mirror of https://github.com/abinit/abinit.git
221 lines
9.2 KiB
HTML
221 lines
9.2 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) 2003 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 2002 and February 2003:
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J.-M. Beuken, J.-F. Briere, R. Caracas, S. Erwin, S. Goedecker,
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Ph. Ghosez, I. Hamada, F. Jollet, A. Masago, M. Mikami, L. Pizzagalli,
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V. Olevano, J.-Y. Raty, L. Sindic, Y. Suzukawa, M. Torrent, B. Van Renterghem,
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M. Veithen, M. Verstraete, G. Zerah, M. Zhang.
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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 4.0, released on January 9, 2003.
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Changes with respect to version 3.4 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Most noticeable 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. The algorithm for the initialisation of the wavefunctions has been
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completely changed. Previously, a pseudorandom, sequential, series
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was used : in the parallel case, each processor had his own series.
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Now, the algorithm is deterministic, and can give
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the same results in sequential and parallel executions.
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It was seen that the present initialisation is, on average,
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slightly less effective than the random one. For some test cases,
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one more SCF cycle was needed to reach the same convergence.
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In exceptional cases, more SCF cycles are needed, but also, in some cases,
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the new initialisation is faster. In practice, the difference
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is usually negligible, compared to the total time, and the advantage
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for automatic testing is obvious.
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A2. The primitive cell generated by
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angdeg 3*90
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has changed : rprim is now 1 0 0 0 1 0 0 0 1
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A3. The name of the ABINIT utility "IFC" was changed to "anaddb",
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to avoid confusion with the Intel Fortran Compiler...
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__________________________________________________________________
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B. Most noticeable achievements
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B0. There are milestones in important projects (PAW,
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FFT parallelisation), however not available for production yet,
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see D1 and D2.
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B1. The electronic Density-Of-States can now
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be computed using the tetrahedron method (M. Verstraete).
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See the input variable prtdos=2, as well as the
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automatic test number 46 of test_v3, as an example.
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B2. The 2n+1 theorem of perturbation theory has been
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implemented. It is working for electro-optic coefficients
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(implemented and tested).
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The computation of the Raman cross-section is implemented,
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and now under testing. If you want to use these features,
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contact M. Veithen. Example : Test_v3#83 .
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(M. Veithen, +some help from Ph. Ghosez and XG)
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B3. The work on the Shubnikov magnetic group has been finished :
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(1) all the 1191 Shubnikov groups
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can be generated, see the input variables spgroupma (or genafm)
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(2) their magnetic point group is recognized, as well as
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their magnetic Bravais lattice.
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The automatic recognition of magnetic symmetry operations
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was already available previously.
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There are numerous examples (all groups are tested !):
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Test_v3#20,23,24,32 to 39 ; Test_v4#21 to 29 (R. Caracas + XG)
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B4. The Time-Dependent DFT computation of excitation energies
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and oscillator strengths has been parallelized (J.-Y. Raty)
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B5. ABINIT can output CML files (CML means "Chemical Markup Language",
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a XML-based markup language), see the input variable prtcml .
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It can also read CML files (the CML parser is rather
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primitive, but works for the files generated from ABINIT),
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see the input variable cmlfile .
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B6. A "community" Web repository has been created, by S. Erwin .
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See http://cst-www.nrl.navy.mil/~erwin/abinit
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Many ppt presentations, from the 1st ABINIT developer workshop,
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Louvain-la-Neuve 6-8 Nov 2002 are gathered, as well as
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some theory documents (see D12).
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B7. The AIM (Atom-In-Molecule) post-processor has been made more robust,
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more transferable, and much better documented. New automatic
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tests are available. Please, read the AIM help file, even
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if you had read it previously.
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__________________________________________________________________
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C. Most noticeable changes for the developers
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C1. The script "abirules", whose goal is the automatic modification
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of the Fortran source, in view of the fulfilment
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of the ABINIT coding rules, has been made more powerful (L. Sindic) :
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it can automatically reorder (using alphabetic classification)
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the variables in declaration lines.
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This means that the developer should not worry too much now about
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the fulfilment of this rule, it will be done automatically.
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Other improvements have been made to abirules as well, for cheking
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purposes.
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For those interested, the command to be executed to apply abirules is
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make abirules
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from the main directory. The abirules script is in ~abinit/abirules .
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C2. The arrays indpw (and indpw_k, indpw_diel, indpw_sus, indpw_prc ...) have been
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eliminated due to changes in fourwf, themselves due to the new FFT, see D2.
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The second dimension of npwarr (or npwar1, npwarr_sus, npwarr_diel ...)
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have been removed. The routines boundy.f, indfft.f have been eliminated.
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The content of the k+G temporary files (unkg,unkgs,unkg1 ...) has been reduced.
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The counter variable iind has been eliminated.
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The arguments of many routines have been changed, especially the often used
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rdnpw, kpgio, fourwf .
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The routine rdnpw now reads two lines (check on the first, skip the second)
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C3. The information about the reduced coordinates of each of the
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planewaves used to expand the wavefunctions is now present
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in the wavefunction files (_WFK, _WFQ ...).
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This is described in the abinis_help.html file, see section 6.7 .
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__________________________________________________________________
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D. Other changes
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(or on-going developments, not yet finalized, but integrated in v4.0).
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D1. The first self-consistent total energy computation based on
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PAW has been achieved.
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See the automatic tests 4 and 5 of Test_v4. Need still some effort
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to have a real production tool.
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(F. Jollet, M. Torrent, G. Zerah)
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D2. A new FFT implementation is available, see the input variable fftalg .
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It was developed by SGoedecker, and has achieved excellent MPI/OpenMP
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parallelism, in standalone, up to 128 processors.
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Its implementation in ABINIT in sequential
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mode is nearly finished (fftalg 400 and 401 are OK, see
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Test_v1#87,88, Test_v3#50). The modifications
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of ABINIT for parallelism on real and reciprocal space are
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still numerous, and will be a goal for the coming months.
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D3. As a minor (but useful) improvement of the ABINIT parser :
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sqrt(xx) and yy/zz are parsed, and interpreted as the square root of xx
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and the division of yy by zz. For example, instead of
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xred 0.333333333333333 0 0
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one can specify
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xred 1/3 0 0
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Note however, that it is not possible to combine sqrt and a fraction,
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e.g. sqrt(3/4) is invalid
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D4. The Lattice Wannier Function program has completed a first determination
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of a Wannier function : it seems to work, but should be tested more.
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Automatic tests are present : Test_v3#88 and 89.
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D5. In the directory Test_paral, the shell script "Run" has been translated
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to perl ("Run.pl"), so that it will work under DOS (L. Sindic)
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D6. Some of the memory bottlenecks of the GW part of ABINIT
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have been eliminated (J.-F. Briere)
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Also, some routines have been cleaned for portability.
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D7. Angular analysis of the wavefunctions (s-, p-, d- character) is now possible,
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within cut3D. Next step will be to obtain angular-momentum
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decomposition of DOS (M. Verstraete)
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D8. It is now possible to compile routines in different directories using different
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compiler options ;
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previously this was restricted to FFTS, NONLOCAL and IOWFDENPOT
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D9. A tutorial for GW has been set up (V. Olevano), but it is not yet
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operational : it does not yet work on PC/Intel.
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D10. Data analyser from Mike Zhang, in Utilities/MatLab_data_analysis
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D11. New makefile_macros :
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- Intel PIV IFC_MPICH , Nec SX5 by I. Hamada and A. Masago
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- SGI Origin 2000 R14000 (Spinoza)
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- Sun (sunfire) (by B. Van Renterghem)
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D12. In the framework of the self-documentation project
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(M. Mikami, helped by Y. Suzukawa), the content
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of the Infos/Theory directory has been increased (contribs by VOlevano,
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GZerah). Other contributions have been made available on the community Web site,
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see B6, by S. Erwin (contribs by F. Jollet, XG).
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D13. The "sponsor" Web page has been created (J.-M. Beuken, XG)
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D14. The Src_2cut3d dir has been renamed Src_9cut3d
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D15. new option for cut3d : OpenDX format for density as well as wavefunction,
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and associated coordinates in XYZ format (L. Pizzagalli)
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D16. More codes are mentioned in Infos/other_codes (from A. Oganov)
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</pre>
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