mirror of https://github.com/abinit/abinit.git
245 lines
11 KiB
HTML
245 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) 2010-2025 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.txt .
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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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September 2010 and February 2011. These release notes
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are relative to improvements of ABINITv6.6 with respect to v6.4.
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The list of contributors includes :
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D. Adams, B. Amadon, A. Berger, J.-M. Beuken, F. Bottin,
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P. Boulanger, F. Bruneval, D. Caliste, M. Delaveau, C. Espejo, Don Fanucci,
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G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada, N. Holzwarth, A. Jacques, F. Jollet, S. Le Roux,
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A. Lherbier, M. Mancini, T. Nishimatsu, M. Oliveira, S. Ponce, Y. Pouillon,
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P.-Y. Prodhomme, M. Rampp, T. Rangel,
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G.-M. Rignanese, AH Romero, M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers,
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Z. Zanolli, J. Zwanziger .
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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 6.6, released on February 7, 2011.
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Changes with respect to version 6.4 :
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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 AND IMPORTANT REMARKS
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A.1 The user interface of the build system has changed.
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The plugins are currently being replaced by a mechanism of
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connectors / fallbacks. As a consequence, a few options of the
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configure script have changed:
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- a new --with-dft-flavor option allows for the detection and
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possible build of AtomPAW, BigDFT, LibXC, and Wannier90;
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- a new --with-trio-flavor option allows for the detection and
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possible build of ETSF_IO, FoX, and NetCDF;
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- the --enable-* options related to the above plugins have been
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removed, but their --with-* options have been kept;
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- the --enable-all-plugins has been removed, and its former
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outcome can be reproduced by using both:
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--with-dft-flavor="atompaw+bigdft+libxc+wannier90"
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--with-trio-flavor="etsf_io+fox+netcdf"
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or by setting these two options to "none" to disable all
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plugins.
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Please have a look at ~abinit/doc/build/config-template.ac for
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complete details. The output of configure contains as well useful
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information about changed options at its beginning.
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In order to facilitate the transition, you'll find the
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extras/build/upgrade-build-config script. Call it using -h or --help
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for documentation.
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 The PAW atomic dataset generator ATOMPAW, from Natalie Holzwarth and coworkers,
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has been adapted as a plugin for ABINIT. The interface with ABINIT is tested
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automatically, thanks to tests in tests/atompaw.
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ATOMPAW compiles correctly on all the standard testing platforms of ABINIT,
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so that it is considered as being part of the
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standard reference configuration of the ABINIT package.
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The executable is generated in plugins/atompaw .
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Also, the ability to use libxc with atompaw is present, and the pseudopotentials that have
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been generated can be used without mentioning the ixc value (that is passed to
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ABINIT transparently for the user).
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Tests are tests/atompaw #01 and #02 (generation of the PAW dataset by PAW then use by ABINIT),
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and tests/libxc #10 (use of a PAW dataset for PBEsol).
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Plugin set-up and interfacing with ABINIT
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done by Yann Pouillon, Jean-Michel Beuken, Marc Torrent, Joe Zwanziger and XG, in collaboration
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with N. Holzwarth.
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ATOMPAW from Natalie Holzwarth and Alan Tackett.
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B.2 Two new tutorials are available :
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- lesson_detu.html, for the determination of the U and J values from the method by Coccochioni and de Gironcoli
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(see the release_notes of v6.4, section B.4, for the announcement of the related input variables and automatic tests).
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- lesson_paw3.html, for the testing of Atomic dataset, compared to the ELK code.
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Work by D. Adams and B. Amadon (for the U+J tutorial), and M. Stankovski for the PAW3 tutorial.
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B.3 The usage of MPIIO can be now considered in production for the FFT/Band parallelism of ABINIT.
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Automatic tests in tests/mpiio have been shown to work on all platforms of the ABINIT test farm,
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except with the pathscale compiler, and under Windows.
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Build system tuning, and then testing by Y. Pouillon, Jean-Michel Beuken, M. Giantomassi, XG.
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Initial MPIIO implementation by M. Boulet, F. Bottin and G. Zerah, improved by M. Delaveau and M. Torrent.
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B.4 The plasmon-pole models 2-3-4 can now be used in GW+PAW.
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By M. Giantomassi
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__________________________________________________________________
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C. Changes for the developers
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C.1 Max and littlebuda are two new slaves for the test farm :
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- max tests the parallelism up to 10 procs using Myrinet;
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- littlebuda tests the compilation and links with GPU turned on. No tests activated yet, though.
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By J.-M. Beuken, Y. Pouillon, X. Gonze
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C.2 Build systems tests have been set-up . They are activated on the "inca" slave.
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By Y. Pouillon.
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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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D.1 The two-phonon DOS sum and difference spectra can now be computed.
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See test v2#15.
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By A. Romero.
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D.2 Analysis of GW wavefunctions with cut3d now possible
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By F. Bruneval
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D.3 The capability to split the generation of dielectric matrices for the contour deformation GW technique
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in different bunches of frequencies has been implemented, allowing a much better flexibility.
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Then they can be merged using mrgscr .
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Related input variable : freqremin.
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Work by M. Stankovski and M. Giantomassi.
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D.4 The input variable esmear has been defined, to be used for the computation of electron lifetimes.
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Test v6#60.
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By P. Boulanger.
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D.5 Capability to output the total PAW density on the fine grid has been improved (parallelism).
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By M. Stankovski and J. Zwanziger.
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D.6 Libxc 1.0 is now used.
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Upgrade for ABINIT was done by Y. Pouillon
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D.7 ANADDB uses now much less memory for computation of the temperature dependence of the electronic structure.
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By S. Ponce
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D.8 On-going big restructuration of the routines involved in the change
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of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
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changes to accomodate the images (above gstate.F90).
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Defines the use of NETCDF files, also ETSF-IO , for the restarts.
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See section C.3 of v6.4 release notes.
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By G.A. Franco .
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D.9 On-going large improvement of the parallelism for GW, including MPIIO,
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also based on the standard _WFK files,
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by M. Giantomassi, with testing done at the Barcelona Supercomputing Center by G. Huhs (formerly A. Soba),
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and M. Stankovski, D. Waroquiers, G.-M. Rignanese and XG.
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D.10 The use of Density Functional Perturbation Theory with PAW
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(phonons and electric field) is in progress,
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See section D.2 of v6.4 release notes.
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by M. Torrent, F. Jollet and J. Zwanziger.
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D.11 The use of an extrapolation scheme to decrease the number of k-points needed for Berry phase
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calculations, finite electric fields and Raman intensity is in progress.
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Test v6#20 . Input variable berrystep.
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By S. Le Roux.
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D.12 Work in progress concerning the EET method for GW calculations.
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By A. Berger.
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D.13 GW numerous small improvements. Also, working on the intraband contrib.
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By M. Giantomassi
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D.14 The use of LDA+Dynamical Mean Field Theory is in progress.
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(see D.6 of the 6.4 release notes)
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Test v6#51.
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A new input variable "dmft_dc" has been introduced.
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By B. Amadon
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D.15 Work in progress for the implementation of the Path Integral Molecular Dynamics algorithm for the
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ionic degrees of freedom, combined with DFT for the electronic degrees of freedom.
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Input variable pitransform
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Allowed by imgmov=9 (Langevin dynamics), imgmov=13 (chain of thermostats).
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Test (fake at present) : Tv6#26
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(see D.7 of the 6.4 release notes)
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No merge with the trunk at present.
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By G. Geneste and X. Gonze.
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D.16 On-going effort to provide vdW functionals for ABINIT.
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Silvestrelli approach is working.
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See input variables vdw_xc (=10 for Silvestrelli approach), vdw_nwan and vdw_supercell .
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Also, the XC functional C09 (ixc 24), for use with the Silvestrelli approach, has been coded.
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Available in v6#12, 13.
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Also, a new directory to test vdwxc has been created. At present Tvdwxc#10 is working.
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(see D.7 of the 6.4 release notes)
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Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
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D.17 On going effort to have all mGGA from Libxc available.
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By M. Oliveira, A. Lherbier and X. Gonze.
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D.18 Work in progress : addition of Zeeman field (non-collinear), using the zeemanfield
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input variable. The documentation of the latter is still incomplete.
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A fake test has been set up v6#17.
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(see D.11 of the 6.4 release notes)
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By K. Delaney and E. Bousquet.
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D.19 A slave for the production of .exe for Windows is nearly operational.
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The tests of the FFTW3 library are in progress.
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D.20 A genetic algorithm to find new structures is under development.
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(see D.13 of the 6.4 release notes)
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By AH. Romero and X. Gonze
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D.21 New input variables for the file handling (restart) in the BSE case have been defined :
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getbsreso, getbscoup, gethaydock, irdbscoup, irdbsreso, irdhaydock .
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Other improvements for BSE : BSE+Spin, use of model dielectric functions,
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DOS calculations with Haydock. CG algo for resonant BSE calculations.
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MPI-IO+scalapack capabilities.
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Generalized eigenvalue problem for BSE with coupling (more stable, can use Scalapack)
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By M. Giantomassi.
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D.22 New input variables, undocumented : use_slk. Likely from F. Bottin. Related to scalapack.
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D.23 On-going work on the link of the XC kernels from libxc to ABINIT.
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By F. Liu, L. He and G.-M. Rignanese .
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D.24 Work on SCPhonons going on.
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By M. Verstraete
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D.25 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
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and improvements of documentation by
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B. Amadon, A. Berger, J.-M. Beuken, D. Caliste, Don Fanucci,
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G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada, A. Jacques, F. Jollet, S. Le Roux,
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A. Lherbier, M. Mancini, T. Nishimatsu, S. Ponce, Y. Pouillon, P.-Y. Prodhomme, M. Rampp, T. Rangel,
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G.-M. Rignanese, M. Torrent, M. Stankovski, M. Verstraete, Z. Zanolli, J. Zwanziger .
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</pre>
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