mirror of https://github.com/abinit/abinit.git
215 lines
10 KiB
HTML
215 lines
10 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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June 2013 and January 2014. These release notes
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are relative to improvements of ABINITv7.6 with respect to v7.4.
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The list of contributors includes :
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B. Amadon, G. Antonius, T. Applencourt, A. Berger, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, F. Bruneval, D. Caliste,
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M. Delaveau, B. Dorado, C. Espejo, A. Garcia, L. Genovese, M. Giantomassi, Y. Gillet, X. Gonze, N. Holzwarth,
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F. Jollet, G. Jomard, J. Junquera, A. Martin, C. Martins, Renato Miceli,
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Takeshi Nishimatsu, S. Ponce, Y. Pouillon, T. Rangel, M. Stengel, M. Torrent, M. Verstraete, J. Wiktor, B. Xu
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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 7.6, released on January 13, 2014.
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Changes with respect to version 7.4 :
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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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(nothing for this version)
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__________________________________________________________________
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B. Most noticeable achievements
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B.1 A large set of PAW atomic data files, covering 71 elements (=all except lanthanides or Z>85, with nevertheless Rn and Lu),
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with the GGA PBE functional, has been generated and tested.
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See https://www.abinit.org/downloads/PAW2/JTH-TABLE/index.html .
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These atomic data files have been validated in ABINIT against all-electron calculations using the delta package, http://molmod.ugent.be/deltacodesdft.
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A paper has been written, and is available on arXiv : http://arxiv.org/abs/1309.7274 .
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These files are written in the XML format (that can also be read by GPAW).
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In the above-mentioned paper, this new JTH table is also compared with two other sets of PAW atomic pseudopotentials,
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from GPAW, and also from K.F. Garrity, J.W. Bennet, K.M. Rabe, D. Vanderbilt, arXiv:1305.5973v1
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See the Test v7#64 . Other tests using the PAW XML format : tests v7#60, 61, 63.
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Work by F. Jollet, M. Torrent and N. Holzwarth.
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B.2 The Dynamical Mean Field Theory (DMFT) with Continuous Time Quantum Monte Carlo solver is available and fully parallelised.
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New input variables : dmft_t2g dmftctqmc_check dmftctqmc_correl dmftctqmc_gmove dmftctqmc_grnns dmftctqmc_meas dmftctqmc_mrka
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dmftctqmc_mov dmftctqmc_order dmftqmc_l dmftqmc_n dmft_seed dmftqmc_therm
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See also input variables usedmft and dmft_solv
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New tests v7#27, 28, 29 and paral #92.
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Work by J. Bieder and B. Amadon
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B.3 Introduction of the new input variable usepotzero, allowing to change the definition of the average of the
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local potential. The convention of PW-SCF can now be used (as well as the usual convention of ABINIT).
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The cross validation of the results between the two codes can be made much stronger than previously, especially
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in the charged supercell case.
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A paper has been accepted in Phys. Rev. B :
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"Consistent treatment of charged systems within periodic boundary conditions:
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The Projector Augmented-Wave and pseudopotential methods revisited"
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See the test v7#26 .
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F. Bruneval, JP Crocombette, X. Gonze, M. Torrent and F. Jollet
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B.4 The parallelism on the atomic site, in case of PAW, has been finalised, both in the case of ground-state calculations
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and DFPT (dielectric tensor and phonons - not Z*).
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See test mpiio#62
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Work by M. Delaveau and M. Torrent
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__________________________________________________________________
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C. Changes for the developers
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C.1 A new nightly bot has been added : milou_g95_snofbfpe
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This bot is activated with a whole set of debugging options, -ffpe-trap=invalid,zero,overflow -finit-real=snan
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allowing to trap invalid operations, divide-by-zero, overflows. Activated nightly.
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The accompanying cleaning of the code has been performed, so that all tests(non-parallel) execute now without detecting any error of that kind.
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Other bots (no nightly) : tikal_intel14 ( with openmpi 1.6.5 )
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Work by J.-M. Beuken
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C.2 PLASMA and ELPA are now detected automatically by the build system.
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In parallel, some tests are going on for multi-core architecture, and some adaptation on MIC (e.g. nonlop.F90).
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Work by M. Torrent
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C.3 The doc subsystem has been enabled.
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Work by Y. Pouillon
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C.4 There has been a deep cleaning of exception treatment.
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E.g. Now, the "PERS" mode is used for WARNINGs, COMMENTs and ERRORs, while leave_test is not used anymore,
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and abinit_comm_leave is not used anymore (now we **always** call MPI_ABORT is something goes wrong).
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Work by M. Giantomassi
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C.5 The creation of sections of output written in YAML (see e.g. http://en.wikipedia.org/wiki/YAML ) has started
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The build system supports YAML, and The YAML library has been integrated in the build system (TRIO connector for YAML)
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Work by M. Giantomassi and 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 Introduction of the new input variable "accuracy", currently under tuning.
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See test v7#64
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Work by F. Jollet
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D.2 Work on the autoparal of the GW code
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The new input variable max_ncpus has been created, allowing to diagnose the most efficient proc distribution.
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(same meaning as -paral_kgb but more general and safer)
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See test tutoparal#gspw_01
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Work by M. Giantomassi
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D.3 Work on the zero-point motion and temperature dependence of the gap (and electronic structure) is going on :
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- introduction of the new input variable use_nonscf_gkk , to allow correct and fast calculation of the contribution
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of the k points outside of the irreducible part of the Brillouin zone ;
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- parallelisation, see test paral#60
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Work by S. Poncé
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D.4 Work on the VdW-DF and VdW-WF function is going on :
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introduction of several new input variable (vdw_df_damin, vdw_df_ngpts, vdw_df_phisoft, vdw_df_rsoft, vdw_df_tolerance, vdw_df_tweaks),
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see test vdwxc#03 .
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Corrections for the VdW-WF .
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Work by Y. Pouillon + C. Espejo
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D.5 PAW + Bigdft project
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The ABINIT PAW library (libpaw) is in progress, see src/42_libpaw.
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It contains:
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- all the PAW object definitions and associated methods and functions,
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- all the tool to read the PAW datasets (pseudo potential files)
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It is now possible to perform wavelet-based PAW calculations ; the sequential
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and parallel versions are available. However this feature is in beta stage.
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It is also possible to follow the ABINIT path for the potential/density mixing, noticeably
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with the DIIS algorithm, both with norm-conserving pseudopotentials and PAW atomic data.
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See tests bigdft#33 and 34, and bigdft_paral#01 and 02
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Work by T. Rangel + M Torrent, with the help of Luigi Genovese, Damien Caliste, and J.-M. Beuken
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D.6 The partial DOS can now be computed in case of spinorial calculations.
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Test v7#06 exercices this capability, and also address the case of spin DOS.
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Work done by M. Verstraete
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D.7 On-going efforts for the computation of elastic tensor within PAW.
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Work done by A. Martin and M. Torrent
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D.8 On-going efforts on the development of Hartree-Fock.
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Hartree-Fock calculations are now coded within Norm-Conserving PSP formalism,
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with the use of symetries and parallelism (not included in v7.6, though - developments to be merged in v7.7).
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Still in the testing phase.
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PAW + Hartree-Fock under development
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From C. Martins (helped by M. Torrent and B. Amadon)
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D.9 On-going efforts for the computation of U within RPA. The current implementation is restricted to static U, for non entangled correlated bands.
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Work by B. Amadon, and T. Applencourt.
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D.10 On-going work on PAW+DFPT : improving the stability, the parallelism has been fully tested and improved.
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See test mpiio#62
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Work by M. Torrent and B. Dorado.
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D.11 Work on the use of the PLASMA library.
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by M. Torrent.
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D.12 Continued efforts on the development of the abipy library
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Soon to be alpha tested (watch the anouncement on the forum).
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From M. Giantomassi
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D.13 Allow for the use of different ngfft in DFPT and GS.
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From M. Torrent
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D.14 On-going work on the computation of electron-phonon based transport properties.
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By B. Xu and M. Verstraete
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D.15 Work towards k-centred G-spheres
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By A. Berger (+ M. Giantomassi)
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D.16 Reading of NC pseudopotential common with SIESTA, using a XML format (with FOC as library for reading).
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See tests fox#01 and 02
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A paper is currently under writing.
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By A. Garcia, J. Junquera, M. Verstraete, X. Gonze
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D.17 Doppler broadening of positron annihilation spectroscopy
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Sequential version is available with full PAW. The parallel version in progress
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Gives information on the electron momentum distribution in the sample = defect signature
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Work by M. Torrent, Julia Wiktor, Gerald Jomard
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D.18 Post-process : Response function from Molecular Dynamics
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To be included in APPA
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Phonon spectrum obtained from trajectories (with a minimal set of coeffs)
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Work by Francois Bottin, Johann Bouchet, and Alexandre Martin
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D.19 Output of phonon isosurface is working
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Should provide a test ?
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By Bin Xu
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D.20 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, G. Antonius, J.-M. Beuken, J. Bieder, F. Bruneval, C. Espejo,
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M. Giantomassi, Y. Gillet, X. Gonze, F. Jollet, Renato Miceli,
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Takeshi Nishimatsu, Y. Pouillon, T. Rangel, M. Stengel, M. Torrent, M. Verstraete, B. Xu
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</pre>
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</body>
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