mirror of https://github.com/abinit/abinit.git
185 lines
8.0 KiB
HTML
185 lines
8.0 KiB
HTML
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<title>Release notes</title>
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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 between
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July 2014 and October 2014. These release notes
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are relative to improvements of ABINITv7.10 with respect to v7.8.
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This version 7.10 was not initially planned for release, as the cleaning on top of ABINITv7.8
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had started, and should have been followed by ABINITv8.0. Some nice development could however not been merged
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in ABINITv7.8, while the last released version of ABINITv7 was intended to be used for the writing of the next ABINIT paper.
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So, it was decided to release ABINITv7.10, albeit with only few noticeable achievements with respect to ABINITv7.8.
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The list of contributors includes :
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B. Amadon, J.-M. Beuken, J. Bieder, E. Bousquet, F.Bruneval, M. Delaveau, A. Gerossier, M. Giantomassi, Y. Gillet, F. Jollet,
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G. Jomard, A. Levitt, S. Ponce, Y. Pouillon, G.-M. Rignanese, M. Torrent, M. Van Setten, M. Verstraete, Bin Xu, 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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Xavier
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__________________________________________________________________
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Version 7.10, released on November 3, 2014.
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Changes with respect to version 7.8 :
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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 Although the availability of NetCDF, libxc, and MPI-IO (in case of parallelism) is not yet mandatory,
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v7.10 is likely the last version of ABINIT for which NetCDF is not mandatory (it will be mandatory
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for ABINITv8). On the other hand the requirement of libxc and MPI-IO will likely not be enforced in ABINITv8 .
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 For the massively parallel computations (ground state), there is a new algorithm based on Chebyshev filtering,
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designed for very large number of processors, in the regime where LOBPCG does not scale anymore (typically beyond 500 procs for band-FFT work)
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It is not able to use preconditionning and therefore might converge slower than other algorithms; when convergence is poor, a good idea is to use
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more bands than strictly necessary, by increasing nband and using nbdbuf input variable.
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Use the input variable wfoptalg=1, and test patal#30.
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See also the new input variable use_gemm_nonlop, for more performance in case a good BLAS GEMM routine is available (at the expense of memory).
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For more information, see the performance guide (doc/theory/howto_chebfi.pdf).
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A paper, written by A. Levitt and M. Torrent is available at "http://arxiv.org/abs/1406.4350" .
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B.2 A more general implementation of projected local orbital Wannier functions, in view of doing Dynamical Mean Field Theory (DMFT).
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See the input variable plowan_compute, as well as the auxiliary input variables plowan_bandi, plowan_bandf,
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plowan_iatom, plowan_it, plowan_lcalc, plowan_natom, plowan_nbl, plowan_nt, plowan_projcalc, plowan_realspace.
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See the tests v7#71 and 72.
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This can also be used to build a simplified interpolated band structure.
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Work by A. Gerossier and B. Amadon
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B.3 The Bethe-Salpeter Equation can be solved with conjugate gradient algorithm.
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See test v67mbpt#16.
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Work by M. Giantomassi
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B.4 Computation of positron Doppler broadening.
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k-point parallelization is implemented. Band-FFT paralleization is under development.
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Electron-positron momentum distribution calculations for each k-point is allowed.
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See "posdoppler" input variable and test v7#t30.
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From J. Wiktor, M. Torrent and G. Jomard.
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B.5 Temperature-dependence of the gap
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Inclusion of dynamical corrections, according to Eq. 5.42 of Grimvall. Computation of lifetime.
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Writing of a tutorial for the temperature dependence of the gap,
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available at https://wiki.abinit.org/doku.php?id=howto:temperature .
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Work by S. Ponce
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B.6 Electronic entropy in Dynamical Mean Field Theory (DMFT).
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See the input variable dmft_entropy and dmft_nlambda
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See the tests v7#29 and v7#30-31.
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The electronic entropy is calculated performing a thermodynamical integration over the screened coulomb interaction.
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The calculation is currently only available when the continuous-time quantum Monte Carlo solver (see dmft_solv) is used for the DMFT.
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Work by J. Bieder and B. Amadon
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__________________________________________________________________
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C. Changes for the developers
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C.1 Some routines that are not called at all, have been put in a separate directory "quarantine".
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Work by Y. Pouillon
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C.2 Development of a GUI to view and edit the input variable documentation file, when it is translated in YAML.
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Work by Y. GIllet
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C.3 Allowed API compatibility ranges for LibXC
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From Y. Pouillon
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C.4 Replacement of m_profiling by m_profiling_abi, and similar change of naming, in order
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to suppress duplication of names between bigdft and abinit .
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C.5 Activate netcdf+etsf_io for petrus (NAG), from Jean-Michel Beuken
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C.6 Lot of clean-up already done by Matteo Giantomassi ...
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C.7 The GPU automatic tests are now executed with CUDA 6.5 on a NVIDIA K40s card.
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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 A mini-tutorial on work function is available, see doc/users/work_function_tutorial.tex
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From M. Verstraete
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D.2 Work on ABINIT GUI by F. Abreu and Y. Gillet
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D.3 Development of scripts for high-throughput GW calculations
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Work by M. Van Setten and G.-M. Rignanese
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D.4 Development of norm-conserving pseudopotentials for high-throughput calculations, see
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the pseudo-dojo at http://www.pseudo-dojo.org/dojo.html .
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This is the first release of the Website.
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Work by M. Van Setten, J.-M. Beuken, Matteo Giantomassi, and G.-M. Rignanese
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D.5 Implementation of several flavours of k-space interpolation technique for Bethe-Salpeter.
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See the new input variables bs_interp_mode, bs_interp_prep, bs_interp_kmult,
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and also test v67mbpt#15.
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Work by Y. Gillet, M. Giantomassi and X. Gonze.
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D.6 Add limit on dilatmx renormalizations, to stabilize the algorithm.
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From M. Torrent and M. Verstraete
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D.7 Work on Born effective charges with PAW, and also piezoelectricity
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From M. Torrent and A. Martin
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D.8 Work is continuing on the JTH PAW dataset table.
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The JTH 0.2 table has been released.
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See https://www.abinit.org/downloads/PAW2 .
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Work by F. Jollet.
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D.9 Continued efforts on the development of the abipy library
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From M. Giantomassi
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D.10 The memory requirements can be estimated and tested at the very beginning of a run,
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see the input variable mem_test .
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D.11 Improvement of parallelization over atoms for DFPT
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By Muriel Delaveau
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D.12 Documentation for adpimd and adpimd_gamma has been provided
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From G. Geneste and M. Torrent
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D.13 Option to enable/disable IALLTOALL in MPI-FFT
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From M. Giantomassi
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D.14 Stress term for PAW with efield working
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From J. Zwanziger
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D.15 The PLASMA library can be used
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(One should have more information on this ! )
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Work by M. Giantomassi
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D.16 Numerous miscellaneous additional bug fixes (to the sources, as well as to the build system,
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including patches for the fallbacks), and improvements of documentation by :
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B. Amadon, J. Bieder, E. Bousquet, F.Bruneval, M. Delaveau, M. Giantomassi, Y. Gillet, F. Jollet,
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A. Levitt, S. Ponce, Y. Pouillon, M. Torrent, M. Verstraete, Bin Xu, J. Zwanziger
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</pre>
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</body>
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