mirror of https://github.com/abinit/abinit.git
198 lines
7.2 KiB
HTML
198 lines
7.2 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) 2000 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 following contributors to the ABINIT project
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between August 2000 and December 2000:
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Stephane Bernard, Stanimir Bonev,
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Razvan Caracas, Francois Detraux, Martin Fuchs, Philippe Ghosez,
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Francois Jollet, Masayoshi Mikami, Sa Nai,
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Jean-Yves Raty, Gian-Marco Rignanese,
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Aline Roy, Luc Sindic, Marc Torrent, David Vanderbilt,
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Matthieu Verstraete, Gilles Zerah.
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I think 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 3.0, released on December 23, 2000.
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Changes with respect to version 2.3 :
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A. Changes for the installation.
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B. Most noticeable changes in the code.
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C. WARNINGS.
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D. Other changes.
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__________________________________________________________________
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A. Changes for the installation.
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A1. Information : the directories Src_cut3d, Src_suscep and Src_nonlocal
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have been created. They are similar to other Src_* directories.
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They contain routines related to the cut3d utility,
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as well as to the computation of the
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susceptibility matrix, and the application of the non-local
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operator.
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__________________________________________________________________
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B. Most noticeable changes.
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B1. The ~abinit/doc/input_variables/keyhr.html file has been split into eight
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parts, as it was too long for frequent downloading.
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This work has been done by Razvan Caracas.
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B2. The computation of forces including the
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spin-orbit coupling is now available, in addition to the
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total energy and the electronic eigenenergies.
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This work has been done by M. Torrent, helped by
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G. Zerah, F. Jollet and me.
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Stresses and response functions are not yet available with
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spin-orbit coupling.
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F. Jollet, with S. Bernard, has also implemented
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the use of spin-orbit for Troullier-Martins type
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pseudopotentials, with the pspcod=5 format. See for example
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the file ~abinit/tests/Psps_for_tests/73ta.tm_so .
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B3. The computation of the polarisation using the Berry phase
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has been coded by Na Sai (helped by D. Vanderbilt).
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It is available for nsppol=1 or 2, but not yet with nspinor=2.
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See the input parameter kberry.
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B4. Introduction of Langevin dynamics (ionmov=8),
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by J.-Y. Raty. See also the new input variable "friction".
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B5. The utility program cut3d has been incorporated in the
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ABINIT package. Also, additional features are available:
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a file in the MOLEKEL format can be generated (this latter
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feature by R. Caracas). cut3d was originally developped
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by G.-M. Rignanese, followed by R. Caracas.
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B6. The converter of input wavefunctions is much general,
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and can now, for example, start from spin unpolarized
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wavefunctions a spin-polarized calculation, or vice-versa.
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The same is true for scalar or spinor wavefunctions.
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Also, symmetry can be used to generate a wavefunction at one
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k point, starting from another, symmetric k point.
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This allows to get rid off the NSC generation of unperturbed
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wavefunctions in the full Brillouin Zone, that was previously
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needed for RF calculations. Also in this case, the WFQ file
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is no more needed, if the k+q grid can be deduced from the
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k grid exactly.
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See test 90 of Test_v2 and the following ones.
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B7. The format of all source files as been changed, in order to
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allow for processing by the Robodoc self-documentation
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program (see http://www.xs4all.nl/~rfsber/Robo/robodoc.html
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and http://www.xs4all.nl/~rfsber/Robo/manual.html).
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See also the Warning C2.
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The ~abinit/doc/developers/rules_coding file has been
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updated accordingly. By the same token, the GNU GPL
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distribution licence has been mentioned in all source files,
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as well as documentation files.
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The pilot group was lead by M. Mikami, and included
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G. Zerah and me. Many developpers have contributed
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to the final reformatting :
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R. Caracas, F. Detraux, M. Fuchs, Ph. Ghosez,
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X. Gonze, F. Jollet, M. Mikami, J.-Y. Raty, M. Torrent,
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M. Verstraete, G. Zerah.
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B8. Routines (symlist.f and symspgr.f)
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that identify the spatial group of symmetry
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have been written by R. Caracas. However, the corresponding
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output is still only present in the log file,
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not yet in the main input file.
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B9. RF calculations can now be done with non-ordered set of atoms
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("type" should no more be increasing), as well as for
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dilatmx/=1.0, or for non-zero ecutsm.
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__________________________________________________________________
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C. WARNINGS
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C1. The input variable noseit has been replaced by mditemp,
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while noseft has been replaced by mdftemp.
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C2. (For developpers)
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In order to ease the writing of the script that generates
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"PARENT" routines before the self-documentation call to Robodoc,
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it was needed to impose a few additional coding rules :
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- subroutines should be used instead of functions
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- only one subroutine per file
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- the instruction CALL should
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always be the first of an instruction line. In particular,
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the construct :
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IF(condition) CALL subroutine !to be avoided
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should be avoided, and replaced by
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IF(condition) THEN
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CALL subroutine
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ENDIF
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(see ~abinit/doc/developers/rules_coding)
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C3. The parallel section of all the makefile_macros files
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has been simplified.
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The ~abinit/Infos/help.makefile_macros file
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contains now the description of the keywords
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for generation of the MPI-parallel version of abinit.
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Please report to us if there is some problem
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on your machine, if you are using one of these
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makefile_macros files.
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__________________________________________________________________
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D. Other changes.
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D1. Two new input variables have been introduced, to govern
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the disk I/O in the parallel case : localrdwf and localhead
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D2. Symmetry characters for the phonon eigenmodes at Gamma
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are computed automatically (coded by GMR).
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D3. Installation on Hitachi machine by Mikami-san.
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D4. The new 'getvel' and 'wall' input variables
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have been introduced by J.-Y. Raty.
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D5. Note the rule 8.e of ~abinit/doc/developers/rules_for_coding
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D6. A new file format (_STO) for wavefunctions is available, see the
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input variable nbndsto. Contributed by M. Torrent.
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D7. The new input variable 'prtwf' has been introduced,
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to eventually suppress the wavefunction file writing.
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D8. New makefile_macros, for DEC and Sun. Contributed by M. Torrent.
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D9. Cut3d bug correction, by S. Bonev. For other bug corrections,
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see the changes from v2.3.3 to v2.3.5 .
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D10. During the implementation of the ACFD computation of RPA correlation
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(by M. Fuchs), two new options for ixc have been coded :
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ixc=9 (exchange + RPA correlation part of the Perdew-Wang 92 functional)
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ixc=13 (Van Leeuwen-Baerends XC potential)
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</pre>
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