"Fossies" - the Fresh Open Source Software Archive

Member "abinit-8.10.3/doc/release_notes_obsolete/release_notes_v6.6.html" (24 Jun 2019, 11160 Bytes) of package /linux/misc/abinit-8.10.3.tar.gz:


As a special service "Fossies" has tried to format the requested source page into HTML format using (guessed) HTML source code syntax highlighting (style: standard) with prefixed line numbers. Alternatively you can here view or download the uninterpreted source code file.

    1 <html>
    2 <head>
    3 <title>Release notes</title>
    4 </head>
    5 <body>
    6 
    7 <h5>Copyright (C) 2010-2018 ABINIT group (XG)
    8 <br> This file is distributed under the terms of the GNU General Public License, see
    9 ~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
   10 http://www.gnu.org/copyleft/gpl.txt </a>.
   11 <br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
   12 </h5>
   13 
   14 <pre>
   15 Many thanks to the contributors to the ABINIT project
   16 September 2010 and February 2011. These release notes
   17 are relative to improvements of ABINITv6.6 with respect to v6.4.
   18 
   19 The list of contributors includes :
   20 D. Adams, B. Amadon, A. Berger, J.-M. Beuken, F. Bottin, 
   21 P. Boulanger, F. Bruneval, D. Caliste, M. Delaveau, C. Espejo, Don Fanucci,
   22 G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada, N. Holzwarth, A. Jacques, F. Jollet, S. Le Roux,
   23 A. Lherbier, M. Mancini, T. Nishimatsu, M. Oliveira, S. Ponce, Y. Pouillon, 
   24 P.-Y. Prodhomme, M. Rampp, T. Rangel,
   25 G.-M. Rignanese, AH Romero, M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers, 
   26 Z. Zanolli, J. Zwanziger .
   27 
   28 It is worth to read carefully
   29 all the modifications that are mentioned in the present file,
   30 and examine the links to help files or test cases ...
   31 This might take some time ...
   32 (Please note the WARNINGS !)
   33 
   34 Xavier
   35 
   36 __________________________________________________________________
   37 
   38 Version 6.6, released on February 7, 2011.
   39 
   40 Changes with respect to version 6.4 :
   41 
   42 A. WARNINGS.
   43 B. Most noticeable achievements (for users)
   44 C. Changes in the package, for developers
   45 D. Other changes (or on-going developments, not finalized)
   46 
   47 __________________________________________________________________
   48 
   49 A.  WARNINGS AND IMPORTANT REMARKS
   50 
   51 A.1 The user interface of the build system has changed.
   52     The plugins are currently being replaced by a mechanism of
   53     connectors / fallbacks. As a consequence, a few options of the
   54     configure script have changed:
   55       - a new --with-dft-flavor option allows for the detection and
   56         possible build of AtomPAW, BigDFT, LibXC, and Wannier90;
   57       - a new --with-trio-flavor option allows for the detection and
   58         possible build of ETSF_IO, FoX, and NetCDF;
   59       - the --enable-* options related to the above plugins have been
   60         removed, but their --with-* options have been kept;
   61       - the --enable-all-plugins has been removed, and its former
   62         outcome can be reproduced by using both:
   63           --with-dft-flavor="atompaw+bigdft+libxc+wannier90"
   64           --with-trio-flavor="etsf_io+fox+netcdf"
   65         or by setting these two options to "none" to disable all
   66         plugins.
   67     Please have a look at ~abinit/doc/build/config-template.ac for
   68     complete details. The output of configure contains as well useful
   69     information about changed options at its beginning.
   70     In order to facilitate the transition, you'll find the
   71     extras/build/upgrade-build-config script. Call it using -h or --help
   72     for documentation.
   73 
   74 __________________________________________________________________
   75 
   76 B.  Most noticeable achievements
   77 
   78 B.1 The PAW atomic dataset generator ATOMPAW, from Natalie Holzwarth and coworkers,
   79     has been adapted as a plugin for ABINIT. The interface with ABINIT is tested
   80     automatically, thanks to tests in tests/atompaw. 
   81     ATOMPAW compiles correctly on all the standard testing platforms of ABINIT,
   82     so that it is considered as being part of the 
   83     standard reference configuration of the ABINIT package.
   84     The executable is generated in plugins/atompaw .
   85     Also, the ability to use libxc with atompaw is present, and the pseudopotentials that have
   86     been generated can be used without mentioning the ixc value (that is passed to
   87     ABINIT transparently for the user).
   88     Tests are tests/atompaw #01 and #02 (generation of the PAW dataset by PAW then use by ABINIT),
   89     and tests/libxc #10 (use of a PAW dataset for PBEsol).
   90     Plugin set-up and interfacing with ABINIT
   91     done by Yann Pouillon, Jean-Michel Beuken, Marc Torrent, Joe Zwanziger and XG, in collaboration 
   92     with N. Holzwarth.
   93     ATOMPAW from Natalie Holzwarth and Alan Tackett.
   94 
   95 B.2 Two new tutorials are available : 
   96     - lesson_detu.html, for the determination of the U and J values from the method by Coccochioni and de Gironcoli
   97          (see the release_notes of v6.4, section B.4, for the announcement of the related input variables and automatic tests).
   98     - lesson_paw3.html, for the testing of Atomic dataset, compared to the ELK code.
   99     Work by D. Adams and B. Amadon (for the U+J tutorial), and M. Stankovski for the PAW3 tutorial.
  100 
  101 B.3 The usage of MPIIO can be now considered in production for the FFT/Band parallelism of ABINIT.
  102     Automatic tests in tests/mpiio have been shown to work on all platforms of the ABINIT test farm,
  103     except with the pathscale compiler, and under Windows.
  104     Build system tuning, and then testing by Y. Pouillon, Jean-Michel Beuken, M. Giantomassi, XG.
  105     Initial MPIIO implementation by M. Boulet, F. Bottin and G. Zerah, improved by M. Delaveau and M. Torrent.
  106 
  107 B.4 The plasmon-pole models 2-3-4 can now be used in GW+PAW.
  108     By M. Giantomassi 
  109 
  110 __________________________________________________________________
  111 
  112 C. Changes for the developers
  113 
  114 C.1 Max and littlebuda are two new slaves for the test farm : 
  115     - max tests the parallelism up to 10 procs using Myrinet; 
  116     - littlebuda tests the compilation and links with GPU turned on. No tests activated yet, though.
  117     By J.-M. Beuken, Y. Pouillon, X. Gonze
  118 
  119 C.2 Build systems tests have been set-up . They are activated on the "inca" slave.
  120     By Y. Pouillon.
  121 
  122 __________________________________________________________________
  123 
  124 D.  Other changes
  125 (or on-going developments, not yet finalized).
  126 
  127 
  128 D.1 The two-phonon DOS sum and difference spectra can now be computed.
  129     See test v2#15. 
  130     By A. Romero.
  131 
  132 D.2 Analysis of GW wavefunctions with cut3d now possible
  133     By F. Bruneval
  134 
  135 D.3 The capability to split the generation of dielectric matrices for the contour deformation GW technique
  136     in different bunches of frequencies has been implemented, allowing a much better flexibility.
  137     Then they can be merged using mrgscr .
  138     Related input variable : freqremin.
  139     Work by M. Stankovski and M. Giantomassi.
  140 
  141 D.4 The input variable esmear has been defined, to be used for the computation of electron lifetimes.
  142     Test v6#60.
  143     By P. Boulanger.
  144 
  145 D.5 Capability to output the total PAW density on the fine grid has been improved (parallelism).
  146     By M. Stankovski and J. Zwanziger.
  147 
  148 D.6 Libxc 1.0 is now used.
  149     Upgrade for ABINIT was done by Y. Pouillon
  150 
  151 D.7 ANADDB uses now much less memory for computation of the temperature dependence of the electronic structure.
  152      By S. Ponce
  153 
  154 D.8 On-going big restructuration of the routines involved in the change
  155     of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
  156     changes to accomodate the images (above gstate.F90).
  157     Defines the use of NETCDF files, also ETSF-IO , for the restarts.
  158     See section C.3 of v6.4 release notes.
  159     By G.A. Franco .
  160 
  161 D.9 On-going large improvement of the parallelism for GW, including MPIIO,
  162     also based on the standard _WFK files,
  163     by M. Giantomassi, with testing done at the Barcelona Supercomputing Center by G. Huhs (formerly A. Soba),
  164     and M. Stankovski, D. Waroquiers, G.-M. Rignanese and XG.
  165 
  166 D.10 The use of Density Functional Perturbation Theory with PAW
  167      (phonons and electric field) is in progress,
  168      See section D.2 of v6.4 release notes.
  169      by M. Torrent, F. Jollet and J. Zwanziger.
  170 
  171 D.11 The use of an extrapolation scheme to decrease the number of k-points needed for Berry phase
  172      calculations, finite electric fields and Raman intensity is in progress.
  173      Test v6#20 . Input variable berrystep.
  174      By S. Le Roux.
  175 
  176 D.12 Work in progress concerning the EET method for GW calculations.
  177      By A. Berger.
  178 
  179 D.13 GW numerous small improvements. Also, working on the intraband contrib.
  180      By M. Giantomassi
  181 
  182 D.14 The use of LDA+Dynamical Mean Field Theory is in progress.
  183      (see D.6 of the 6.4 release notes)
  184      Test v6#51.
  185      A new input variable "dmft_dc" has been introduced.
  186      By B. Amadon
  187 
  188 D.15 Work in progress for the implementation of the Path Integral Molecular Dynamics algorithm for the 
  189      ionic degrees of freedom, combined with DFT for the electronic degrees of freedom.
  190      Input variable pitransform
  191      Allowed by imgmov=9 (Langevin dynamics), imgmov=13 (chain of thermostats).
  192      Test (fake at present) : Tv6#26
  193      (see D.7 of the 6.4 release notes)
  194      No merge with the trunk at present.
  195      By G. Geneste and X. Gonze.
  196 
  197 D.16 On-going effort to provide vdW functionals for ABINIT.
  198      Silvestrelli approach is working.
  199      See input variables vdw_xc (=10 for Silvestrelli approach), vdw_nwan and vdw_supercell .
  200      Also, the XC functional C09 (ixc 24), for use with the Silvestrelli approach, has been coded.
  201      Available in v6#12, 13.
  202      Also, a new directory to test vdwxc has been created. At present Tvdwxc#10 is working.
  203      (see D.7 of the 6.4 release notes)
  204      Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
  205 
  206 D.17 On going effort to have all mGGA from Libxc available.
  207      By M. Oliveira, A. Lherbier and X. Gonze.
  208 
  209 D.18 Work in progress : addition of Zeeman field (non-collinear), using the zeemanfield
  210      input variable. The documentation of the latter is still incomplete.
  211      A fake test has been set up v6#17.
  212      (see D.11 of the 6.4 release notes)
  213      By K. Delaney and E. Bousquet.
  214 
  215 D.19 A slave for the production of .exe for Windows is nearly operational.
  216      The tests of the FFTW3 library are in progress.
  217 
  218 D.20 A genetic algorithm to find new structures is under development.
  219      (see D.13 of the 6.4 release notes)
  220      By AH. Romero and X. Gonze
  221 
  222 D.21 New input variables for the file handling (restart) in the BSE case have been defined :
  223      getbsreso, getbscoup, gethaydock, irdbscoup, irdbsreso, irdhaydock .
  224      Other improvements for BSE : BSE+Spin, use of model dielectric functions,
  225      DOS calculations with Haydock. CG algo for resonant BSE calculations.
  226      MPI-IO+scalapack capabilities.
  227      Generalized eigenvalue problem for BSE with coupling (more stable, can use Scalapack)
  228      By M. Giantomassi.
  229 
  230 D.22 New input variables, undocumented : use_slk. Likely from F. Bottin. Related to scalapack.
  231 
  232 D.23 On-going work on the link of the XC kernels from libxc to ABINIT.
  233      By F. Liu, L. He and G.-M. Rignanese .
  234 
  235 D.24 Work on SCPhonons going on.
  236      By M. Verstraete
  237 
  238 D.25 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
  239      and improvements of documentation by
  240      B. Amadon, A. Berger, J.-M. Beuken, D. Caliste, Don Fanucci, 
  241      G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada, A. Jacques, F. Jollet, S. Le Roux, 
  242      A. Lherbier, M. Mancini, T. Nishimatsu, S. Ponce, Y. Pouillon, P.-Y. Prodhomme, M. Rampp, T. Rangel,
  243      G.-M. Rignanese, M. Torrent, M. Stankovski, M. Verstraete, Z. Zanolli, J. Zwanziger .
  244 </pre>