mirror of https://github.com/abinit/abinit.git
212 lines
8.8 KiB
HTML
212 lines
8.8 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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<hr>
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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 2016 and January 2017. These release notes
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are relative to modifications/improvements of ABINITv8.2 with respect to v8.0.
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Moreover, most of them are also described in the Computer Physics Communications 2016 ABINIT paper,
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doi:10.1016/j.cpc.2016.04.003
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The list of contributors includes :
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B. Amadon, G. Antonius, L. Baguet, J.-M. Beuken, J. Bieder, E. Bousquet, F. Bruneval,
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W. Chen, M. Giantomassi, Y. Gillet, X. Gonze, G. Petretto, F. Jollet, A. Martin,
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V. Planes, Y. Pouillon, T. Rangel, F. Ricci, M. Torrent , M. Verstraete
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It is worth to read carefully 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 8.2, released on February 16, 2017.
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Changes with respect to version 8.0 :
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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.0 The 2016 article by the ABINIT group is now mentioned in the acknowledgments :
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"Recent developments in the ABINIT software package.
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Computer. Phys. Communications 205, 106 (2016)".
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See https://www.abinit.org/doc/helpfiles/for-v8.2/users/acknowledgments.html , as well as
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the notice at the end of ABINIT runs.
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A.1 inclvkb 1 has been removed. Now the possible values are either 0 or 2
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A.2 The default strategy of so_psp has been changed
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(see the description of the input variable so_psp).
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 Implementation of the Limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS)
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minimization algorithm. Activate this algorithm using ionmov=22.
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From the tests that have been run, this algorithm can be much better
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than the native implementation of BFGS in ABINIT when one approaches convergence,
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perhaps because of better treatment of numerical details.
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This algorithm might become the default in ABINIT, if the better behaviour is confirmed.
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Test case : v8#02 .
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The working routines were based on the original implementation of J. Nocera
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available on netlib.org. They have been reshaped and translated into modern fortran,
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then interfaced to ABINIT by F. Bruneval (sources in 45_geomoptim/m_lbfgs.F90).
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B.2 A new tutorial is available : a lesson on the calculation of the effective interactions U and J
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using constrained Random Phase Approximation (cRPA) for DFT+DMFT (or DFT+U) calculations.
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See doc/tutorial/lesson_ucalc_crpa.html as well as the automatic tests tutorial/tucrpa#1-5 .
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This lesson was prepared by B. Amadon.
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B.3 Implementation of temperature-dependent spectral functions
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(electronic spectral function, with electron-phonon interactions),
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as well as real part of phonon self-energy (Pi) for gapped systems.
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Also, automatic test for spectral function, v7#89, and improved documentation.
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Work by G. Antonius.
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B.4 The RPA one-shot bootstrap fxc kernel has been implemented for GW calculations (gwgamma=-8).
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See Rigamonti et al PRL 114, 146402 (2014) and Berger PRL 115, 137402 (2015).
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The test v67mbpt#36 has been updated.
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Work by W. Chen.
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__________________________________________________________________
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C. Changes for the developers (also compilers)
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C.1 The version control system that is used for the development of ABINIT has been changed :
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the whole ABINIT project
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has been ported from bzr to git.
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Work by J.-M. Beuken, Y. Pouillon, M. Giantomassi, X. Gonze,
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with discussions with many developers.
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C.2 New versions of Fortran compilers have been integrated in the test farm:
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- intel 16.0
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- gnu 6.1 and 6.2
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- IBM xlf compiler 14.1
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- NAG 5.3
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Corresponding examples are available in doc/config/build-examples.
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On the contrary, g95 is not tested anymore.
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Work by J.-M. Beuken
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C.3 The v8 directory for tests has been initialized.
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By Matteo Giantomassi.
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C.4 Python 3 >= 3.4 is now supported in build system scripts
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(compatibility with py2_ version >= is maintained).
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By Matteo Giantomassi.
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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 main executable "multibinit" has been created.
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Its goal is to perform "second-principles calculations", building model Hamiltonians
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using the data provided by the DDB (or other info from ABINIT).
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Tests v7#120-124 (should be renamed) as well as paral#95-98.
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Work by A. Martin.
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D.2 A new "driver" within ABINIT has been defined, specifically dealing with electron-phonon
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related computations (including zero-point renormalisation).
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Set optdriver=7 .
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New input variables : ddb_shiftq, eph_task, eph_transport, prtphdos, prtphsurf.
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See tests v7#88 and 89.
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Work by M. Giantomassi and G. Antonius.
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D.3 The generation of k-point meshes with kptrlatt and shiftk is now tested.
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See test v8#03 .
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Work by M. Giantomassi
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D.4 As a follow-up of the Achievement B3 in the release notes of ABINITv8.0 (DMFT + TRIQS),
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new input variables have been defined for DMFT : dmft_tolfreq and dmftctqmc_triqs_nleg.
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Automatic tests have been set-up, tests v8#01 and paral#99.
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Work by B. Amadon and V. Planes
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D.5 More systematic tests of the IO in parallel (different files) have been set up,
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in the norm-conserving, PAW and PAW + spin-orbit cases.
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See tests mpiio#26, 27 and 28.
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Also, the case paral_kgb=0 is now tested with idle processors. See test paral#62.
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Work by M. Giantomassi
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D.6 The load balancing for the repartition of the plane waves among procs is now monitored,
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and a dynamical equilibration is made possible thanks to the new input variable pw_unbal_thresh.
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See test mpiio#26.
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Work by M. Torrent
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D.7 The capability to output spin-resolved DOS in case of spin-orbit NC pseudopotential
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calculations has been checked, and a test has been set-up (test v7#17).
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Work by M. Giantomassi
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D.8 Files generated by ABINIT, and used by BOLTZTRAP are now tested.
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See v6#11.
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Work by M. Giantomassi
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D.9 Unit tests (fftprof) have been set up for the use of the MKL-DFTI routines :
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unitary#tfftmkl_03 and 04.
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Work by M. Giantomassi
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D.10 Ongoing work : Raman intensities, in the PAW case, using DFPT.
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By L. Baguet and M. Torrent
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D.11 prtvcbm working with all parallelizations.
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Tests mpiio 26:28 have been reactivated on 4 processors.
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By M. Torrent
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D.12 On going work related to non-collinear DFPT.
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By F. Ricci, S. Prokhorenko, and E. Bousquet
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D.13 MBPT : support for the commutator [Vnl r] in the case of NC pseudos
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with more than one projector per l-channel has been added.
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Tests in v67mbpt[40] (GW run with psp8 files).
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SOC is not yet available, though.
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The KSS file continues to use the old implementation to maintain backward compatibility
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hence outkss won't produce the file if multiple-projectors are detected
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inclvkb 1 has been removed. Now the possible values are either 0 or 2
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By M Giantomassi
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D.14 For Hirshfeld and Bader : doc and warning.
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For Hirshfeld charges the output was unclear: the density integral (electrons only)
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was called the hirshfeld charge, as opposed to the net one.
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For Bader there was no check that the core charge file
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corresponded to the pseudopotential used.
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Now checks at least that it integrates to znucl-zion, which is a first step.
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Important as the default fc files on the web do not have semicore electrons,
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whereas many of the psp8 will.
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Contribution by M. Verstraete.
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D.15 Updated acknowledgments, including the 2016 paper.
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By X. Gonze
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D.16 Ongoing work on forces and stresses for hybrid functionals.
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By F. Jollet
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D.17 Ongoing work concerning weights for the Fourier interpolation inside ANADDB.
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By G. Petretto
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D.18 Numerous miscellaneous additional bug fixes
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(to the sources, as well as to the build system, including patches for the fallbacks),
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and improvements of documentation by :
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G. Antonius, L. Baguet, J. Bieder, F. Bruneval,
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M. Giantomassi, Y. Gillet, G. Petretto, Y. Pouillon,
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M. Verstraete, M. Torrent (in particular, for DFPT+PAW).
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</pre>
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