mirror of https://github.com/abinit/abinit.git
265 lines
11 KiB
HTML
265 lines
11 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) 2001 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 May 2001 and October 2001:
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Christophe Audouze, Jean-Michel Beuken, Razvan Caracas,
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Rex Godby, Francois Jollet, Masayoshi Mikami,
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Valerio Olevano, Giovanni Onida, Jean-Yves Raty,
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Lucia Reining, Gian-Marco Rignanese, Aline Roy,
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Luc Sindic, Jay Sullivan, Yasuko Suzukawa
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Stefan Tausendpfund, Marc Torrent, Matthieu Verstraete
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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 3.2, released on October 18, 2001.
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Changes with respect to version 3.1 :
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A. Changes for the installation.
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B. Most noticeable changes in the package
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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. Note that the directories Src_defs and Src_main have been created.
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The Src_main directory contains the sources of all the main
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programs (abinit.f, cut3d.f, ...), that are no more
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in the ~abinit top directory.
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The files basis_defs.f and psp_defs.f have been placed
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in the Src_defs directory, and their name changed to defs_basis.f
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and defs_psps.f . Other defs file have been placed there.
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See Infos/dirs_and_files
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A2. The files makefile_macros have been changed a lot.
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All the makefile_macros files provided in the package have been
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updated (and most must still be tried on the proper platform !)
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See the help.makefile_macros file for the up-to-date description of
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these files (in order to adapt your makefile_macros file,
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if it is not one of those provided in the package).
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(1) Default values have been provided for most macros in the
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makefile_macros files.
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(2) The meaning of the BLAS and LAPACK macros has changed,
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while BLAS_A and LAPACK_A have disappeared.
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(3) The BLAS library has been placed on the same
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footing as the other libraries (no need of "make blas"
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before "make allseq")
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Also, it is now possible to give tuned compiler options for the
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specific directories Src_2ffts, Src2_nonlocal and Src_4wfs.
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A3. New makefile_macros files have been created, noticeably
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for clusters of Intel/Linux and DecAlpha/Linux machines :
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~abinit/Machine_dept_files/Intel_P6/makefile_macros.PGI_MPICH
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and
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~abinit/Machine_dept_files/Intel_P6/makefile_macros.DecLinux.tux ,
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as well as for the use of the new Intel compiler (ifc) for Linux
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(see http://www.intel.com/software/products/compilers/f50/linux),
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~abinit/Machine_dept_files/Intel_P6/makefile_macros.Intel .
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The file
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~abinit/Machine_dept_files/Intel_P6/makefile_macros.PGI_paral
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has been moved to
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~abinit/Machine_dept_files/Intel_P6/makefile_macros.PGI_Lam .
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ABINIT has been modified for compilation under the 3.2-3
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release of the PGI compiler, and some makefile_macros
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are based on that release, noticeably
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~abinit/Machine_dept_files/Intel_P6/makefile_macros.PGI_prof
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A makefile_macros for MacOS X has been created, but more tests
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must still be done to release this Mac version of ABINIT.
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(JMB + XG)
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__________________________________________________________________
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B. Most noticeable changes.
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B1. Calculations of the band structure in the GW approximation are now
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possible. This is based on a program originally started
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by R.W. Godby, developped over the years by V. Olevano, G. Onida,
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L. Reining, M. Torrent, and incorporated in ABINIT
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by G.-M. Rignanese. The adequate output of ABINIT
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has been coded by M. Torrent, and modified by V. Olevano.
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For the time being, the documentation is
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still to be written (and this will take time !).
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An example of GW calculation is given in Test_v3, tests 30 to 32.
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B2. The recognition of the space group number (1 to 230)
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from the list of symmetry operations works now : it is
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tested extensively for all the 230 space groups
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in Test_v3, cases 15 to 19.
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(RC + XG)
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B3. The response-function calculations work with nsppol=2
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(spin-polarized calculations). See Test_v3, cases 22 to 24.
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B4. For antiferromagnetic materials, the CPU time can be divided
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by a factor of two, thanks to the use of Shubnikov symmetries.
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For ground-state calculation, use nsppol=1 with nspden=2
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(see the help file, as well as Test_v3/t20.in).
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For response-function calculations, Shubnikov symmetries
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are used to decrease the number of perturbations,
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with nsppol=1 and nspden=2 , see Test_v3/t24.in .
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The recognition of Shubnikov symmetries is implemented, as
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well as their generation, but the latter needs still some testing,
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and the corresponding input variables are still to be documented.
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(XG + RC)
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B5. The format of the ifc input file has been completely changed.
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Keywords are used now. These are documented in ifc_help.htm .
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The old input files do NOT work anymore.
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Examples of the new input files can be found in Test_v2 :
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cases 13,15,16,17,18,19,20,21,22,24,25,28,29,32,39 .
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B6. The implementation of non-collinear spin-magnetization
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calculations.
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The exchange-correlation part is computed by changing the
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direction of the magnetization, to make it directed
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along z (and always positive). This involves no approximation
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in the LDA case, while for the GGA, other implementations
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are possible. In particular, a small deviation from
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anti-ferromagnetism will not exactly reduce to the antiferromagnetic
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case when the deviation tends to zero. However, this effect
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is expected to be small.
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WARNING : Forces, stresses and response-functions
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are not yet coded, and symmetries cannot be used yet !
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See nsppol==4 and Test_v3/t27.in .
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(Contributed by Gilles Zerah).
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B8. In the framework of the self-documentation project, the Infos/Theory
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directory has been created. At present, it contains three documents
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that present the basic theory underlying the code, and that
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concerns (I) the definition of the cell and atoms geometry
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(and symmetries), (II) the definitions, storage, and
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conversion of one wavefunction,
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(III) the definitions, storage, and conversion of a
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set of wavefunctions. In the future, these documents should
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be linked to the sources. Investigation continue on how
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to make this in the framework of ROBODOC and TtH.
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(Contributed by MMikami, Yasuko Suzukawa , and XG)
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__________________________________________________________________
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C. WARNINGS
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C1. For developpers : there has been big changes due to the
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introduction of structured (derived) datatypes, and
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the associated modules defs_common.f, ...
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For example, the number of arguments of gstate.f has changed
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from 90 to 25 !
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It is strongly adviced to the developpers to carefully read
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the defs_*.f files contained in the subdirectory Src_defs .
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C2. For developpers : the name of the module
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basis_defs.f has been changed to defs_basis.f . This module
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is used in all ABINIT routines.
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C3. For developpers : the unit number associated with the main abinit
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output, previously "iout" is now defined
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in the module defs_basis.f , and no more
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in the abinit.f file. It is called ab_out .
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Since the defs_basis module is used in all abinit routines,
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one can suppress the "iout" argument in many routines
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(but this is still to be done for most routines).
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The unit number associated with the temporary files, previously
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defined in abinit.f as "unit00" is now also defined in the module
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defs_basis.f, with the name tmp_unit . Many routines have left
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their "unit00" argument.
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C4. For developpers : the routine rhohxc.f has been moved to
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rhohxc_coll.f , due to the implementation of the non-collinear
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magnetism. A new rhohxc.f is the interface towards rhohxc_coll.f
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in non-spin-polarized and collinear magnetization cases.
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See B6.
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__________________________________________________________________
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D. Other changes (or current developments, not yet finalized).
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D0. In the case nsppol=2, the magnetic moment of the unit cell
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can be constrained to a predefined value. See the input
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variable fixmom. (Contributed by Jay Sullivan).
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D1. In the input file, the sign "!" is now considered as the
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beginning of a comment, similarly to "#".
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See abinis_help.html .
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D2. The analysis of interatomic force constants has been speeded
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by a large factor (the sorting algorithm scaling was N2, it is
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now N Log N). For example the test 39, that was 2 minutes
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on a PIII at 450 MHz is now a dozen of seconds.
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D3. A new scheme allowing the computation of electronic structure
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at finite temperature, with special k point smearing,
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has been devised by M. Verstraete. See the input variables
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tphysel and tsmear.
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D4. Oscillator strengths are now available in TDDFT. It is
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possible also to compute the dynamic polarisability (for
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which a small utility program exist,
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see ~abinit/Utilities/dynamic_pol.f . This should work,
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but is considered to be in development (more tests are needed).
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See iscf=-1 .
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Contributed by JYRaty .
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D5. It is possible to determine the inner eigenvalues of the
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energy spectrum,
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thanks to the use of the conjugate gradient algorithm
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on the operator (H-eshift)^2. See the input variables wfoptalg
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and eshift. Not very efficient yet, so to be considered
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under development.
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Contributed by CAudouze, GZerah and XG.
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D6. A bug in the computation of the maximum residual has been
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removed : nbdbuf was not properly taken into account.
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D7. Introduction of kssform input variable, for further developments
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related to GW, by Valerio Olevano
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D8. Change int to nint in cut3d, by MMikami and MVerstraete.
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D9. The Makefile and makemake scripts have been extensively rewritten,
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and simplified.
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D10. The arguments of many routines have been changed, in preparation
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of the PAW implementation. (contribution by FJollet and MTorrent)
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D11. A script for the preparation of input files for testing the
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pseudopotentials of the whole periodic table is in preparation,
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see Test_physics/Solid.pl (contribution by RCaracas).
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D12. A package (in development) towards the use of autoconf
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has been contributed by STausendpfund. It is in the directory Configure.
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</pre>
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