.3. SpinOrbit.FJ.pdf Handwritten notes on the implementation of the spin-orbit, (by FJollet, scanned by Y. Suzukawa and M. Mikami) in French -----------------------------------------------------------------