mirror of https://github.com/abinit/abinit.git
251 lines
11 KiB
HTML
251 lines
11 KiB
HTML
<html>
|
|
<head>
|
|
<title>Release notes</title>
|
|
</head>
|
|
<body>
|
|
|
|
<h5>Copyright (C) 2004 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 September 2003 and March 2004 :
|
|
|
|
J.-M. Beuken, M. Boulet, F. Bruneval, M. Cote', A. Garcia, D. Hamann,
|
|
Hasegawa-san, Iguchi-san, J. Iniguez,
|
|
J. Jansen, F. Jollet, M. Lee, M. Merli, Mikami-san, J.-P. Minet, Y.-M. Niquet,
|
|
Nishida-san, A. Oganov, V. Olevano, V. Recoules, A. Roy, L. Sindic, I. Souza, M. Torrent,
|
|
F. Tournus, D. Vanderbilt, M. Veithen, M. Verstraete, X. Wu
|
|
|
|
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 4.3, released on February 18, 2004.
|
|
|
|
Changes with respect to version 4.2 :
|
|
|
|
A. WARNINGS.
|
|
B. Most noticeable achievements (for users)
|
|
C. Most noticeable changes in the package (for developers)
|
|
D. Other changes (or on-going developments, not finalized)
|
|
|
|
__________________________________________________________________
|
|
|
|
A. WARNINGS
|
|
|
|
A1. Several input variables, related to the GW calculations, have been renamed :
|
|
nbndsto is now nbandkss
|
|
ncomsto is now npwkss
|
|
the routine outstat is now outkss
|
|
ngwpt is now nkptgw
|
|
ecutmat is now ecutsigx
|
|
npwmat is now npwsigx
|
|
nshmat is now nshsigx
|
|
plasfrq is now ppmfrq.
|
|
|
|
A2. The file format "_EM1", used in GW, has been transformed to "_SCR", to avoid
|
|
some undesirable effect in the multi-dataset mode (the last character
|
|
of "_EM1" is a digit). Thus the variable "geteps" has been renamed "getscr",
|
|
and the input variable "irdeps" has been renamed "irdscr".
|
|
|
|
__________________________________________________________________
|
|
|
|
B. Most noticeable achievements
|
|
|
|
B1. The development of the features related to strain perturbation continues :
|
|
|
|
- the computation of the piezoelectricity tensor has been implemented (D. Hamann),
|
|
See Test_v4 #65-66.
|
|
- the analysis of the DDB containing response to strain perturbation
|
|
has been implemented : one start from
|
|
clamped ion elastic tensor, clamped ion piezoelectric tensor, as well as
|
|
clamped ion internal strains, in order to compute corresponding
|
|
"relaxed ions" quantities (Xifan Wu and Don Hamann).
|
|
See Test_v4 #67-70
|
|
- related documentation, from D. Vanderbilt : ~abinit/Infos/Theory/lr.pdf
|
|
|
|
So, in short : you can now compute the physical tensors (elastic constant
|
|
and piezoelectricity coefficients).
|
|
|
|
Remember : there are still limitations
|
|
in the use of this strain perturbation : LDA only,
|
|
non-spin-polarized systems, no spin-orbit coupling.
|
|
|
|
B2. The tutorial GW is now fully operational.
|
|
See ~/Infos/Tutorial/welcome.html. Contributions by V. Olevano, F. Bruneval and XG .
|
|
There is also a considerable speed-up of sigma (optdriver=4) on
|
|
vector architecture (VOlevano) and on superscalar architectures (XG).
|
|
|
|
B3. The help file for cut3d has been translated in html, and is now accessible
|
|
from the Web.
|
|
|
|
B4. One can use the MPI I/O library to access the files in parallel, on massively parallel machines
|
|
(not clusters, where the temporaries are local to each machine), with a centralized
|
|
disk space, to which all processors have access : in case of mkmem=0,
|
|
avoid degradation of performance (by MBoulet). See the input variable accesswff .
|
|
One needs also to specify the -DMPIO compilation flag, see ~/Infos/makefile_macros_help .
|
|
|
|
B5. New Time-dependent XC kernels for the ACFD computation
|
|
of the correlation energy have been implemented : the BPG kernel, the energy-optimized
|
|
kernels for Dobson and Wang. That part of ABINIT has been cleaned completely.
|
|
There are 7 new tests : Test_v4#80-86. Work by YM Niquet.
|
|
|
|
B6. The finite-electric field formalism has been implemented (for insulators only,
|
|
with nsppol=1, nspinor=1). Documentation is provided for the input variable berryopt=4.
|
|
Also consult the automatic test Test_v4#78 .
|
|
This work has been done by MVeithen, starting from the implementation
|
|
done using an earlier version of ABINIT, by J. Iniguez and I. Souza .
|
|
|
|
B7. The constrained-polarization formalism (Na Sai et al, PRB 66, 104108 (2002))
|
|
has been implemented in ANADDB, by MVeithen. There are 3 tests of this implementation,
|
|
see Test_v4#75,76,77.
|
|
|
|
B8. The berry phase routine has been rewritten, so that it works now in parallel.
|
|
Please, see the variable berryopt. However, not all options available with the
|
|
old berryphase routine are available with the new one.
|
|
This work has been done by M Veithen.
|
|
|
|
__________________________________________________________________
|
|
|
|
C. Most noticeable changes for the developers
|
|
|
|
C1. Due to modification B4, there have been large modifications of all routines
|
|
in which there were IOs to a wavefunction file. A library
|
|
of routines to access the Wavefunction files has been written,
|
|
and is located in Src_0basis (a directory in which parallel
|
|
routines can be stored, unlike Src_4iowfdenpot).
|
|
A new datastructure "wffile_type" has been created, to contain
|
|
all the information that allows to access a wavefunction file.
|
|
This also prepare the use of NetCDF.
|
|
Work by MBoulet and XG
|
|
|
|
C2. The NetCDF library v3.5.0 has been included in the ABINIT package.
|
|
It can be compiled thanks to 'make netcdf' (modifications
|
|
of the makefile_macros might be needed - see
|
|
makefile_macros.PGI_dummy, as an example, as well as the
|
|
explanation given in the fourth section of makefile_macros_help ).
|
|
The set-up use in a ABINIT program is exemplified in the
|
|
'make abinetcdf' and 'make testabinet'.
|
|
Work by JP Minet
|
|
|
|
C3. The XMLf90 library v1.1 of A. Garcia has been included in the
|
|
ABINIT distribution. However, it is not yet used.
|
|
|
|
C4. All the definitions of structured datatypes have been
|
|
gathered in one unique file ~abinit/src/defs/defs_datatypes .
|
|
Indeed, the previously imagined system, in which supposedly
|
|
the datastructures most specifically linked to one Src directory
|
|
would be defined in the corresponding defs file, was not followed
|
|
in practice. Moreover, one had observed a large increase of the number of
|
|
defs files, sometimes one for only one datatype. Finally,
|
|
it was difficult to see to which file belong each definition.
|
|
On the other hand, there is apparently little problem
|
|
in having only one big file for all datatype definitions :
|
|
- everybody knows in which file are the definitions
|
|
- with the single instruction "use defs_datatypes", all the datatypes are accessible
|
|
for the compilation of a file
|
|
- there is no increase in CPUtime or memory due to this concentration
|
|
|
|
C5. The treatment of the sequential and parallel versions have been
|
|
made more similar, thanks to the more extensive use of the mpi_enreg
|
|
datatype (see, in ~/Src_defs/defs_datatypes,
|
|
the new records of this datatype : paral_compil_kpt and paral_compil_fft),
|
|
as well as the encapsulation of all operations summing
|
|
data over groups of processors. Because of this, most of the sections
|
|
that were selected by the -DMPI flag do not call anymore the MPI library
|
|
(only small subroutine do it), and the corresponding routines have been
|
|
taken out of the Src_8seqpar directory (the latter contained routines
|
|
whose sequential and parallel version differed).
|
|
Work by MBoulet and XG
|
|
|
|
C6. The directory Src_1managempi has been created. It contains
|
|
some routines previously in Src_8seqpar or Src_0basis. See modif C5.
|
|
|
|
C7. Due to modification A2, there have been numerous changes in the names
|
|
of routines : rdem1 to rdscr , wrem1 to wrscr , testepsm1 to testscr ,
|
|
rdepsm1 to rdppscr .
|
|
|
|
C8. The extension of all current *.htm files has been changed to *.html . The
|
|
hyperlinks to these files have been updated.
|
|
|
|
C9. The automatic tests are now driven by the script "RunTests", present
|
|
in the main directory. Configuration files "*.cnf" are present
|
|
in the Test subdirectories. The writing of automatic test has been
|
|
largely simplified by this new script.
|
|
Work by L. Sindic.
|
|
|
|
C10. makemake has been modified so that CPP is used for all library
|
|
directories (while it was only used for fftnew until now).
|
|
|
|
__________________________________________________________________
|
|
|
|
D. Other changes
|
|
(or on-going developments, not yet finalized).
|
|
|
|
D1. Improvements to the Infos directory content (FAQ, Miscellaneous)
|
|
have been made by Mikami-san.
|
|
|
|
D2. New test J for parallelism : use of disk for GS and RF
|
|
|
|
D3. Parallelization of berry phase calculations. Should be tested.
|
|
By M Veithen.
|
|
|
|
D4. Output of cut3d for Open DX : given now in Angstrom.
|
|
From M Cote
|
|
|
|
D5. New makefile_macros for "stardust" HP machine, from AOganov
|
|
New makefile_macros for an Itanium2 machine, from Mikami-san
|
|
|
|
D6. PAW in progress. Numerous modifications, for speed. From MTorrent and FJollet.
|
|
As announced in v4.1, the PAW part of ABINIT is available for BETA TESTING,
|
|
although forces and stresses remain still to be implemented.
|
|
Two pseudopotentials are available in ~abinit/tests/Psps_for_tests, while
|
|
for other pseudos ... use the translator !
|
|
|
|
D7. Bug fix : iexit=1 from gstate, not being related to an abinit.exit
|
|
file. From Don Hamann.
|
|
|
|
D8. For OpenVMS, use of VMS version numbers in case a file already
|
|
exist. From JJansen.
|
|
|
|
D9. New input variables : boxcutmin , optforces
|
|
|
|
D10. The Fermi level has been generalized to the case of insulators :
|
|
the so-called "HOMO" (highest occupied molecular orbital) energy
|
|
is now delivered, in case of an insulator (occopt==0,1 or 2).
|
|
|
|
D11. The average exchange-correlation potential is now printed
|
|
in the main output file. Because the averages of the local potential and Hartree
|
|
potential are set to zero (they are actually undefined), this is also
|
|
the average of the local part of the Hamiltonian.
|
|
|
|
D12. Work on delocalised coordinates and on electron-phonon interaction
|
|
has started. Some routines are included in v4.3, but debugging
|
|
is going on (M. Verstraete).
|
|
|
|
D13. FFT parallelism is going on. Work by ARoy and XG.
|
|
|
|
D14. In spin-polarized case, cut3d can deal now directly with the total density,
|
|
not only the spin up, spin down or magnetization densities.
|
|
|
|
D15. There is now a manual for the conducti utility : conducti_manual.tex
|
|
(from V. Recoules).
|
|
|
|
D16. Bug fixes, small modifications, etc ... by F. Tournus, M. Lee, Nishida-san,
|
|
Mikami-san, M. Merli, J.-M. Beuken, D. Hamann, Hasegawa-san, F. Bruneval,
|
|
M. Verstraete, A. Oganov, M. Torrent, A. Roy, M. Veithen, Y. Pouillon,
|
|
J. Junquera, V. Recoules
|
|
|
|
</pre>
|