mirror of https://github.com/abinit/abinit.git
270 lines
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HTML
270 lines
13 KiB
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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<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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January 2014 and June 2014. These release notes
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are relative to improvements of ABINITv7.8 with respect to v7.6.
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The list of contributors includes :
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F. Abreu, B. Amadon, T. Applencourt, J.-M. Beuken, J. Bieder, E. Bousquet, F. Bottin, J. Bouchet,
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F. Bruneval, D. Caliste, M. Delaveau, B. Dorado, C. Espejo, G. Geneste, M. Giantomassi, Y. Gillet, X. Gonze,
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D. Hamann, F. Jollet, A. Levitt, I. Lukacevic, A. Martin, C. Martins, S. Ponce, Y. Pouillon, T. Rangel, G.-M. Rignanese,
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A. Romero, A. Shukri, M. Torrent, M. Van Setten, M. Verstraete, Bin Xu, V. Zecca, 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 7.8, released on June 30, 2014.
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Changes with respect to version 7.6 :
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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 AND IMPORTANT REMARKS
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A.1 As advertised in the recent announcements of ABINITv7.6, some developers are presently "cleaning" ABINIT,
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i.e. removing little used code, or rarely used capabilities, that were slowing down the
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developments by requiring too much maintenance.
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As a consequence, in ABINITv7.8, some backward compatibilities have been broken.
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In particular, the input variable mkmem (and associated mkqmem, mk1mem, mffmem) have been removed.
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Calculations using out-of-core storing of wavefunctions are not possible anymore.
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Instead, the user should rely on the parallelisation, with distributed memory.
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The computation of lattice wannier function has also been disabled, as well as the self-consistent
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phonon calculations (see C.7).
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A.2 Although the availability of NetCDF, libxc, and MPI-IO (in case of parallelism) is not yet mandatory,
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v7.8 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 Computation of the U parameter (for LDA+U or DMFT), using the cRPA screened interaction formalism.
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This is available based on two models : the d-dp(b) model or the energy range model.
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For the latter, see the new input variable ucrpa_window.
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Tests v7#68 and 69.
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Published in Phys. Rev.B 89, 125110 (2014).
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By B. Amadon and T. Applencourt
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This can be used in LDA+U as well as in DMFT
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(Note : the CTQMC solver has been included in the trunk (dmft_solv=5), see the release notes for ABINITv7.6, point B.2)
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B.2 The Path-Integral Molecular Dynamics in NVT ensemble is now available
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with two thermostats (Langevin and Nose-Hoover chains) and possible coordinate transformations (primitive, staging, normal modes).
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See the test v7#08 .
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Adiabatic Path-Integral Molecular Dynamics is under development. New input variables : adpimd and adpimd_gamma.
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Work by G. Geneste and M. Torrent.
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B.3 Computation of the random stopping power, in the RPA and in the TD-LDA.
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Input variables npvel and pvelmax.
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Test v7#67 .
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Work by A. Shukri and F. Bruneval.
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B.4 Response function from Molecular Dynamics
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Phonon spectrum obtained from trajectories (with a minimal set of coefficients)
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Included in APPA.
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Work by Francois Bottin, Johann Bouchet, and Alexandre Martin
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B.5 ABINIT has the capability to read the pseudopotentials created by the ONCVPSP code by D. Hammann.
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Also including the spin-orbit interaction. Documentation available in doc/psp_infos/psp8_info_txt .
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See test v7#07
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Work by D. Hamann
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B.6 Computation of the electron-phonon transport in the inelastic variational approximation are in beta testing.
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See test v6#95.
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Work by Bin Xu and M. Verstraete
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B.7 FFT : completion of the parallel implementation for fftalg=312 (FFTW3) and fftalg=401 and 402 (SGoedecker) ,
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also with unitary testing.
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Also, paral_kgb=1 can take advantage of composite operations (fftalg=402, 312)
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New MPI-FFT version based on zero-padding and powered by FFTW3/MKL (312)
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Automatic selection of the best FFT algorithm depending on the value of npfft
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See tests tfftfftw3 #05,06 and tfftsg #05,06
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NOTE : at present the default value of fftalg is still 401 when FFTW3 is not available and paral_kgb==1.
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Users are encourages to use fftalg 402 or even better 312 for their calculations. Later, the default
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will be changed to 402 - automatic test references have to be updated.
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Work by M. Giantomassi
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B.8 Constrained magnetization calculations can now be performed.
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Input variables magconon and magcon_lambda
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From M. Verstraete, I. Lukacevic and E. Bousquet
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__________________________________________________________________
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C. Changes for the developers
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C.1 The test farm has undergone many modifications.
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New bots :
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- tikal_gcc49 : gfort v4.9 is thus officially supported. This bot is used for full debugging.
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- petrus_nag (NAG 5.3.1) : NAG compiler is officially supported. The debugging is quite aggressive.
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- buda_intel14 (14.0.2) : quite aggressive optim : -O3 -xhost
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- bigmac_gcc48_sl : testing MacPorts, and Scalapack is also activated.
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Rendering ABINIT NAG enabled was a significant debugging work for ABINIT !
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Updated bots :
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- ktulu_gcc48 (ubuntu packages) : OS ubuntu 14.04 instead of ubuntu 10.04
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- inca_gcc44_sdebug (for buildsys and abirules) : use of make (version 4) able to synchronize output with -j option
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- cronos_gcc46_paral : executes the entire test with np=2
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Suppressed different bots : amd-g95_milou_ftrace_nofb, amd-g95_milou_ftrace_serial_nofb, amd-gfortran4.8_milou_fpetrap_nofb,
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amd-gfortran4.8_milou_fpetrap_serial_nofbi, intel-gfortran4.4_ktulu, intel-gfortran4.7_bigmac_sernofb
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xeon-g95_green, xeon-intel11_green
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The following compilers are either obsolete, or considered too unstable/buggy for ABINIT :
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g95, pathscale, open64 . This does not mean that ABINIT will not work, but there is no guarantee for ABINIT to run correctly.
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Work by JM Beuken, and MGiantomassi, with contributions from Vittorio Zecca for the NAG enabling.
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C.2 The modularization of the build system is progressing : bindings is autonomous ;
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creation of the "watch" subdirectory ; "Special" tests have been separated from usual non-regression tests.
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See https://wiki.abinit.org/doku.php?id=maintainers:buildsys:roadmap_v8
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Work by Y. Pouillon
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C.3 The modularization of the sources is progressing : many subroutines have been gathered in modules.
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About two dozen of new modules have been created : m_alloc.F90, m_anaddb_dataset.F90,
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m_array.F90, m_atmdata.F90, m_ddb.F90,
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m_dfpt_db.F90, m_doublegrid.F90, m_dynmat.F90, m_eig2d.F90, m_ewald.F90, m_fftcore.F90, m_fstrings.F90, m_ifc.F90, m_kxc.F90,
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m_psps.F90, m_sg2002.F90, m_special_funcs.F90, m_xieee.F90,
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Work by Matteo Giantomassi (and others)
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C.4 The script mkrobodoc_dirs.py, to provide headers of directories for ROBODOC, has been written.
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Work by Matteo Giantomassi
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C.5 There is a new naming scheme for the procedures exported by m_xmpi (e.g. old: xsum_mpi, new: xmpi_sum)
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Work by Matteo Giantomassi.
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C.6 The creation of sections of output written in YAML (see e.g. http://en.wikipedia.org/wiki/YAML ) is progressing.
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See the use of yaml_out in abinit.F90, anaddb.F90 and optic.F90
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(Note : in ABINITv7.6, The build system supports YAML, and The YAML library has been integrated in the build system)
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Work by M. Giantomassi and Y. Pouillon
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C.7 Cleaning : suppression of lattice wannier function (LWF) calculations, and self-consistent phonon calculations (SCPhon).
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The automatic tests for LWF, v3#96 and 97, and for SCPhon, v5#100 have been suppressed.
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Input variables for SCPhon have been suppressed : prepscphon, scphon_temp, scphon_supercell.
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By M. Giantomassi and M. Verstraete
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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 input variable gw_qprange has been introduced, to allow selecting the
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set of bands and k-points for which the GW correction has to be computed (optdriver=4 only).
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Work by M. Giantomassi
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D.2 The computation of oscillator matrix elements within the PAW formalism can not be done
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following two different methodologies : Arnaud and Alouani or Shishkin and Kresse.
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Input variable pawoptosc .
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Tests that explicitely specify these : v67mbpt#29 (for Arnaud Alouani expression), and
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v7#68,69 for Shishkin Kresse .
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Work by M. Giantomassi.
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D.3 Temperature-dependence of the gap
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Addition of current qpoint inside the EIGR2D.nc and adaptation of the temp dep python script to read nc files
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Output EIGR2D file (second order derivative wrt phononic displacement) in netcdf format following the ETSF-io specifications
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Work by S. Ponce
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D.4 Tutorial files have been updated/corrected/checked, for the ABINIT tutorial in CECAM Lyon, May 2014.
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Work by E. Bousquet, M. Giantomassi, GM Rignanese, M. Torrent, M. Verstraete, J. Zwanziger
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D.5 Point symmetrize all efg tensor contributions, update tests accordingly.
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Work by J. Zwanziger
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D.6 A new flavour of VdW_WF (vdw_xc=14) was added, which implements the recent vdW-QHO-WF method, a combination
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of the MBD method of Tkatchenko with the localized Wannier functions approach. This method includes many body
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dispersion contributions to the van der Waals correction to the DFT energy.
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See test wannier90#14 .
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Work by C. Espejo and A. Romero
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D.7 Generalize prt1dm for spinors
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Work by M. Verstraete
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D.8 Improvements and debugging of the Dynamical Mean Field Theory (DMFT) with Continuous Time Quantum Monte Carlo solver
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is going on.
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Work by J. Bieder and B. Amadon
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D.9 Work on ABINIT GUI by F. Abreu and Y. Gillet
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D.10 On-going efforts on the development of Hartree-Fock and hybrid functionals.
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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.
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PAW + Hartree-Fock is under development.
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Still in the testing phase.
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New input variables : cgtyphf, nbandhf, nkpthf, nnsclohf, nphf.
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Tests v7#65 and 66 for PBE0, and Tests paral#93 (HF in parallel) and 94 (PBE0 in parallel).
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From C. Martins (helped by M. Torrent and B. Amadon)
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D.11 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.12 Work on Berry phase calculations with PAW, by J. Zwanziger (creation of the routine dsdr_k_paw.F90)
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Forces with electric field and PAW now working, more tests to come
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D.13 Contribution from M Delaveau: improvement of parallelization over atoms for DFPT
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D.14 Debugging of PAW+DFPT+metals, and also for Born Effective charges.
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Phonon band structures are now OK within PAW+DFPT, but not yet sure of the BEC.
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By M. Torrent and A. Martin
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D.15 Work on elastic and piezoelectric tensor in PAW.
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By A. Martin and M. Torrent
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D.16 Implementation of several flavours of k-space interpolation technique for Bethe-Salpeter.
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Work by Y. Gillet.
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D.17 PAW + Bigdft project
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The ABINIT PAW library (libpaw) is in progress, see src/42_libpaw.
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Work by T. Rangel + M Torrent.
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D.18 Work is continuing on the JTH PAW dataset table.
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Soon the JTH 2.0 table will be released.
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Work by F. Jollet.
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D.19 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.20 Continued efforts on the development of the abipy library
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From M. Giantomassi
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D.21 Implementation of the Chebishev algorithm, allowing to scale to 10000 procs (and beyond) with the band-FFT parallelism.
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Still, not yet completely ready for mass production (missing istwfk > 1, ecutsm, nspinor)
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By A. Levitt and M. Torrent
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D.22 The Bethe-Salpeter Equation with spin-polarization is now available in the case of direct diagonalization.
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See test v67mbpt#29.
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Later, it will be available with the Haydock method as well.
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The model dielectric function can be computed on-the-fly, allowing a large saving of memory
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See test v67mbpt#11.
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Work by M. Giantomassi
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D.22 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, F. Bruneval, D. Caliste, M. Giantomassi, Y. Gillet, F. Jollet,
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S. Ponce, Y. Pouillon, T. Rangel, M. Torrent, M. Verstraete, V. Zecca, J. Zwanziger
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</pre>
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</body>
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