mirror of https://github.com/abinit/abinit.git
174 lines
7.3 KiB
HTML
174 lines
7.3 KiB
HTML
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<title>Release notes</title>
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<h5>Copyright (C) 2009-2025 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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between September 2008 and January 2009. These release notes
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are relative to improvements of ABINITv5.7 with respect to v5.6.
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The list of contributors includes :
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D. Berkholz, F. Bottin, F. Bruneval, D. Caliste, M. Delaveau, T. Deutsch, G.A. Franco, M. Giantomassi,
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D. Hamann, A. Jacques, A. Lherbier, M. Oliveira, M. Mancini, M. Marques, M. Mikami,
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H. Peelaers, Y. Pouillon, T. Rangel, G.-M. Rignanese, L. Sindic, M. stankowski,
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M. Torrent, M. Verstraete, G. Zerah, Zhenhua Zeng, 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 5.7, released on January 10, 2009.
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Changes with respect to version 5.6 :
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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
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A.1 The content of tests paral M, N, and R has changed, to decrease the CPU time needed for them.
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 The ETSF LibXC, from Miguel Marques, can now be used in production.
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See the input variable ixc, as well as the automatic tests provided
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in tests/etsf_xc . This library is a plug-in to ABINIT, and in order to benefit
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from the LibXC, the user must have build ABINIT with the enable etsf-xc flag.
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The LibXC (version 0.9 as of December 2008) comes with 16 functional forms of the LDA type,
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and 41 functional forms of the GGA type. It is also an important step towards
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using hybrids and meta-GGAs.
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At present the LibXC cannot be used for response function calculations.
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The interfacing with ABINIT has been done by M. Oliveira and Y. Pouillon.
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B.2 The Wannier90 interpolation of band structure can be used to interpolate
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self-consistent GW calculations. See test Wannier90#03.
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Work done by Tonatiuh Rangel, Don Hamann, Matteo Giantomassi, Gian-Marco Rignanese.
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However, the testing procedure is still rather incomplete. Only the .out is tested.
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Wannier90 tutorial has been improved
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B.3 Implemented broadening of the electronic states due to interaction with phonon (electronic lifetime).
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Use of the tetrahedron method to produce the phonon DOS, as well as the
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temperature dependence of the electronic structure (including the gap).
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Work by P. Boulanger. See the input variable smdelta in anaddb.
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Test and doc to be provided. Note independent work by M. Giantomassi on the phonon DOS.
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B.4. Large improvement of the band FFT parallelism by M. Delaveau and F. Bottin.
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In particular, solved many problems with preconditioning,
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ability to write in parallel the binary files, in an efficient way,
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using MPI OI, implementation of restart within LOBPCG in order to avoid crash during the minimization.
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Introduction of the cpp directive MPI_IO_MORE.
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B.5 Spin generalisation (nspden=2, 4) of the ability to compute the Fermi contact interaction at each nuclear
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site, as well as to compute the electric field gradient by Joe Zwanziger.
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See new test v5#36, as well as updated test v5#34.
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__________________________________________________________________
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C. Changes for the developers
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C.1 The robustness of the build system (bug fixing) has been
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improved a lot by Y. Pouillon . Also, several problems have been
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observed, isolated, fixed by Y. Pouillon, J.-M. Beuken, D. Caliste and A. Jacques.
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C.2 Restructuring of the set of source directories. In particular, the interfaces*F90 files
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are now generated in a separate directory.
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C.3 Constitution of several modules, gathering coherent sets of smaller routines, by Matteo Giantomassi.
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C.4 Enable user-specified Fortran compiler vendor and version by Y. Pouillon
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C.5 Added build-system support for the PAPI library, added --enable-mpi-io-buggy option,
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added the support for modules, worked on Scalapack support.
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By Y. Pouillon
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C.6 Print the information about the build, the compilation, bazaar branch, etc, inside the log file.
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Work 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 Ability to compute the characters of the symmetries applied to electronic states,
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to find irreducible representations, by M. Giantomassi. No test available yet.
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D.2 Ability to compute the Fermi contact interaction at each nuclear
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site has been extended to the spin-dependent case, by Joe Zwanziger.
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See test v5#36.
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D.3 Ability to mix separately the magnetization from the density
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in the PAW scheme, see the input variable diemixmag, by M. Torrent.
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See test v5#16.
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D.4 Ability to output the full physical density in PAW, using the input variable pawprtden.
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Work by J. Zwanziger, some help by M. Torrent.
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D.5 Preservation of symmetry when optcell 2 for body tetragonal lattice,
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see test v5#37.
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Bug fix by Joe Zwanziger
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D.6 Maintenance work on abilint by T. Deutsch, fix of small problems, and followed the
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evolution of the build system.
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D.7 Work on LDA+U+GW, also non-collinear spin and spin-orbit by M. Giantomassi.
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Possibility to restart a sigma calculation from a SUSC file using mqmem==0,
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see automatic test v5#70.
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D.8 Improvement of the direct computation
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of the density based on the recursion method (instead of the
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iterative determination of the eigenfunctions) : use of two grids (to speed up the calculation)
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Introduction of the new input variables recgratio.
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Still to be documented.
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Work by Marco Mancini and Gilles Zerah.
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D.9. Suggestions for acknowledgments are now automatically generated, at the end of the output file.
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D.10 Memory saving for Godby-Needs plasmon-pole model, by F. Bruneval
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D.11. Introduced new input variable irdden, by F. Bruneval. (COMMENT : seem to be disabled ?!)
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D.12 Introduced short-range-only Coulomb interaction 'ERFC',k by F. Bruneval. No automatic test, not documented.
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D.12 Improvements in BigDFT by D. Caliste. Introduction of the BigDFT 1.2.
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To be documented.
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D.13 Restart of of SCF mixing for PAW+U
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D.14 X Spectroscopy implemented by S. Mazevet.
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D.15 Modified paw routines to be compatible with complex rhoij, for the PAW spin orbit case,
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introduction of the new input variable pawcpxocc, by M. Torrent and J. Zwanziger
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D.16. Introduction of the new input variable spnorbscl, to be able to scale the strength
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of the spin-orbit interaction for PAW with spin-orbit. Work by Micael Oliveira.
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No test available yet, not documented.
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D.17 Work on magnetic response by J. Zwanziger.
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D.18 In addition, miscellaneous bug fixes by many developers (see the list of contributors),
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many bug fixes in documentation, ...
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</pre>
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