mirror of https://github.com/abinit/abinit.git
216 lines
9.5 KiB
HTML
216 lines
9.5 KiB
HTML
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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 between
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June 2011 and October 2011. These release notes
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are relative to improvements of ABINITv6.10 with respect to v6.8.
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The list of contributors includes :
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F. Abreu, B. Amadon, G. Antonius, A. Berger, J.-M. Beuken, F. Bottin, J. Bouchet, D. Caliste, M. Delaveau,
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C. Espejo, G.A. Franco, G. Geneste, M. Giantomassi, X. Gonze, A. Jacques, F. Jollet,
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A. Knyazev, M. Mancini, S. Ponce, Y. Pouillon, G.-M. Rignanese, A. Romero,
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M. Torrent, M. Stankovski, M. Verstraete, D. Waroquiers, 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 6.10, released on October 24, 2011.
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Changes with respect to version 6.8 :
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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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(nothing relevant)
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 Spinor parallelization is available,
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and can be combined with the k-point/planewave/band parallelisation.
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Algorithm LOBPCG must be used (wfoptalg=4 or 14 / paral_kbg=1)
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The wavefunctions are fully distributed, over spinor components + k-points + planewaves + bands.
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It is OK in both norm-conserving and PAW cases.
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New input variable : npspinor.
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Work by M. Delaveau helped by M. Torrent
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B.2 Parallelism over images is available, and can be combined with the k-point/planewave/band/spins/spinor parallelisation.
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This is relevant for the string method or path-integral molecular dynamics (see the input variable imgmov/=0).
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Tests have shown linear speed-up for test cases (10 images) up to 5000 processors.
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It is OK in both norm-conserving and PAW cases.
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New input variable : npimage. Moreover, its value can also be deduced by ABINIT.
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New test case : in tests/paral test #AC
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Work by G. Geneste and M. Torrent.
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B.3 Contour deformation GW calculations have been vastly improved, e.g. through
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the availability of input variables to control the frequency grid spacing
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(gw_use_freqre_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq).
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There have also been big improvements in the abilities of the utility
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mrgscr : now it is not only possible to split up a screening calculation
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by q-points and later merge them, but also to split up the calculation
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for subsets of frequencies per q-point for later merge with mrgscr.
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There are speed-related improvements, and specific information crucial for effective
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calculation is now printed, particularly regarding how far along the real
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frequency axis information from the screening is needed in the self-energy calculation.
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(This as well as other useful info is turned on by setting prtvol=10.)
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New input variables: gw_use_freqre_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq
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cd_full_grid, cd_customimfrqs, cd_imfrqs
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Work by M. Stankovski, G. Antonius, M. Giantomassi, D. Waroquiers.
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B.4 A whole set of tutorials on parallelism has been added (see doc/tutorial/lesson_paral*html, as well as on the Web):
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- ground-state planewaves
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- ground-state wavelets
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- molecular dynamics
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- transition states searching
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- response-functions
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- many-body perturbation theory
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[They were announced in v6.10.2 , and will be further tuned during the School on parallelism with ABINIT,
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http://sites.google.com/site/abinit2011tutorial ]
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Also, the tutorial on GW has been considerably improved.
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Work by F. Bottin, J. Bouchet, D. Caliste, G. Geneste, M. Giantomassi, X. Gonze, M. Stankovski, M. Torrent
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__________________________________________________________________
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C. Changes for the developers
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C.1 The memory leaks that are present in all automatic tests have been removed. The slave green_g95
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now tests the presence of any such memory leak.
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By M. Verstraete, JM Beuken, X Gonze.
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C.2 No "write(6," are present in ABINIT. Indeed, this did not allow for efficient
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output in case of massively parallel run.
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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 Orbital magnetization can now be computed, but at present, only in the nspinor=nsppol=1 case.
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Also Chern number computation.
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More possibilities (esp. related to spin/spinor) under development.
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Activated by berryopt=-5. See test v6#48.
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By JZwanziger
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D.2 Imported the full GANDALF set of scripts (in psps/scripts/GANDALF), from F. Bottin.
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This is to test the pseudopotentials.
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D.3 Earlier, the computation of susceptibility matrix in view of preconditioning the SCF cycle (non-zero positive iprcel)
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has been coded in PAW. Now, it can be done much faster than previously, in an approximate calculation.
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The new input variable pawsushat has been introduced for this purpose.
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By MTorrent
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D.4 The new input variable pimass has been introduced, to control the mass of particules
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for the path-integral molecular dynamics algorithm.
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The numerical calculation have been stabilized. The implementation is modularized.
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Work has been done on the random number generator, see the new irandom input variables.
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See the new test v6#26.
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By G. Geneste and M. Torrent
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D.5 Echo of all the input variables are using generalized prttagm.F90 and
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their output is in NetCDF file (prtvol -1 store all input variables inside OUT.nc file
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Also work on MOLDYN.nc file (together with M. Torrent)
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By G.A. Franco
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D.6 Work on fallback mechanism, to deal with plugins
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By Y. Pouillon
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D.7 The management of the files LOG and STATUS has been revised in the parallel case :
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beyond 100 processors, there is only one LOG file and no STATUS file. It is possible to govern the
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creation of LOG/STATUS files by the presence of a _NOLOG (or _LOG) file in the execution directory of ABINIT.
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D.8 Modification of tutorial PAW2 to take into account new AtomPAW fallback
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By M. Torrent
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D.9 Print nesting factor (input variable prtnest) is now OK.
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By M. Verstraete
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D.10 Work on modularization of ANADDB
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By M. Verstraete
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D.11 Abinit can now translate polarized WF (nsspol=2) in spinors (nspinors=2) (and the contrary)
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By M. Torrent
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D.12 Work on the geometry optimisation preconditioner.
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By G.A. Franco
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D.13 Some rudimentary automatic test of the ABINIT gui is currently being developed.
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By F. Abreu, Y. Pouillon, JM Beuken, X Gonze.
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D.14 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.15 Work on implementation of ABINIT on GPUs (not present in the trunk yet)
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By F. Dahm and M. Torrent .
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D.16 Work on tight control of memory.
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By D. Waroquiers
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D.17 Bether-Salpeter part of ABINIT.
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Work in progress : model dielectric function, Haydock approach,
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the plotting of excitons, the Haydock method for pseudo Hermitian matrices,
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approximated DOS with Haydock method, post-processing tools for BSE calculations,
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BSE with collinear spin.
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Test cases to be provided ...
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By M. Giantomassi.
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D.18 Phonon calculations using DFPT can now be done reliably with the PAW methodology,
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for the insulating case.
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The metal case is operational (under the same conditions), except for q=0 (not fully implemented).
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The electric field response was already available previously.
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Still, for the time being, mixing of electric field and atomic displacement is not allowed.
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Not yet possible to do calculations with spinors.
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Not yet all possibilities that are present in PAW (e.g. pawxcdev is not allowed).
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Work done by M. Torrent.
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See the test v6#62.
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D.19 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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By B. Amadon
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D.20 On-going effort to provide vdW functionals for ABINIT.
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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.21 On going work on new slave tikal, with pathscale 4.0.
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Also, the time needed for execution of all operation on several slaves has been decreased, thanks to
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miscellaneous changes.
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By JM Beuken
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D.22 Upgraded version of AtomPAW (3.0.1.2) delivered as a plugin of ABINIT.
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D.23 Parallelisation/distribution on the atoms in the PAW case
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By M. Delaveau, M. Torrent and F. Bottin.
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D.24 Automation of the paralelism (no need to explicitly specify the splitting of processors in npband / npfft / npspin / npkpt ...)
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By F. Jollet and M. Torrent.
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D.25 Numerous miscellaneous additional 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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A. Berger, J.M. Beuken, F. Bottin, D. Caliste, M. Delaveau, A. Knyazev, A. Jacques, F. Jollet,
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M. Mancini, G.-M. Rignanese, M. Torrent, M. Verstraete, Bin Xu, J. Zwanziger.
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</pre>
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