mirror of https://github.com/abinit/abinit.git
216 lines
8.3 KiB
HTML
216 lines
8.3 KiB
HTML
<html>
|
|
<head>
|
|
<title>Release notes</title>
|
|
</head>
|
|
<body>
|
|
|
|
<h5>Copyright (C) 2001 ABINIT group (XG)
|
|
<br> This file is distributed under the terms of the GNU General Public License, see
|
|
~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
|
|
http://www.gnu.org/copyleft/gpl.txt </a>.
|
|
<br> For the initials of contributors, see ~abinit/doc/developers/contributors .
|
|
</h5>
|
|
|
|
<pre>
|
|
Many thanks to the following contributors to the ABINIT project
|
|
between January 2001 and April 2001:
|
|
Razvan Caracas, Nathalie Capron, Thierry Deutsch, Martin Fuchs,
|
|
Ikutaro Hamada, Francois Jollet, Gyuchang Jun,
|
|
Herve Matthis, Masayoshi Mikami, Sa Nai,
|
|
Jean-Yves Raty, Gian-Marco Rignanese,
|
|
Catherine Roult, Aline Roy, Luc Sindic, Pascal Thibaudeau,
|
|
Marc Torrent, David Vanderbilt,
|
|
Matthieu Verstraete, Gilles Zerah.
|
|
|
|
I think it is worth to read carefully
|
|
all the modifications that are mentioned in the present file,
|
|
and examine the links to help files or test cases ...
|
|
This might take some time ...
|
|
Please note the WARNINGS !
|
|
|
|
Xavier
|
|
|
|
__________________________________________________________________
|
|
|
|
Version 3.1, released on April xx, 2001.
|
|
|
|
Changes with respect to version 3.0 :
|
|
|
|
A. Changes for the installation.
|
|
B. Most noticeable changes in the code.
|
|
C. WARNINGS.
|
|
D. Other changes.
|
|
|
|
__________________________________________________________________
|
|
|
|
A. Changes for the installation.
|
|
|
|
A1. Information : the directories Test_v3 and Test_physics
|
|
have been created. They are similar to other Test* directories.
|
|
Test_v3 contain the new quick tests of ABINIT related to ABINITv3.1,
|
|
while Test_physics contain tests that are much longer to execute...
|
|
The tests 11 to 13 of the latter present
|
|
the computation of a Nb phonon band structure.
|
|
|
|
A2. Information : the Src directories have been completely
|
|
reorganised and split in different directories.
|
|
The Src directories are now ordered according to
|
|
a level of complexity, and related routines
|
|
have been gathered in order to emphasize the
|
|
modularity of ABINIT.
|
|
The directory Lib_ffts has been transformed into the
|
|
Src_ffts directory : all the fft files were
|
|
translated in the style of ABINIT, to F90.
|
|
|
|
This reodering should ease the choice of
|
|
derived datatypes (structures), see B1, to be
|
|
introduced gradually in the forthcoming
|
|
versions of ABINIT.
|
|
For more information of the different directories,
|
|
see the ~abinit/Infos/dirs_and_files file.
|
|
|
|
A3. Information : the HTML-formatted sources are available
|
|
(they had been available already for v3.0.3)
|
|
|
|
__________________________________________________________________
|
|
|
|
|
|
B. Most noticeable changes.
|
|
|
|
B1. Improved coding rules have been established. The initial
|
|
impetus has been given by H. Matthis. A working
|
|
group (H. Matthis, G. Zerah, P. Thibaudeau,
|
|
M. Verstraete, G.-M. Rignanese and X. Gonze)
|
|
has discussed all the proposed modifications.
|
|
The result is a new version of the
|
|
~abinit/doc/developers document.
|
|
Developpers are stronly adviced to have a look
|
|
at this document.
|
|
Briefly, new rules and advices are set up for the
|
|
use of :
|
|
- modules
|
|
- pointers
|
|
- derived datatypes (structures),
|
|
- F90 interfaces of routines
|
|
- optional arguments of routines.
|
|
New (or modified) rules will be enforced gradually.
|
|
There are already a few examples of the new
|
|
constructs in ABINITv3.1. However, the use
|
|
of derived datatypes is a big issue, and will lead
|
|
to major modifications of the code in the forthcoming
|
|
versions.
|
|
The directory Src_0basis has been created, with
|
|
the basis_defs module (very important for developpers !!!),
|
|
as well as some other low-level
|
|
routines, like wrtout, leave_new, timein, timeab, and
|
|
the machine-dependent routines. Some of them are
|
|
using calls to MPI features.
|
|
|
|
|
|
B2. The computation of stresses and response
|
|
to atomic displacements (phonons) including the
|
|
spin-orbit coupling is now available (in addition to the
|
|
total energy, forces and the electronic eigenenergies,
|
|
that were already present in v3.0).
|
|
The stress work has been done by M. Torrent, helped by
|
|
F. Jollet, G. Zerah and X. Gonze.
|
|
The response with respect to homogeneous electric
|
|
field is not yet there, but it will come.
|
|
NOTE : response with respect to atomic displacement
|
|
in the spin-orbit case is still under testing.
|
|
There seems to be a bug in v3.1.0 .
|
|
|
|
B3. The determination of the parents to each subroutine
|
|
can now be obtained, thanks to the "parents.pl" script,
|
|
written by L. Sindic. A new script, called 'abirules'
|
|
has been started : thanks to this scripts, coding
|
|
rules can be checked, and even enforced.
|
|
|
|
B4. The MPI-parallelism over spin is now implemented, in the
|
|
case nsppol=2. It is combined with the k-point
|
|
parallelism. It has been coded by A. Roy.
|
|
By the same token, the MPI-parallelism over bands for the
|
|
ground state has been prepared. See also the
|
|
introduction of the wfoptalg input variable.
|
|
|
|
B5. General linear constraints on the displacements
|
|
of atoms can now be enforced in optimisation of structures,
|
|
or molecular dynamics. Coded by S. Erwin.
|
|
See the new keywords nconeq, natcon, iatcon, wtatcon,
|
|
as well as test 5 of Test_v3 .
|
|
|
|
B6. The Fast Fourier Transform module has been the subject of
|
|
many changes and improvements:
|
|
The FFTs from the NEC lib can be used, by F. Finocchi and C. Roult.
|
|
The FFTs from the SGI lib can be used, by H. Matthis and P. Thibaudeau
|
|
The FFTs from the FFTW lib can be used, by H. Matthis and P. Thibaudeau
|
|
Also, the set of routines have been completely reorganised, and the
|
|
optimisation for OpenMP-parallelism is going on, with A. Roy.
|
|
|
|
B7. The computation of the Berry phase has been generalized:
|
|
it can use the time-reversal symmetry, it is able
|
|
to use wavefunctions on disk (so, the constraint nkpt=mkmem
|
|
has been waived), by M. Veithen.
|
|
The computation of the derivative of the wavefunctions
|
|
with respect to k, in the Berry phase finite-difference
|
|
approximation, has been coded by Na Sai. The same
|
|
generality as for Berry phase is available.
|
|
The new input variable "berryopt" has been introduced.
|
|
|
|
B8. The number of perturbation types is no more restricted
|
|
to natom+4 (phonons, electric field, stress). The possibility
|
|
for the developpers to define their own perturbation(s) has been
|
|
granted. See the input variable rfuser . Perturbations
|
|
ipert=natom+5 and ipert=natom+6 are dedicated to that use.
|
|
This paves the way to the introduction of perturbations
|
|
like the alchemical perturbation, occupation number perturbation,
|
|
of magnetic field perturbation.
|
|
|
|
__________________________________________________________________
|
|
|
|
C. WARNINGS
|
|
|
|
C1. Developpers should read the new module Src_0basis/basis_defs.f :
|
|
it is used in ALL source files. This will change some of your
|
|
coding habits.
|
|
|
|
C2. It is no more needed to specify FFTS_A in
|
|
makefile_macros, as Lib_ffts has become Src_ffts, see
|
|
point A1.
|
|
|
|
C3. The default value for nberry has changed (from 0 to 1);
|
|
berryopt is needed for Berry phase calculations, or
|
|
related derivatives with respect to k wavevector.
|
|
See section B7.
|
|
|
|
__________________________________________________________________
|
|
|
|
D. Other changes.
|
|
|
|
D1. The derivative with respect to the wavevector (RF : ddk) can now
|
|
be computed for pseudopotentials with a non-local l=3
|
|
part. This also allows non-local l=3 part for the derivative
|
|
with respect to an electric field.
|
|
|
|
D2. The expectation value of the derivative of the Hamiltonian
|
|
with respect to the wavevector, for each eigenfunction, is
|
|
now printed, in the ddk case. Thanks to the Hellman-Feynman theorem,
|
|
it is equivalent to the derivative of the eigenenergies
|
|
with respect to the wavevector, when the eigenenergies
|
|
are not degenerate. See Test_v3 #02 .
|
|
|
|
D3. Installation on a Linux/PC, using the NAG compiler, by N. Capron.
|
|
|
|
D4. Optimisation on a NEC/SX5, by F. Finocchi and C. Roult.
|
|
|
|
D6. Cut3d can produce XCrysDen and tecplot formats, by M. Verstraete.
|
|
|
|
D7. Many bugs or errors have been removed. Contributions by
|
|
R. Caracas, T. Deutsch, J.-Y. Raty, G.-M. Rignanese,
|
|
M. Torrent, M. Verstraete, Gyuchang Jun,
|
|
L. Sindic, I. Hamada, N. Capron, M. Mikami.
|
|
|
|
D8. Other developments have been going on, but are not yet available
|
|
for general usage ...
|
|
</pre>
|