mirror of https://github.com/abinit/abinit.git
386 lines
18 KiB
HTML
386 lines
18 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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<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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February 2012 and November 2012. These release notes
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are relative to improvements of ABINITv7.0 with respect to v6.12.
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The list of contributors includes :
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F. Abreu, B. Amadon, G. Antonius, T. Applencourt, A. Berger,
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J.M. Beuken, J. Bieder, E. Bousquet, F. Bruneval, D. Caliste, R. Cohen, F. Dahm, M. Delaveau,
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G. Franco, G. Geneste, M. Giantomassi, Y. Gillet, Jiawang Hong, A. Jacques, F. Jollet,
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M. Mancini, M. Marques, C. Martins, L. Nguyen, S. Poncé, Y. Pouillon, T. Rangel, A.H. Romero,
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M. Stankovski, M. Stengel, M. Torrent, D. Vanderbilt, M. Verstraete, D. Waroquiers,
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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 7.0, released on November 26, 2012.
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Changes with respect to version 6.12 :
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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 The GW part of ABINIT uses now k-centered sets of wavefunctions (_WFK files),
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except for GW_EET formalism.
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This implies some numerical differences with respect to calculations with ABINITv6, for GW only.
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They should be smaller than 0.1 eV, though.
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All the GW reference files have been updated.
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A.2 The input variable cd_customimfrqs has been renamed cd_customnimfrqs
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A.3 The input variable fixmom has been renamed spinmagntarget
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A.4 The capabilities of pawprtden haven been transferred to prtden .
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Work by D. Waroquiers
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A.5 The input variables npwwfn and nshwfn are not supported anymore (use ecutwfn instead)
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__________________________________________________________________
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B. Most noticeable achievements
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B.1. Fixed electric field calculations : other flavours than simply fixing the electric field
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are now available, and the geometry can be relaxed (non-zero optcell) in these calculations,
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following M. Stengel, N.A. Spaldin and D. Vanderbilt, Nat. Phys. 5,304 (2009).
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One can do e.g. calculations with fixed E/D-field or fixed reduced ebar/d field
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or mixed electric boundary condition (such as fixed D/d in one direction and fixed E/ebar
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in other directions which is useful for the calculation of sandwiched capacitor).
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The implementation supports fixed three-dimensional E/ebar or D/d.
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The variables to be used in finite field calculations have been
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gathered in a new html file doc/input_variables/varrf.html.
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New input variables : dfield, red_efieldbar, red_dfield, red_efield,
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as well as jfielddir, ddamp, polcen, and maxestep
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See the new options in berryopt input variable.
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New test cases : seq/v6_121, v6_122, v6_123, v6_124, v6_125, v6_126
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More implementation notes can be found in doc/theory/fixd_theory.pdf,
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tests of the current ABINIT implementation were presented in J Hong and D Vanderbilt, Phys. Rev. B 84, 115107 (2011).
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Other improvements for finite electric field calculations include the possibility to keep the same "branch"
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from one iteration to the next one, thanks to the input variable berrysav,
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and for finite electric field calculations
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starting from a centrosymmetric geometry with non-zero polarization (like AlAs), the
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non-zero polarization should be specified thanks to the input variable polcen.
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Contribution by Jiawang Hong (+D. Vanderbilt, M. Stengel, R. Cohen).
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B.2. Hybrid functional calculations can now be performed, at fixed geometry.
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This is implemented in the GW part of ABINIT : either perturbatively (like a G0_W0) calculation,
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or with self-consistency (like scQPGW).
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Three functionals are available : HSE06, PBE0, and B3LYP.
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However, with the current production version of libxc (as of Sept 30, 2012, libxc 1.1.0), only the
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B3LYP functional is available. HSE06 and PBE0 are available with the development version of libxc, not yet
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delivered on the Web, but only from the repository.
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Related input variable : gwcalctyp=105, 125, 205, 225, 305 and 325 , but also icutcoul and rcut.
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Related test case : libxc#41 and 42.
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Contributed by F. Bruneval (also with help by M. Marques).
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Another implementation, more similar to usual ABINIT ground-state calculations is now in progress.
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This will allow to compute forces and stresses, and thus, to perform geometry optimizations.
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B.3. For DFT+DMFT calculations, the combined parallelization over k-point, plane waves and bands is now available,
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and tested, but only without self-consistency of electronic density. Also MPIIO can be used.
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Spin-orbit coupling has been implemented.
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One can read/write occupations (including non-diagonal ones) as computed in DMFT,
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using the input variable dmft_read_occnd.
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The tolerance on variation of local charge during iterations can now be specified,
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using the input variable dmft_tollc.
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See also the new input variables f4of2_sla and f6of2_sla.
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Related test case : mpiio#AG , paral#AF , v7#21.
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Contributed by B. Amadon
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B.4. Parallelisation of the response-function part over different perturbations is now available.
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A good balancing scheme is however not yet worked out.
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Related input variables : paral_rf, nppert
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Related test case : mpiio#AI .
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Contributed by F. Jollet (with help of M. Torrent).
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B.5 The GW part of ABINIT is able to start from _WFK files instead of _KSS files (except the EET).
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Such _WFK files can be generated in parallel, and written/read using MPIIO. Thus there is no
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more such a sequential bottleneck for GW calculations.
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Work by M. Giantomassi.
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B.6. New integration methods and grid options for the integral
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along the imaginary axis in GW contour deformation calculations are available.
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This is especially useful for very accurate convergence studies.
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See the input variable cd_frqim_method : histogram method, trapezoid method,
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natural spline, Gauss-Kronrod with different orders.
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See also the input variables freqim_alpha, gw_frqim_inzgrid, gw_frqre_inzgrid,
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gw_freqre_tangrid. gw_customnfreqsp, nfreqsp, gw_freqsp.
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New test : Tv67mbpt#22 .
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From M. Stankovski.
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B.7 Calculation of polarization and computation under finite electric field are now available
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with spinors and spin-orbit coupling.
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Test for norm-conserving pseudopotentials : Tv7#03 .
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From J. Zwanziger.
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B.8 The U value for DFT+U calculations can now be computed in the cRPA method,
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for non entangled correlated bands.
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Test Tv7#22,23,24,25 (for SrVO3), and new input variables ucrpa and ucrpa_bands.
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Contributed by T. Applencourt and B. Amadon.
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B.9 The nudged-elastic band (NEB) method to find path between local minima has been coded.
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This include also the "Climbing-image nudged elastic nband" method.
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Different solvers are available for the solution for the corresponding ordinary differential equation.
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Local and (highly experimental) global BFGS for NEB Variable spring constants for the NEB.
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Related work on the string method. Runge-Kutta 4 available for both NEB and string method.
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The string methods with equal arc length, and with energy-weighted arc lengths
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are available, thanks to the input variable string_algo, with values 1 and 2.
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Previously, only equal arc length method was available.
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No test available yet for string_algo=2 .
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See the input variables : imgmov=5, neb_algo (CI_NEB with neb_algo=2), neb_spring,
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mep_mxstep, mep_solver.
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Contributed by M. Torrent
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B.10 The genetic algorithm to find global optima thanks to a search based on a population
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of images, has been implemented.
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Call the genetic algorithm with imgmov=4 .
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Related input variables : ga_rules, ga_n_rules, ga_opt_percent, ga_fitness. Also,
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random_atpos.
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Contributed by A.H. Romero and X. Gonze
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B.11 The vdW-DFT-D2 (Grimme) semi-empirical potential to mimick the Van De Waals interaction is available.
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See Tvdwxc#04, and input variable vdw_xc (that must be equal to 5) and vdw_tol.
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From M. Torrent
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The Ambrosetti and Silvestrelli http://arxiv.org/abs/1111.6737 van der waals functional
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is available, see Tv7#11 .
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From C. Espejo, Y. Pouillon and A. Romero.
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The tests in tests/vdwxc have been activated (they were not previously).
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B.12 Significant progresses have been done for the usage of OpenMP, especially for FFTs.
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In particular, using OpenMP for the FFT for GW allows to bypass
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memory problems for the largest calculations on massively parallel machines.
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[Vnl,r] is parallelized using OpenMP, Hilbert method as well..
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Work by M. Giantomassi
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Activation of openMP for non-local operation in the ground-state part of ABINIT
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in the PAW case (useylm=1).
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Activation of openMP in the linear algebra of the LOBPCG algorithm.
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Work by L. Nguyen, M. Torrent.
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B.13 MPI_IO can be used for the writing/reading of the SCR files.
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Work by M. Giantomassi
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B.14 Mixalch and amu are now evolving variables . This means that
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they can differ in different images. All the images algorithm might
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be combined with such possibility.
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B.15 The new input variable paral_atom has been introduced, to control
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the parallel distribution of memory of PAW on-site data over atomic sites.
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It is now activated by default. Calculations are
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also distributed using the "kpt-band" communicator.
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Only compatible for the time being with ground-state calculations.
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No test activates it, however.
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Work by M. Delaveau, M. Torrent, F. Jollet.
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__________________________________________________________________
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C. Changes for the developers
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C.1 The directory tests/gwdp has been removed : the duplication of tests was costly to maintain, and
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did not appear interesting at present.
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C.2 The directory tests/v6 has been split in tests/v6, tests/v67mbpt and tests/v7, for more flexibility in the execution
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of tests, and because ABINITv7 had been started.
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C.3 Two DFPT tests have been activated in tutoparal, with 24 and 32 processors, on the Cronos machine, that is dedicated
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to parallel tests with more than 10 procs. More tests from the Bruyeres 2011 tutorial should be activated in the future ...
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C.4 There have been many improvements for the test farm.
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Among other developments :
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- new nightly builders :
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- cronos, to test parallel runs with up to 32 cores
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- toum gcc46 to test openmp
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- buda_gcc44_cuda to test GPU : 4 different tests have been activated
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- bigmac_gcc47_sl for testing scalapack 2.0.2 (no yet nightly)
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- petrus_gcc47 under openSUSE 12.1
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- switch of the reference compiler from gcc44 to gcc47, on testf.
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- splitting of all the tasks previously done by the shiva builder in two different builders : shiva and vishnu.
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this is for faster execution of this large set of tests.
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The tests in the tests/vdwxc have been activated .
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The U determination tutorial is now automatically tested.
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Work by JM Beuken and X. Gonze
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C.5 Fox4.1.2 works on intel 12 (tikal and coba2)
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C.6 NetCDF+ETSF_IO have been activated on all machines, except Fock. Should soon become mandatory.
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C.7 Split of test-farm and examples config files generation
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Work by Y. Pouillon
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C.8 The implementation of parallelism in ABINIT has been considerably cleaned.
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As an exemple, routines xme_init and xcomm_world have been removed. File xdef_comm has been removed.
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Work by F. Jollet
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C.9 Fully activated OpenMP support in the build system
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Work by Y. Pouillon
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C.10 The old, unused, "newsp" utility has been removed.
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C.12 Memory profiling has been coded, see m_profiling module.
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Tested automatically on max2_gcc46 .
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Work by D. Waroquiers.
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C.13 Dead project "rdm" routines have been suppressed.
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By M. 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 Cleaned the tutorial basic paral. Removed t_paral#03
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Cleaned the following tutorials : spin, PAW1, PAW2, elastic, ffield
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Work by M. Torrent, X. Gonze, J. Zwanziger
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D.2 Creation of the library abipy-0.1.0.dev .
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From M. Giantomassi
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D.3 New tests for Bigdft tests/bigdft#06,07,14 : surfaces , also test the diagonalisation scheme with wavelets
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From D. Caliste
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D.4 Test of parallelisation when a processor is unoccupied, paral#AH
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From F. Jollet
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D.5 Calculation of quasi-particle energies using the effective energy technique (EET) for metals.
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Creation of Tv67mbpt#28, for aluminum.
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Test contributed by A. Berger.
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D.6 Printing the geometry in the POSCAR format.
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Input variable prtposcar. Test v7#01.
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From M. Verstraete.
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D.7 An include mechanism is now defined for the input file.
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See Tv7#02
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From M. Torrent
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D.8 Continued work on GPU (see point B.1 of release notes for ABINITv6.12),
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including MAGMA.
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Introduction of the new input variable gpu_linalg_limit.
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From M. Torrent and F. Dahm
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D.9 The new input variable np_slk has been introduced, to control the
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use of scalapack calls in the paral_kgb=1 and LOBPCG algorithm case.
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Not all MPI processors should be used together for the linear algebra.
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From M.Torrent and F. Dahm
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D.10 The distance (in configuration space) used is the String Method has been
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changed. A true L2 norm is now used.
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Contributed by A. Romero
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D.11 Added Entropy record in MOLDYN and HIST files.
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Work by M. Mancini.
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D.12 One can have a finer control on the conjugate-gradient algorithm used to minimize the residual
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of the wavefunction, thanks to the input variable tolrde. Previously, it was implicitly
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set to 0.005, while it is now adjustable.
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See test atompaw#04.
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D.13 Implementation of the path-integral molecular dynamics with the (N,P,T) ensemble
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is going on. Velocities of the cell parameters can be specified with vel_cell (evolving variables)..
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From G. Geneste and M. Torrent.
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D.14 The c parameter in the meta-GGA TB09 functional can be fixed, instead of adjusted, like in the original
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functional. Use the input variable xc_tb09_c to do this.
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See test Tlibxc#13.
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From D. Waroquiers.
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D.15 Many minor fixes of the Web tutorial have been made, thanks to problems identified by
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the tutors and the students at the CECAM school Zurich 22-26 October 2012
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(E. Bousquet, M. Torrent, J. Zwanziger).
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D.16 Development af a completely new set of scripts for the test suite, by M. Giantomassi.
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D.17 Development of the Continuous Time - Quantum Monte Carlo and its interfacing with DMFT.
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This work by J. Bieder and B. Amadon is going on, and has not yet been merged in the trunk.
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D.18 The ability to read XML PAW data has been implemented (still to be tuned, though).
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Work by F. Jollet
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D.19 The new input variable mdf_epsinf has been introduced, to specify the longwavelength of the
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model dielectric function for BSE calculations.
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Work by M. Giantomassi
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D.20 Continued work on the recursion method (high-temperature DFT), by M. Mancini
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D.21 Interfaced fourdp and fourwf with DFTI wrappers (fftalg=512)
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Work by M. Giantomassi
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D.22 Developed the polyfit script to plot GW full band structures, starting from DFT band structure
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+ a few GW corrections.
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Also for the spin band structures.
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Work by D. Waroquiers
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D.23 Switch to atompaw 3.1.0.9
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From Y. Pouillon and M. Torrent
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D.24 The size of DDK files can be decreased (no storing of the wavefunctions !), to initialize optic runs.
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This is activated by the use of prtwf=3 .
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D.25 Introduced diagonalisation scheme for wavelets.
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Update BigDFT version : now bigdft-1.7-dev.12
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Work by D. Caliste.
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D.26 Work on the electron-phonon coupling part of ABINIT:
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decomposition with spin; tetrahedron weights for computation of transport properties ;
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elastic LOVA : computation of electron life time ;
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beyond LOVA : computation of electrical resistivity (with Fermi-smearing) ;
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parallelism of elphon computation over k points.
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Still buggy, should not be used in production.
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Work by Bin Xu and M. Verstraete.
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D.27 Implementation of the monopole correction for charged supercells.
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This correction is automatically computed whenever the input variable "charge"
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is non-zero. It is printed in the output file, and proposed to the user, to be
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included as a correction to the total energy.
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Such correction is computed in tests v2#42, v3#54, v5#42, v6#67.
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Work by F. Bruneval
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D.28 New option enable_mpi2_inplace to enable in-place MPI_ALLREDUCE
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Work by M. Giantomassi
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D.29 Further work on the ABINIT GUI. Drag and drop graphics utility,
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more windows, correction of bugs. Not committed though.
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Work by F. Abreu and Y. Gillet.
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D.30 With prtfsurf=1 in ANADDB, an additional output of eigen energies and velocities is written in the VTK format,
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which allows the visualization of Fermi velocities on the Fermi surface
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Work by Bin Xu
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D.31 The capability to compute M-resolved partial DOS with prtdosm=2 is now available.
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Work by B. Amadon
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D.32 Numerous miscellaneous additional bug fixes (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, J.M. Beuken, E. Bousquet, F. Bruneval, D. Caliste, M. Delaveau,
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G. Franco, M. Giantomassi, Y. Gillet, A. Jacques, F. Jollet,
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S. Poncé, T. Rangel, A.H. Romero, M. Stankovski, M. Torrent, M. Verstraete, Bin Xu, J. Zwanziger, D. Waroquiers.
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</pre>
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