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3 <title>Release notes</title>
7 <h5>Copyright (C) 2010-2018 ABINIT group (XG)
8 <br> This file is distributed under the terms of the GNU General Public License, see
9 ~abinit/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
10 http://www.gnu.org/copyleft/gpl.txt </a>.
11 <br> For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
15 Many thanks to the contributors to the ABINIT project
16 September 2010 and February 2011. These release notes
17 are relative to improvements of ABINITv6.6 with respect to v6.4.
19 The list of contributors includes :
20 D. Adams, B. Amadon, A. Berger, J.-M. Beuken, F. Bottin,
21 P. Boulanger, F. Bruneval, D. Caliste, M. Delaveau, C. Espejo, Don Fanucci,
22 G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada, N. Holzwarth, A. Jacques, F. Jollet, S. Le Roux,
23 A. Lherbier, M. Mancini, T. Nishimatsu, M. Oliveira, S. Ponce, Y. Pouillon,
24 P.-Y. Prodhomme, M. Rampp, T. Rangel,
25 G.-M. Rignanese, AH Romero, M. Stankovski, M. Torrent, M. Verstraete, D. Waroquiers,
26 Z. Zanolli, J. Zwanziger .
28 It is worth to read carefully
29 all the modifications that are mentioned in the present file,
30 and examine the links to help files or test cases ...
31 This might take some time ...
32 (Please note the WARNINGS !)
38 Version 6.6, released on February 7, 2011.
40 Changes with respect to version 6.4 :
42 A. WARNINGS.
43 B. Most noticeable achievements (for users)
44 C. Changes in the package, for developers
45 D. Other changes (or on-going developments, not finalized)
49 A. WARNINGS AND IMPORTANT REMARKS
51 A.1 The user interface of the build system has changed.
52 The plugins are currently being replaced by a mechanism of
53 connectors / fallbacks. As a consequence, a few options of the
54 configure script have changed:
55 - a new --with-dft-flavor option allows for the detection and
56 possible build of AtomPAW, BigDFT, LibXC, and Wannier90;
57 - a new --with-trio-flavor option allows for the detection and
58 possible build of ETSF_IO, FoX, and NetCDF;
59 - the --enable-* options related to the above plugins have been
60 removed, but their --with-* options have been kept;
61 - the --enable-all-plugins has been removed, and its former
62 outcome can be reproduced by using both:
65 or by setting these two options to "none" to disable all
67 Please have a look at ~abinit/doc/build/config-template.ac for
68 complete details. The output of configure contains as well useful
69 information about changed options at its beginning.
70 In order to facilitate the transition, you'll find the
71 extras/build/upgrade-build-config script. Call it using -h or --help
72 for documentation.
76 B. Most noticeable achievements
78 B.1 The PAW atomic dataset generator ATOMPAW, from Natalie Holzwarth and coworkers,
79 has been adapted as a plugin for ABINIT. The interface with ABINIT is tested
80 automatically, thanks to tests in tests/atompaw.
81 ATOMPAW compiles correctly on all the standard testing platforms of ABINIT,
82 so that it is considered as being part of the
83 standard reference configuration of the ABINIT package.
84 The executable is generated in plugins/atompaw .
85 Also, the ability to use libxc with atompaw is present, and the pseudopotentials that have
86 been generated can be used without mentioning the ixc value (that is passed to
87 ABINIT transparently for the user).
88 Tests are tests/atompaw #01 and #02 (generation of the PAW dataset by PAW then use by ABINIT),
89 and tests/libxc #10 (use of a PAW dataset for PBEsol).
90 Plugin set-up and interfacing with ABINIT
91 done by Yann Pouillon, Jean-Michel Beuken, Marc Torrent, Joe Zwanziger and XG, in collaboration
92 with N. Holzwarth.
93 ATOMPAW from Natalie Holzwarth and Alan Tackett.
95 B.2 Two new tutorials are available :
96 - lesson_detu.html, for the determination of the U and J values from the method by Coccochioni and de Gironcoli
97 (see the release_notes of v6.4, section B.4, for the announcement of the related input variables and automatic tests).
98 - lesson_paw3.html, for the testing of Atomic dataset, compared to the ELK code.
99 Work by D. Adams and B. Amadon (for the U+J tutorial), and M. Stankovski for the PAW3 tutorial.
101 B.3 The usage of MPIIO can be now considered in production for the FFT/Band parallelism of ABINIT.
102 Automatic tests in tests/mpiio have been shown to work on all platforms of the ABINIT test farm,
103 except with the pathscale compiler, and under Windows.
104 Build system tuning, and then testing by Y. Pouillon, Jean-Michel Beuken, M. Giantomassi, XG.
105 Initial MPIIO implementation by M. Boulet, F. Bottin and G. Zerah, improved by M. Delaveau and M. Torrent.
107 B.4 The plasmon-pole models 2-3-4 can now be used in GW+PAW.
108 By M. Giantomassi
112 C. Changes for the developers
114 C.1 Max and littlebuda are two new slaves for the test farm :
115 - max tests the parallelism up to 10 procs using Myrinet;
116 - littlebuda tests the compilation and links with GPU turned on. No tests activated yet, though.
117 By J.-M. Beuken, Y. Pouillon, X. Gonze
119 C.2 Build systems tests have been set-up . They are activated on the "inca" slave.
120 By Y. Pouillon.
124 D. Other changes
125 (or on-going developments, not yet finalized).
128 D.1 The two-phonon DOS sum and difference spectra can now be computed.
129 See test v2#15.
130 By A. Romero.
132 D.2 Analysis of GW wavefunctions with cut3d now possible
133 By F. Bruneval
135 D.3 The capability to split the generation of dielectric matrices for the contour deformation GW technique
136 in different bunches of frequencies has been implemented, allowing a much better flexibility.
137 Then they can be merged using mrgscr .
138 Related input variable : freqremin.
139 Work by M. Stankovski and M. Giantomassi.
141 D.4 The input variable esmear has been defined, to be used for the computation of electron lifetimes.
142 Test v6#60.
143 By P. Boulanger.
145 D.5 Capability to output the total PAW density on the fine grid has been improved (parallelism).
146 By M. Stankovski and J. Zwanziger.
148 D.6 Libxc 1.0 is now used.
149 Upgrade for ABINIT was done by Y. Pouillon
151 D.7 ANADDB uses now much less memory for computation of the temperature dependence of the electronic structure.
152 By S. Ponce
154 D.8 On-going big restructuration of the routines involved in the change
155 of the atomic coordinates and cell parameters (called by gstate.F90, linke brdmin.F90), also coupled with on-going
156 changes to accomodate the images (above gstate.F90).
157 Defines the use of NETCDF files, also ETSF-IO , for the restarts.
158 See section C.3 of v6.4 release notes.
159 By G.A. Franco .
161 D.9 On-going large improvement of the parallelism for GW, including MPIIO,
162 also based on the standard _WFK files,
163 by M. Giantomassi, with testing done at the Barcelona Supercomputing Center by G. Huhs (formerly A. Soba),
164 and M. Stankovski, D. Waroquiers, G.-M. Rignanese and XG.
166 D.10 The use of Density Functional Perturbation Theory with PAW
167 (phonons and electric field) is in progress,
168 See section D.2 of v6.4 release notes.
169 by M. Torrent, F. Jollet and J. Zwanziger.
171 D.11 The use of an extrapolation scheme to decrease the number of k-points needed for Berry phase
172 calculations, finite electric fields and Raman intensity is in progress.
173 Test v6#20 . Input variable berrystep.
174 By S. Le Roux.
176 D.12 Work in progress concerning the EET method for GW calculations.
177 By A. Berger.
179 D.13 GW numerous small improvements. Also, working on the intraband contrib.
180 By M. Giantomassi
182 D.14 The use of LDA+Dynamical Mean Field Theory is in progress.
183 (see D.6 of the 6.4 release notes)
184 Test v6#51.
185 A new input variable "dmft_dc" has been introduced.
186 By B. Amadon
188 D.15 Work in progress for the implementation of the Path Integral Molecular Dynamics algorithm for the
189 ionic degrees of freedom, combined with DFT for the electronic degrees of freedom.
190 Input variable pitransform
191 Allowed by imgmov=9 (Langevin dynamics), imgmov=13 (chain of thermostats).
192 Test (fake at present) : Tv6#26
193 (see D.7 of the 6.4 release notes)
194 No merge with the trunk at present.
195 By G. Geneste and X. Gonze.
197 D.16 On-going effort to provide vdW functionals for ABINIT.
198 Silvestrelli approach is working.
199 See input variables vdw_xc (=10 for Silvestrelli approach), vdw_nwan and vdw_supercell .
200 Also, the XC functional C09 (ixc 24), for use with the Silvestrelli approach, has been coded.
201 Available in v6#12, 13.
202 Also, a new directory to test vdwxc has been created. At present Tvdwxc#10 is working.
203 (see D.7 of the 6.4 release notes)
204 Work by C. Espejo, Y. Pouillon, AH. Romero and X. Gonze.
206 D.17 On going effort to have all mGGA from Libxc available.
207 By M. Oliveira, A. Lherbier and X. Gonze.
209 D.18 Work in progress : addition of Zeeman field (non-collinear), using the zeemanfield
210 input variable. The documentation of the latter is still incomplete.
211 A fake test has been set up v6#17.
212 (see D.11 of the 6.4 release notes)
213 By K. Delaney and E. Bousquet.
215 D.19 A slave for the production of .exe for Windows is nearly operational.
216 The tests of the FFTW3 library are in progress.
218 D.20 A genetic algorithm to find new structures is under development.
219 (see D.13 of the 6.4 release notes)
220 By AH. Romero and X. Gonze
222 D.21 New input variables for the file handling (restart) in the BSE case have been defined :
223 getbsreso, getbscoup, gethaydock, irdbscoup, irdbsreso, irdhaydock .
224 Other improvements for BSE : BSE+Spin, use of model dielectric functions,
225 DOS calculations with Haydock. CG algo for resonant BSE calculations.
226 MPI-IO+scalapack capabilities.
227 Generalized eigenvalue problem for BSE with coupling (more stable, can use Scalapack)
228 By M. Giantomassi.
230 D.22 New input variables, undocumented : use_slk. Likely from F. Bottin. Related to scalapack.
232 D.23 On-going work on the link of the XC kernels from libxc to ABINIT.
233 By F. Liu, L. He and G.-M. Rignanese .
235 D.24 Work on SCPhonons going on.
236 By M. Verstraete
238 D.25 Numerous miscellaneous bug fixes (to the sources, as well as to the build system, including the plug-ins),
239 and improvements of documentation by
240 B. Amadon, A. Berger, J.-M. Beuken, D. Caliste, Don Fanucci,
241 G.A. Franco, M. Giantomassi, X. Gonze, I. Hamada, A. Jacques, F. Jollet, S. Le Roux,
242 A. Lherbier, M. Mancini, T. Nishimatsu, S. Ponce, Y. Pouillon, P.-Y. Prodhomme, M. Rampp, T. Rangel,
243 G.-M. Rignanese, M. Torrent, M. Stankovski, M. Verstraete, Z. Zanolli, J. Zwanziger .