mirror of https://github.com/abinit/abinit.git
244 lines
10 KiB
HTML
244 lines
10 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) 2003 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 .
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</h5>
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<pre>
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Many thanks to the following contributors to the ABINIT project
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between February 2003 and May 2003 :
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J.-M. Beuken, F. Bruneval, M. Boulet, R. Caracas, F. Dortu, D. Hamann,
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Ph. Ghosez, F. Jollet, N. Marzari, T. Maxisch, M. Mikami, F. Nastos,
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A. Oganov, V. Olevano, W. Pichl, G. Pourtois,
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J. Raynolds, V. Recoules, G.-M. Rignanese,
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A. Roy, L. Sindic, M. Torrent, B. Van Renterghem, M. Veithen, M. Verstraete,
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E. Willighagen
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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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Please note the WARNINGS !
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Xavier
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__________________________________________________________________
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Version 4.1, released on May 15, 2003.
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Changes with respect to version 4.0 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Most noticeable 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
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A1. The name of the input variables "type" and "ntype" have been changed
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to "typat" and "ntypat" (for TYPes of AToms). For the time being,
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the old input variables are still recognized.
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This was needed, because "type" is a FORTRAN90 reserved word,
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also used in many different contexts, so that the old name
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was causing some problems.
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See the list of abinit input variables.
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A2. The header of the wavefunction, density and potential
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files have been changed, and contain now the additional information concerning
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the perturbation (pertcase) and the q-wavevector (qptn).
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See the description of the new header in section 6.4 of abinis_help.html .
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The files containing the old header should still be read
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correctly (so, there is backward compatibility, as usual).
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A3. The header of the (formatted) DOS file includes now the Fermi energy.
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Some people might have to update automatic script using such files (M. Verstraete).
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__________________________________________________________________
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B. Most noticeable achievements
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B1. The PAW part of ABINIT is available for BETA TESTING (M. Torrent and F. Jollet).
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The context in which it is expected to work is as follows :
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the computation of electronic energies, charge density and
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total energy in self-consistent calculations, for nspinor=1,
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spin-unpolarized or spin-polarized (nsppol=1 or nsppol=2),
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sequential as well as parallel.
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See the test cases Test_v4#4, 5 and 6, as well as the new
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input variables pawecutdg, pawlcutd, pawmqgridg, pawnphi, pawntheta .
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NOT YET FOR BETA TESTING : forces, stresses, RF, GW, nonlinear responses, TDDFT,
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or utilities like cut3d, conducti ...
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Two pseudopotentials are available in ~abinit/tests/Psps_for_tests, while
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for other pseudos, contact Francois Jollet or Marc Torrent.
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B2. The FAQ section of the Web site has been considerably
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improved and expanded by Masayoshi Mikami,
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see https://www.abinit.org/FAQ.html
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B3. Improvements of the GW computations :
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it is now possible to start a GW computation without
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first diagonalizing the full Hamiltonian matrix.
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Use kssform=3 . Also, the problems with the inversion
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symmetry and the non-symmorphic symmetries have been solved.
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(Valerio Olevano and Fabien Bruneval)
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B4. The MRGDDB and ANADDB utilities are now able to
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treat the Derivative Data Bases containing
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the 3rd order derivatives of the energy, generated using
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the 2n+1 theorem of perturbation theory in ABINIT.
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Thus, ANADDB can be used to derive the
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for electro-optic coefficients, including the displacement
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of atoms, and also deliver the derivative of the
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dielectric tensor with respect to atomic displacements,
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leading to Raman cross-sections.
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Example : Test_v4 #40,#41 and #42 .
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(M. Veithen, +some help from Ph. Ghosez and XG)
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__________________________________________________________________
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C. Most noticeable changes for the developers
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C1. The new directory Src_2spacepar has been created.
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This directory contains level-2 subroutines used
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to treat operations in reciprocal or real space that
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need to be parallelized in these spaces.
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These are mostly basic numerical routines, in the
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spirit of BLAS, but adapted to wavefunctions or
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density and potentials, in which one has to take
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into account, on one side, the nspinor, isrtwfk, nspden
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or cplex characteristics, and, on the other side,
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the specific spread of the components in G- or R- space
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for parallelisation.
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Different routines have been created, to be called when
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operations involving talking between different processors
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have to be performed. Many routines in the remaining of the
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code are already using them. More routines should be written.
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C2. The new directory Src_1contract has been created.
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This directory contains level-1 subroutines used
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to favour the re-use of routines through the so-called
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"design-by-contract" idea. These subroutines can be called
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at the beginning of other routines, to check the validity of their
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arguments. The corresponding section is left by the CPP preprocessor
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only if it is called with the -DCONTRACT option.
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At present, only routines from the Src_2spacepar
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use that technique.
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See ~abinit/infos/makefile_macros_help , as well as
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~abinit/Mach*/*P6*/makefile_macros.PGI_dummy .
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C3. Powerful options of the script "abirules" (written by L. Sindic),
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have been used on all the *.f files. So, many declarations
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in most of the *.f files have been modified.
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Reminder : the goal of this script is the automatic modification
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of the Fortran source, in view of the fulfilment
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of the ABINIT coding rules. In particular,
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this script can automatically reorder (using alphabetic classification)
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the variables in declaration lines, or even accross declaration lines.
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This means that the developer should not worry too much now about
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the ordering of input variable declarations, it will be done automatically.
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For those interested, the command to be executed to apply abirules is
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make abirules
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from the main directory. The abirules script is in ~abinit/abirules .
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C4. All the automatic tests can now be used in parallel.
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The user has to define a "COMMAND_PAR" line
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(the adequate command to run abinip) in the makefile_macros
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(see an example in Mach*/*P6*/makefile_macros.PGI_dummy),
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and then issue "make tests_paral" . The Makefile, makemake,
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and Run.pl files, in the
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Test_fast, Test_v1, Test_v2, Test_v3, Test_v3 and Tutorial
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directories have been modified such as to recognize a fake
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machine name ("paral"), and then to drive the automatic
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tests using the "COMMAND_PAR" definition.
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C5. Read A1.
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Then, not only the name of the input variables "type" and "ntype"
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have been changed
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to "typat" and "ntypat" (for TYPes of AToms) inside the code,
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but also many other variables, that are linked to "type", were changed,
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e.g. itype and mtype have been changed to itypat and mtypat.
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C6. Read A2, about the header of the wavefunction, density and potential
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files that have been changed.
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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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D1. The 'Run' perl scripts for the Test_fast, Test_v*, Test_cpu ,
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as well as the 'serieX' perl script have been updated, for
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execution under Windows 9x (L. Sindic)
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D2. ABINIT now checks whether the input dilatmx is sufficient
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for the tentative change of primitive cells. Previously,
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no check was made, and a large increase of cell volume
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could crash the code.
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D3. The 'hiding' of the MPI calls present in most parallel routines
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has begun : the goal is to allow MPI-independent writing of code,
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still executing correctly in parallel. The MPI calls are
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encapsulated, presently in the defs_xderive and def_xfuncmpi
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modules. (M. Boulet and A. Roy).
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D4. Possibility to compile "quickly" ABINIT, see the
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keywords quick_xxx or quickp_xxx when you issue
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make help_dev
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(M. Torrent).
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D5. The utility conducti has been improved by V. Recoules :
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use of Gaussian smearing to obtain smoother curves.
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D6. The utility band2eps has been contributed by F. Dortu
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and M. Veithen. This utility allows to draw phonon dispersion
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curves automatically, in a file written in Encapsulated PostScript (eps).
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Moreover, a color code allows to emphasize the contribution of individual
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atoms to the corresponding eigenvector (at most three types of atoms).
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See Test_v4#50-#51, and the ~abinit/Infos/band2eps.help file .
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D7. The angular momentum decomposition of the
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electronic Density-Of-States using
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the tetrahedron method is in progress (M. Verstraete).
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D8. Response to strains have been coded by D. Hamann,
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and transferred recently to v4.0. Might be present in v4.2 .
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D9. The (fake) name of the machine chosen to run the automatic tests
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from the top directory (e.g. make tests_allseq) is now "test",
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and no more "t3e".
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D10. The Bader (AIM) code has been modified, to secure better
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portability accross platforms, by eliminating problems
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with the order of critical points. The automatic test
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analysis has also been tuned.
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D11. If the input value of ixc is not provided, ABINIT will examine
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the pseudopotentials, and if all agree on one XC approximation,
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the corresponding ixc will be used.
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See the description of the input value ixc.
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D12. Switch from CML1 to CML2, by E. Willighagen
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D13. New makefile_macros :
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Mach*/HP/makefile_macros.imec (from GPourtois)
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Mach*/SGI/makefile_macros_green (from AOganov)
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Mach*/DEC/makefile_macros.janus (from TMaxisch)
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Mach*/IBM/makefile_macros.Raynolds (from J. Raynolds)
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Mach*/P6/makefile_macros.PGI_dummy (with B. van Renterghem)
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Mach*/P6/makefile_macros.IFC_dummy (with B. van Renterghem)
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Mach*/P6/makefile_macros.IFC_cernunnos (from WPichl)
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D14. Other contributions (mostly debugging) by L. Sindic, N. Marzari,
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F. Nastos, W. Pichl, L. Pizzagalli, A. Oganov, G.-M. RIgnanese, R. Caracas, M. Verstra
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</pre>
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