mirror of https://github.com/abinit/abinit.git
234 lines
10 KiB
HTML
234 lines
10 KiB
HTML
<html>
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<head>
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<title>Release notes</title>
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</head>
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<body>
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<h5>Copyright (C) 2006 ABINIT group (XG)
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<br> This file is distributed under the terms of the GNU General Public License, see
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~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
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http://www.gnu.org/copyleft/gpl.txt </a>.
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<br> For the initials of contributors, see ~abinit/doc/developers/contributors .
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</h5>
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<pre>
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Many thanks to the contributors to the ABINIT project
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between September 2005 and June 2006. These release notes
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are relative to the progresses that have been made in ABINITv5.1 compared to v4.6.
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This combines "normal" contributions, on top of v4.6, that were included
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in an internally available v4.7,
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and a completely redesigned build mechanism, tested in v5.0 .
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Concerning the latter, most of the work has been done by Yann Pouillon who deserves
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very special thanks... There has been contributions to the build mechanism
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due to a few testers also
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(Pierre-Matthieu Anglade, Thierry Deutsch, Masayoshi Mikami,
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Gian-Marco Rignanese, ...).
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The list of "normal" contributors includes :
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P.-M. Anglade, J. Bhattacharjee, J.-M. Beuken, F. Bottin,
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P. Boulanger, F. Bruneval, M. Cote, T. Deutsch, M. Giantomassi, T. Hoefler, J. Jansen
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F. Jollet, S. Le Roux, Z. Levine, Mikami-san,
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P. Plaenitz, Y. Pouillon, G.-M. Rignanese,
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A. Roy, R. Shaltaf, L. Sindic, B. Tardif, M. Torrent, M. Verstraete,
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U. Waghmare, E. Walter, G. Zerah
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It is worth to read carefully
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all the modifications that are mentioned in the present file,
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and examine the links to help files or test cases ...
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This might take some time ...
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Please note the WARNINGS !
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Xavier
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__________________________________________________________________
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Version 5.1, released on February 22, 2006.
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Changes with respect to version 4.6 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Changes in the package, for developers
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D. Other changes (or on-going developments, not finalized)
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__________________________________________________________________
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A. WARNINGS
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A1. See the changes described in C1-C4.
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A2. The electron-phonon calculation still contained some bugs, that have been
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corrected in the v5.1.2, and then v5.1.3 by M. Verstraete (see D9). The tutorial
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has been updated.
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A3. Some small numerical changes have been done in the PAW, by MTorrent (on the order
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of 0.2 mHa on the total energy, see tests/tutorial paw1_2, paw1_3, paw1_3).
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A4. The default value of mqgrid and mqgriddg has been raised from 1201 to 3001.
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__________________________________________________________________
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B. Most noticeable achievements
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B1. The build system has been completely redesigned, as well as the structure
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of the ABINIT package. These changes are described in C1-C4.
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B2. GW part of ABINIT (improvements by F. Bruneval):
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(1) The GW part of ABINIT is now able to treat metals
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(2) The GW calculations can be done without plasmon-pole model
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(3) Hartree-Fock, screened exchange and COHSEX are implemented
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(4) The Faleev method, see PRL <b>93</b>, 126406 (2004), is implemented.
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Moreover, it is possible to do some self-consistency steps, by exploiting
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different datasets (of course this is still rather primitive ...).
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See the input variable gwcalctyp , as well as automatic tests Test_v4#84 to 88.
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See also Fabien Bruneval's thesis, for results obtained for Cuprous Oxyde (Cu2O) thanks
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to these techniques. A paper is in preparation.
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B3. GW part of ABINIT (improvements by R. Shaltaf, supervised by GM Rignanese):
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(1) Introduction of two new Plasmon Pole models
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for GW calculations. See the input variable "ppmodel".
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(2) Parallelisation of GW calculations on k points. Test case M has been created
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in tests/paral to show how this is working.
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(3) Added automatic tests for mrgscr utility,
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B4. New utilities have been created : AbinitInputMaker, StructureViewer, BandStructureMaker
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They can be found in util/users.
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They have been provided by Benjamin Tardif (under supervision of M. Cote, with also some help by Paul Boulanger)
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BandStructureMaker can be used in production (see the help file doc/users/AbinitBandStructureMaker_manual.pdf),
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the other utilities are still under development.
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BandStructureMaker provides an easy way to rapidly plot electronic band structures
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from Abinit output files.
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__________________________________________________________________
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C. Changes for the developers
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C1. The package has been completely reordered by Yann Pouillon,
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with the appearance of
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five main subdirectories of the top directory : src, lib, tests,
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doc, config .
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"src" now contains all the old "Src_xx" directories, whose names
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have been changed by the suppression of the prefix "Src". Inside
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these subdirectories, the structure is the same as previously
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"lib" now contains all the old "Lib_xx" directories, whose names
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have been changed by the suppression of the prefix "Lib". Inside
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these subdirectories, the structure is the same as previously
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"tests" now contains the old directories Tutorial, and Test_XX .
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Inside these subdirectories there has been some reordering,
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including the creation of "Input" subdirectories, containing
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all the input files.
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"doc" replaces the old "Infos". New subdirectories have been
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created inside "doc", to group the information for the
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users, the one for the maintainers, etc .
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"config" is a brand new directory, that contains most of the
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scripts and information needed to build ABINIT using the new build
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system.
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There are also less important subdirectories, like "util" or
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"extras" in which some previously existing files have been grouped,
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with some new ones.
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C2. The new build mechanism, set up by Yann Pouillon, is completely
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different with respect to the one of v4.6. The basic mechanism
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is described in part in the ~abinit/doc/install_notes/install_v5.1.html
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file. The reading of this file is mandatory to understand
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the modifications of the present v5.1 with respect to v4.6 .
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Automake and autoconf are used. For a more elaborate
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understanding of the build mechanism, the interesting person
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should dive inside ~abinit/config ...
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C3. There are now Makefile files in each directory. These Makefile
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files have been produced automatically by automake and autoconf. Most of them
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include only the basic targets defined by automake. The Makefile
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of several directories (~abinit, ~abinit/tests, ~abinit/doc, ~abinit/src)
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also contain additional, more elaborate targets.
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They can be obtained by typing "make help" or also
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"make help_dev" in the corresponding directory.
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C4. Two new src subdirectories have been created : 06geomoptim and 04occeig.
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Also, many routines have been moved from one of the src subdirectories
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to another, that corresponds better to their level of use, or in view of
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minimizing the time needed to compile partly the sources.
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C5. It is possible now to produce an executable that only deals with the
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GW part of abinit. Compilation is much faster, since it avoids compiling
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many routines e.g. those needed for the response functions.
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Simply type 'make abinitgw' just after 'configure', in the top
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ABINIT directory. An executable named 'abinitgw' will be produced.
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C6. A new directory ~abinit/src/02nlstrain has been created, and contains
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all the cont*str*.F90 routines previously stored in 02nonlocal.
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This is to allow changing the options of compilations of these routines,
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in order to allow for faster compilation, if they are not used.
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C7. Not everything is working yet ... For a list of problems,
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see the file ~abinit/KNOWN_PROBLEMS. This is the new name of the
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old ~ABINIT/Infos/known_problems file of v4.6 .
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__________________________________________________________________
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D. Other changes
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(or on-going developments, not yet finalized).
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D1. Localized Wannier functions can be computed, thanks to new capabilities
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of cut3d, provided by Joydeep Bhattacharjee, supervised by Umesh Waghmare.
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See Test_v4#47-49, and the cut3d help file on the Web,
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or ~ABINIT/Infos/cut3d_help.html
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Note : not yet maximally localized Wannier functions ; still somehow in development :
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should be in main abinit instead of cut3d.
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D2. New input variable inclvkb, to allow some speed up of the GW-screening calculation,
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at the expense of some loss of accuracy.
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D3. Parallelisation on the perturbations, by Philipp Plaenitz
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See new input variables paral_rf and ngroup_rf
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See Test_paral case K (warning : to be tested more carefully)
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D4. Parallelisation on the FFT based on MPI, by Torsten Hoefler.
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See new input variable gpara.
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Warning : still in development.
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D5. There is a new utility, named abilint, currently developed,
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by TDeutsch. This has the aim of building automatically
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interfaces between routines, to ease the checkings by compilers.
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(in development, not integrated in v5.1.1, although present in the GNUArch repository)
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D6. Improvements in the PAW part of ABINIT, by M. Torrent, F. Jollet and F. Bottin
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Tests of differeznt mixing schemes for PAW (see tests/v4/Input/t07.in).
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Actually, the PAW of ABINIT can now be used in production. Announcement
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by M. Torrent will follow...
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D7. New version of lobpcg : wfoptalg=5 (lobpcgII) (S. Le Roux, ARoy and GZerah)
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See GZ mail on Nov 7
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D8. Work on the self-consistency, by PM Anglade.
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(in development, not integrated in v5.1.1, although present in the GNUArch repository)
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D9. Bugs have been correctred in the electron-phonon part : in some cases,
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the computed phonon lifetimes of some branches were exchanged.
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D10. Parallelisation of the FFT in the case wfoptalg=4 (ARoy and GZerah)
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Still undergoing changes, also connected to modifications D3 and D4.
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D11. Bug fixes, from v5.1.2 to v5.1.4, by YPouillon, FBruneval, JJanssen, MBoulet,
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SPesant, MVerstra, MTorrent, JJansen, Lu Jianmin, ZLevine, EWalter, PPlaenitz, MMikami,
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LSindic, MGiantomassi.
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D12. New input variables for electron-phonon case have been added, from MVerstraete.
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These new input variables are : gkk2exist, gkk2write, gkk_rptexist, gkk_rptwrite,
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gkqexist, gkqwrite, phfrqexist, phfrqwrite.
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D13. It is now possible to read the starting electronic density from a _DEN file
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for self-consistent GS calculations (it was only possible for non SC runs before).
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In this case, both are read, and one obtains a perfect restart.
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Test have been changed : tests/v2/Input/t11.in and tests/v3/Input/t18.in
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(From MTorrent)
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</pre>
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