mirror of https://github.com/abinit/abinit.git
170 lines
7.0 KiB
HTML
170 lines
7.0 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) 2002 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 March 2002 and July 2002:
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G. Bachelet, J.-M. Beuken, L. Boeri, F. Bottin,
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P. Casek, R. Caracas, T. Deutsch,
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F. Finocchi, J. Fuhr, L. Fu-Fa, P. Ghosez,
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I. Hamada, T. Kairet, D. Klug, F. Jollet, T. Maxisch, M. Mikami, V. Olevano,
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G.-M. Rignanese, A. Roy, M. Salvado, L. Sindic, J. Sofo, M. Torrent,
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M. Veithen, M. Verstraete, G. Zerah
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I think 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 3.4, released on July 20, 2002.
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Changes with respect to version 3.3 :
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A. WARNINGS.
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B. Most noticeable changes in the package (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 input variable localhead does not exist anymore.
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(The HDR disk file has been replaced by a datastructure), see C3
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A2. The input variable zatom has been replaced by znucl. See C4.
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A3. The header of the wavefunction, density and potential files
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has changed. See C3.
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A4. Due to works on the GW part of the code, the default
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value of kssform has been switched from 0 to 1
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(the default WF file format, for interfacing with GW calculation is
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now the _KSS format, and no more the _STA format)
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(Note to Gian-Marco and Valerio : the input variable gwpt has been
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suppressed, and replaced by bdgw and kptgw - that are the real internal
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variables - this is less confusing).
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__________________________________________________________________
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B. Most noticeable changes for the users
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B1. A utility to compute Bader atomic charges is available:
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aim.f (for "Atom-In-Molecule"). The automatic
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test #57 (of test_v3) analyzes the density of MgO generated
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by the test #56. This work has been done by Petr Casek,
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Fabio Finocchi, and Francois Bottin, on the basis of earlier
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routines by Javier Fuhr and Jorge Sofo.
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The documentation is available in html, and fully integrated
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in the ABINIT documentation.
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A full periodic table of core densities, for use with the
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Bader utility, has been generated by M. Verstraete.
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See the Web site for this periodic table (thanks to JM Beuken).
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B2. The cut3d utility is now able to perform the
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Hirschfeld atomic charge analysis. The automatic
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test #61 (of test_v3) analyses the density of NaCl generated
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by the test #60. This work is a collaboration
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of T Kairet, M. Verstraete, and XG.
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A full periodic table of total charge densities, for use with the
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Hirshfeld analysis, has been generated by M. Verstraete.
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See the Web site for this periodic table (thanks to JM Beuken).
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B3. The separate programs chi and sig, previously
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needed for GW calculations have been integrated
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in the main ABINIT package.
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The automatic tests #30,31 and 32 of Test_v3 have been
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replaced by a single (multi dataset) test #30 of Test_v3,
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and a new test #31 of Test_v3 (Silicon Carbide) has been created.
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Related input variables should still be documented.
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This work has been done by Gian-Marco Rignanese
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and Valerio Olevano.
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B4. Pseudopotentials can be mixed in an "alchemical way",
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in order to generate alchemical pseudoatoms.
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Mixing parameters are specified in the new input
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variable "mixalch", while the new input variables
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"npsp" and "ntypalch" allow to make the distinction
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between the pseudopotentials and the pseudoatoms,
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either "pure" (made of one pseudopotential), or
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"alchemical" (combination of different pseudopotentials).
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__________________________________________________________________
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C. Most noticeable changes for the developers
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C1. New directories have been created :
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- Src_2bader (for Bader Atom-In-Molecule charge analysis),
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by PCasek and FFinocchi), see B1
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- Test_v4 (for PAW, FJollet, MTorrent and GZerah), see D1.
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- Lib_light (for parareel, ARoy and GZerah), see D5.
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C2. All the routines related to the reading of input variables,
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their checking, and their output, have been strongly modified,
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to use the dtset_type datastructure. You should have
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a look at the routines abinit.f, invars1.f, invars1m.f, invars2.f,
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invars2m.f, indefo.f, chkinp.f, driver.f, outvars.f, outvars1.f ...
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C3. The header of wf, den and pot files is now treated using a
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datastructure (type hdr_type), and no more a temporary disk file.
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Also, utility routines to work with this datastructure have been written :
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hdr_init, hdr_clean, hdr_update, hdr_io, hdr_check .
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The routines headck.f, headwr.f, headcopy.f do not exist
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anymore. The parallelisation of the hdr_* routines is not needed,
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unlike the previous head* routines. The routines
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inwffil.f, cut3d.f, init.f, loper3.f, ... benefit a lot of this change.
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C4. The input variable zatnum has been replaced by znucl. The
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old variable is still accepted, however: its use will be
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allowed for some time.
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(Note : the change should be made not only in the Fortran routines,
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but also in the doc, and this is not the case yet).
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__________________________________________________________________
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D. Other changes (or on-going developments, not yet finalized).
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D1. Implementation of PAW is continuing (Marc Torrent,
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Francois Jollet, Gilles Zerah)
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All the machinery needed to compute the SCF total energies
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is implemented ! Debugging phase...
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Hence, the creation of the Test_v4 directory (see C1)
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D2. Implementation of lattice Wannier functions is continuing
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(Razvan Caracas). See the Src_7lwf directory, and Src_main/lwf.f .
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Additional input variable "eivec" for IFC.
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D3. Implementation of the 2n+1 theorem has started (Marek Veithen,Philippe Ghosez).
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The evaluation of the electro-optic coefficient is coded.
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Testing is on-going.
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D4. The routine drivexc.f has been created. It drives directly the computation
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of the different XC functionals, and is more re-usable than
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rhohxc (that was higher-level, and typical of a plane wave implementation).
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D5. The parareel algorithm has been implemented by Gilles Zerah and Aline Roy,
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for testing purposes.
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D6. The band energy (weighted sum of eigenvalues) is now computed,
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and printed, thanks to LBoeri and GBachelet.
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D7. Bugs removed : thanks to J.-M. Beuken, R. Caracas, T. Deutsch, L. Fu-Fa,
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I. Hamada, D. Klug, F. Jollet, T. Maxisch, M. Mikami, V. Olevano,
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A. Roy, M. Salvado, L. Sindic, M. Torrent, M. Veithen, M. Verstraete
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</pre>
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