Line data Source code
1 : !!****m* ABINIT/m_out_acknowl
2 : !! NAME
3 : !! m_out_acknowl
4 : !!
5 : !! FUNCTION
6 : !! Echo acknowledgments for the ABINIT code.
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2008-2026 ABINIT group (XG)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.txt .
13 : !!
14 : !! SOURCE
15 :
16 : #if defined HAVE_CONFIG_H
17 : #include "config.h"
18 : #endif
19 :
20 : #include "abi_common.h"
21 :
22 : module m_out_acknowl
23 :
24 : use defs_basis
25 : use m_abicore
26 : use m_dtset
27 :
28 : use m_fstrings, only : prep_char
29 : use defs_datatypes, only : pspheader_type
30 :
31 : implicit none
32 :
33 : private
34 : !!***
35 :
36 : public :: out_acknowl
37 : !!***
38 :
39 : contains
40 : !!***
41 :
42 : !!****f* m_out_acknowl/out_acknowl
43 : !! NAME
44 : !! out_acknowl
45 : !!
46 : !! FUNCTION
47 : !! Echo acknowledgments for the ABINIT code.
48 : !!
49 : !! INPUTS
50 : !! iout=unit number for echoed output
51 : !! dtsets(0:ndtset_alloc)=<type datafiles_type>contains all input variables
52 : !! ndtset_alloc=number of datasets, corrected for allocation of at least
53 : !! one data set. Use for most dimensioned arrays.
54 : !! npsp=number of pseudopotentials
55 : !! pspheads(npsp)=<type pspheader_type>=all the important information from the
56 : !! pseudopotential file headers, as well as the psp file names
57 : !!
58 : !! OUTPUT
59 : !! Only writing
60 : !!
61 : !! SOURCE
62 :
63 1113 : subroutine out_acknowl(dtsets,iout,ndtset_alloc,npsp,pspheads)
64 :
65 : !Arguments ------------------------------------
66 : !scalars
67 : integer,intent(in) :: iout,npsp,ndtset_alloc
68 : type(pspheader_type),intent(in) :: pspheads(npsp)
69 : !arrays
70 : type(dataset_type),intent(in) :: dtsets(0:ndtset_alloc)
71 :
72 : !Local variables-------------------------------
73 : integer :: idtset,iprior,iref,ncited,nrefs,ipsp,print_optional
74 1113 : integer, allocatable :: cite(:),priority(:)
75 1113 : character(len=750), allocatable :: ref(:)
76 1113 : character(len=650), allocatable :: comment(:)
77 : character(len=650+750) :: string
78 :
79 : ! *************************************************************************
80 :
81 : !Allocate and initialize, for each possible reference, the flag for citation,
82 : !the priority of the citation, the reference, and the comment.
83 1113 : nrefs=50
84 1113 : ABI_MALLOC(cite,(nrefs))
85 1113 : ABI_MALLOC(ref,(nrefs))
86 1113 : ABI_MALLOC(comment,(nrefs))
87 :
88 : !Array to specify the priority
89 1113 : ABI_MALLOC(priority,(nrefs))
90 : !The highest is the best.
91 : !0 means: cite if there are less than seven papers total, otherwise forget, and any case, mention that it is optional.
92 : !1-19 means specific papers, that must be cited. However, they might not appear in the top list of papers.
93 : !20 means papers that should appear in the top list (usually, the most specific papers).
94 :
95 56763 : ref(:)=' '
96 56763 : comment(:)=' '
97 56763 : cite(:)=0
98 56763 : priority(:)=0
99 :
100 : ! === Generic papers ===
101 :
102 : ref(1)=' Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials.'//ch10//&
103 : ' J. Chem. Phys. 163, 164126 (2025).'//ch10//&
104 : ' M.J. Verstraete, J. Abreu, G. Allemand, B. Amadon, G. Antonius,'//ch10//&
105 : ' M. Azizi, L. Baguet, C. Barat, L. Bastogne, R. Bejaud, J.-M. Beuken,'//ch10//&
106 : ' J. Bieder, A. Blanchet, F. Bottin, J. Bouchet, J. Bouquiaux, E. Bousquet,'//ch10//&
107 1113 : ' J. Boust, F. Brieuc, V. Brousseau-Couture, N. Brouwer, F. Bruneval,'//ch10
108 : ref(1)=trim(ref(1))//&
109 : ' A. Castellano, E. Castiel, J.-B. Charraud, J. Clerouin, M. Cote, C. Duval,'//ch10//&
110 : ' A. Gallo, F. Gendron, G. Geneste, Ph. Ghosez, M. Giantomassi, O. Gingras,'//ch10//&
111 : ' F. Gomez-Ortiz, X. Gonze, F. Goudreault, A. Gruneis, R. Gupta, B. Guster,'//ch10//&
112 : ' D.R. Hamann, Xu He, O. Hellman, N. Holzwarth, F. Jollet, P. Kestener,'//ch10//&
113 1113 : ' I.-M. Lygatsika, O. Nadeau, L. MacEnulty, E. Marazzi, M. Mignolet,'//ch10
114 : ref(1)=trim(ref(1))//&
115 : " D.D. O'Regan, R. Outerovitch, Ch. Paillard, G. Petretto, S. Ponce,"//ch10//&
116 : ' F. Ricci, G.-M. Rignanese, M. Rodriguez-Mayorga, A.H. Romero, S. Rostami,'//ch10//&
117 : ' M. Royo, M. Sarraute, A. Sasani, F. Soubiran, M. Stengel, Ch. Tantardini,'//ch10//&
118 : ' M. Torrent, V. Trinquet, V. Vasilchencko, D. Waroquiers, A. Zabalo,'//ch10//&
119 1113 : ' A. Zadoks, Huazhang Zhang, J.W. Zwanziger.'
120 : comment(1)=' Comment: the sixth generic paper describing the ABINIT project.'//ch10//&
121 : ' Note that a version of this paper, that is not formatted for J. Chem. Phys. '//ch10//&
122 : ' is available at'//ch10//&
123 : ' https://github.com/abinit/abinit_assets/tree/main/abinit_package/papers/ABINIT25.pdf .'//ch10//&
124 : ' The licence allows the authors to put it on the Web.'//ch10//&
125 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#verstraete2025'
126 1113 : priority(1)=3
127 :
128 : ref(2)=' The Abinit project: Impact, environment and recent developments.'//ch10//&
129 : ' Computer Phys. Comm. 248, 107042 (2020).'//ch10//&
130 : ' X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,'//ch10//&
131 : ' J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,'//ch10//&
132 : ' G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,'//ch10//&
133 1113 : ' J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,'//ch10
134 : ref(2)=trim(ref(2))//&
135 : ' D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,'//ch10//&
136 : ' W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,'//ch10//&
137 : ' H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,'//ch10//&
138 : ' S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,'//ch10//&
139 1113 : ' M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanziger.'
140 : comment(2)=' Comment: the fifth generic paper describing the ABINIT project.'//ch10//&
141 : ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//&
142 : ' is available at'//ch10//&
143 : ' https://github.com/abinit/abinit_assets/tree/main/abinit_package/papers/ABINIT20.pdf .'//ch10//&
144 : ' The licence allows the authors to put it on the Web.'//ch10//&
145 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020'
146 1113 : priority(2)=2
147 :
148 : ref(3)=' ABINIT: Overview, and focus on selected capabilities'//ch10//&
149 : ' J. Chem. Phys. 152, 124102 (2020).'//ch10//&
150 : ' A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,'//ch10//&
151 : ' J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,'//ch10//&
152 : ' G.Brunin, D.Caliste, M.Cote,'//ch10//&
153 1113 : ' J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,'//ch10
154 : ref(3)=trim(ref(2))//&
155 : ' D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,'//ch10//&
156 : ' A.Martin, '//ch10//&
157 : ' H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,'//ch10//&
158 : ' S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,'//ch10//&
159 1113 : ' M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.'
160 : comment(3)=' Comment: a global overview of ABINIT, with focus on selected capabilities .'//ch10//&
161 : ' Note that a version of this paper, that is not formatted for J. Chem. Phys. '//ch10//&
162 : ' is available at'//ch10//&
163 : ' https://github.com/abinit/abinit_assets/tree/main/abinit_package/papers/ABINIT20_JPC.pdf .'//ch10//&
164 : ' The licence allows the authors to put it on the Web.'//ch10//&
165 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020'
166 1113 : priority(3)=2
167 :
168 :
169 : ref(4)=' Recent developments in the ABINIT software package.'//ch10//&
170 : ' Computer Phys. Comm. 205, 106 (2016).'//ch10//&
171 : ' X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,'//ch10//&
172 : ' C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval'//ch10//&
173 : ' D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,'//ch10//&
174 : ' B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,'//ch10//&
175 : ' Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,'//ch10//&
176 1113 : ' A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,'//ch10
177 : ref(4)=trim(ref(4))//&
178 : ' M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,'//ch10//&
179 : ' A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,'//ch10//&
180 : ' M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,'//ch10//&
181 1113 : ' B.Xu, A.Zhou, J.W.Zwanziger.'
182 : comment(4)=' Comment: the fourth generic paper describing the ABINIT project.'//ch10//&
183 : ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//&
184 : ' is available at'//ch10//&
185 : ' https://github.com/abinit/abinit_assets/tree/main/abinit_package/papers/ABINIT16.pdf .'//ch10//&
186 : ' The licence allows the authors to put it on the Web.'//ch10//&
187 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016'
188 1113 : priority(4)=1
189 :
190 : ref(5)=' ABINIT: First-principles approach of materials and nanosystem properties.'//ch10//&
191 : ' Computer Phys. Comm. 180, 2582-2615 (2009).'//ch10//&
192 : ' X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,'//ch10//&
193 : ' D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi'//ch10//&
194 : ' S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,'//ch10//&
195 : ' M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,'//ch10//&
196 1113 : ' M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger'
197 : comment(5)=' Comment: the third generic paper describing the ABINIT project.'//ch10//&
198 : ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//&
199 : ' is available at'//ch10//&
200 : ' https://github.com/abinit/abinit_assets/tree/main/abinit_package/papers/ABINIT_CPC_v10.pdf .'//ch10//&
201 : ' The licence allows the authors to put it on the Web.'//ch10//&
202 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009'
203 1113 : priority(5)=0
204 :
205 : ref(6)=' A brief introduction to the ABINIT software package.'//ch10//&
206 : ' Z. Kristallogr. 220, 558-562 (2005).'//ch10//&
207 : ' X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,'//ch10//&
208 : ' M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,'//ch10//&
209 1113 : ' L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.'
210 : comment(6)=' Comment: the second generic paper describing the ABINIT project. Note that this paper'//ch10//&
211 : ' should be cited especially if you are using the GW part of ABINIT, as several authors'//ch10//&
212 : ' of this part are not in the list of authors of the first or third paper.'//ch10//&
213 : ' The .pdf of the latter paper is available at'//ch10//&
214 : ' https://github.com/abinit/abinit_assets/tree/main/abinit_package/papers/zfk_0505-06_558-562.pdf.'//ch10//&
215 : ' Note that it should not redistributed (Copyright by Oldenburg Wissenschaftverlag,'//ch10//&
216 : ' the licence allows the authors to put it on the Web).'//ch10//&
217 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2005'
218 1113 : priority(6)=0
219 :
220 : ref(7)=' First-principles computation of material properties: the ABINIT software project. '//ch10//&
221 : ' X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,'//ch10//&
222 : ' M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.'//ch10//&
223 1113 : ' Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7'
224 : comment(7)=' Comment: the original paper describing the ABINIT project.'//ch10//&
225 1113 : ' DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2002'
226 1113 : priority(7)=0
227 :
228 : ! === Specialized papers ===
229 :
230 : ref(10)=' Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors'//ch10//&
231 : ' from first principles density functional theory.'//ch10//&
232 1113 : ' M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).'
233 : comment(10)=' Comment: to be cited for non-linear response calculations, with optdriver=5.'//ch10//&
234 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005'
235 1113 : priority(10)=20
236 :
237 : ref(11)=' Effect of self-consistency on quasiparticles in solids'//ch10//&
238 1113 : ' F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).'
239 : comment(11)=' Comment: in case gwcalctyp >= 10.'//ch10//&
240 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006'
241 1113 : priority(11)=18
242 :
243 : ref(12)=' Accurate GW self-energies in a plane-wave basis using only a few empty states:'//ch10//&
244 1113 : ' towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).'
245 : comment(12)=' Comment: to be cited for non-vanishing gwcomp. Strong suggestion to cite this paper in your publications.'//ch10//&
246 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2008'
247 1113 : priority(12)=20
248 :
249 : ref(13)=' Large scale ab initio calculations based on three levels of parallelization'//ch10//&
250 1113 : ' F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).'
251 : comment(13)=' Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).'//ch10//&
252 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
253 : ' This paper is also available at http://www.arxiv.org/abs/0707.3405'//ch10//&
254 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008'
255 1113 : priority(13)=10
256 :
257 : ref(14)=' Implementation of the Projector Augmented-Wave Method in the ABINIT code.'//ch10//&
258 1113 : ' M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).'
259 : comment(14)=' Comment: PAW calculations. Strong suggestion to cite this paper.'//ch10//&
260 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008'
261 1113 : priority(14)=15
262 :
263 : ref(15)=' Gamma and beta cerium: DFT+U calculations of ground-state parameters.'//ch10//&
264 1113 : ' B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).'
265 : comment(15)=' Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.'//ch10//&
266 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a'
267 1113 : priority(15)=18
268 :
269 : ref(16)=' Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method'//ch10//&
270 1113 : ' P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).'
271 : comment(16)=' Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.'//ch10//&
272 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008'
273 1113 : priority(16)=10
274 :
275 : ref(17)=' Specification of an extensible and portable file format for electronic structure and crystallographic data'//ch10//&
276 : ' X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,'//ch10//&
277 1113 : ' Comput. Material Science 43, 1056 (2008).'
278 : comment(17)=' Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.'//ch10//&
279 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008'
280 1113 : priority(17)=20
281 :
282 : ref(18)=' Daubechies wavelets as a basis set for density functional pseudopotential calculations.'//ch10//&
283 : ' L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand,'// &
284 : ' D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,'//ch10//&
285 1113 : ' J. Chem. Phys. 129, 014109 (2008).'
286 : comment(18)=' Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.'//ch10//&
287 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008'
288 1113 : priority(18)=5
289 :
290 : ref(19)=' Calculations of the transport properties within the PAW formalism.'//ch10//&
291 : ' S. Mazevet, M. Torrent, V. Recoules, F. Jollet,'// &
292 1113 : ' High Energy Density Physics, 6, 84-88 (2010).'
293 : comment(19)=' Comment: to be cited in case output for transport properties calculation within PAW is used,'//ch10//&
294 : ' i.e. prtnabla>0 and usepaw=1.'//ch10//&
295 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008'
296 1113 : priority(19)=20
297 :
298 : ref(20)=' Plane-wave based electronic structure calculations for correlated materials.'//ch10//&
299 : ' using dynamical mean-field theory and projected local orbitals,'//ch10// &
300 : ' B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,'//ch10// &
301 1113 : ' Phys. Rev. B 77, 205112 (2008).'
302 : comment(20)=' Comment: to be cited in case the computation of overlap operator'// &
303 : ' for Wannier90 interface within PAW is used,'//ch10//&
304 : ' i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions'//ch10//&
305 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008'
306 1113 : priority(20)=19
307 :
308 : ref(21)=' First-principles calculation of electric field gradients in metals, semiconductors, and insulators.'//ch10//&
309 : ' J.W. Zwanziger, M. Torrent,'// &
310 1113 : ' Applied Magnetic Resonance 33, 447-456 (2008).'
311 : comment(21)=&
312 : ' Comment: to be cited in case the computation of electric field gradient is used, i.e. nucefg>0 and usepaw=1.'//ch10//&
313 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2008'
314 1113 : priority(21)=20
315 :
316 : ref(22)=' Computation of Moessbauer isomer shifts from first principles.'//ch10//&
317 : ' J.W. Zwanziger, '// &
318 1113 : ' J. Phys. Conden. Matt. 21, 15024-15036 (2009).'
319 : comment(22)=' Comment: to be cited in case the computation of Fermi contact'// &
320 : ' interactions for isomer shifts, i.e. nucfc=1 and usepaw=1.'//ch10//&
321 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2009'
322 1113 : priority(22)=20
323 :
324 : ref(23)=' Projector augmented-wave approach to density-functional perturbation theory.'//ch10//&
325 : ' C. Audouze, F. Jollet, M. Torrent and X. Gonze,'// &
326 : ' Phys. Rev. B 73, 235101 (2006).'//ch10// &
327 : ' Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms'//ch10//&
328 : ' at the density-functional perturbation theory level.'//ch10//&
329 : ' C. Audouze, F. Jollet, M. Torrent and X. Gonze,'// &
330 1113 : ' Phys. Rev. B 78, 035105 (2008).'
331 : comment(23)=' Comment: to be cited in case the computation of response function'// &
332 : ' with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.'//ch10// &
333 : ' Strong suggestion to cite these papers.'//ch10//&
334 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,'//ch10//&
335 1113 : ' and https://docs.abinit.org/theory/bibliography/#audouze2008'
336 1113 : priority(23)=16
337 :
338 : ref(24)=' Libxc: A library of exchange and correlation functionals for density functional theory.'//ch10//&
339 : ' M.A.L. Marques, M.J.T. Oliveira, T. Burnus,'// &
340 1113 : ' Computer Physics Communications 183, 2227 (2012).'
341 : comment(24)=' Comment: to be cited when LibXC is used (negative value of ixc)'//ch10// &
342 : ' Strong suggestion to cite this paper.'//ch10//&
343 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012'
344 1113 : priority(24)=12
345 :
346 : ref(25)=' A self-consistent DFT + DMFT scheme in the projector augmented wave method: '//ch10//&
347 : ' applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,'//ch10//&
348 : ' B. Amadon,'// &
349 1113 : ' J. Phys.: Condens. Matter 24 075604 (2012).'
350 : comment(25)=' Comment : Describes the self-consistent implementation of DFT+DMFT in PAW'//ch10//&
351 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012'
352 1113 : priority(25)=20
353 :
354 : ref(26)=' Screened Coulomb interaction calculations: cRPA implementation and applications '//ch10//&
355 : ' to dynamical screening and self-consistency in uranium dioxide and cerium'//ch10// &
356 : ' B. Amadon, T. Applencourt and F. Bruneval '// &
357 1113 : ' Phys. Rev. B 89, 125110 (2014).'
358 : comment(26)=' Comment: Describes the cRPA implementation of the screened Coulomb interaction in PAW'//ch10//&
359 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2014'
360 1113 : priority(26)=20
361 :
362 : ref(27)= ' Optimized norm-conserving Vanderbilt pseudopotentials.'//ch10//&
363 1113 : ' D.R. Hamann, Phys. Rev. B 88, 085117 (2013).'
364 : comment(27)=' Comment: Some pseudopotential generated using the ONCVPSP code were used.'//ch10//&
365 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013'
366 1113 : priority(27)=3
367 :
368 : ref(28)= ' Two-component density functional theory within the projector augmented-wave approach:'//ch10//&
369 : ' Accurate and self-consistent computations of positron lifetimes and momentum distributions'//ch10//&
370 1113 : ' J. Wiktor, G. Jomard and M. Torrent, Phys. Rev. B 92, 125113 (2015).'
371 : comment(28)=' Comment: to be cited in case the computation of electron-positron'// &
372 : ' annihilation properties within the 2-component DFT, i.e. positron/=0.'//ch10// &
373 : ' Strong suggestion to cite this paper.'//ch10//&
374 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#wiktor2015'
375 1113 : priority(28)=20
376 :
377 : ref(29)= ' Parallel eigensolvers in plane-wave Density Functional Theory'//ch10//&
378 1113 : ' A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).'
379 : comment(29)=' Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).'//ch10//&
380 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
381 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015'
382 1113 : priority(29)=16
383 :
384 : ref(30)= ' Interatomic force constants including the DFT-D dispersion contribution'//ch10//&
385 1113 : ' B. Van Troeye, M. Torrent, and X. Gonze. Phys. Rev. B93, 144304 (2016)'
386 : comment(30)=' Comment: in case one of the Van der Waals DFT-D functionals are used with DFPT (dynamical matrices).'//ch10//&
387 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
388 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#vantroeye2016'
389 1113 : priority(30)=20
390 :
391 : ref(31)= ' Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra'//ch10//&
392 1113 : ' Y. Gillet, M. Giantomassi, and X. Gonze. Computer Physics Communications 203, 83 (2016)'
393 : comment(31)=' Comment: in case an interpolation technique is combined with Haydock recursion.'//ch10//&
394 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
395 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gillet2016'
396 1113 : priority(31)=20
397 :
398 : ref(32)= ' Precise effective masses from density functional perturbation theory'//ch10//&
399 1113 : ' J. Laflamme Janssen, Y. Gillet, S. Ponce, A. Martin, M. Torrent, and X. Gonze. Phys. Rev. B 93, 205147 (2016)'
400 : comment(32)=' Comment: in case the DFPT prediction of effective masses is used.'//ch10//&
401 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
402 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2016'
403 1113 : priority(32)=20
404 :
405 : ref(33)= ' Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations'//ch10//&
406 1113 : ' J. Laflamme Janssen, B. Rousseau and M. Cote. Phys. Rev. B 91, 125120 (2015)'
407 : comment(33)=' Comment: in case the Lanczos-Sternheimer approach to GW is used.'//ch10//&
408 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
409 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2015'
410 1113 : priority(33)=20
411 :
412 : ref(34)= ' Verification of first-principles codes: Comparison of total energies, phonon frequencies,'//ch10//&
413 : ' electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo'//ch10//&
414 : ' S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze.'//&
415 1113 : ' Computational Material Science 83, 341 (2014)'
416 : comment(34)=&
417 : ' Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).'//ch10//&
418 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
419 1113 : ' DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014'
420 1113 : priority(34)=20
421 :
422 : ref(35)= ' Temperature dependence of the electronic structure of semiconductors and insulators '//ch10//&
423 1113 : ' S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)'
424 : comment(35)=&
425 : ' Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).'//ch10//&
426 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
427 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015'
428 1113 : priority(35)=20
429 :
430 : ref(36)= ' Accurate band gaps of extended systems via efficient vertex corrections in GW '//ch10//&
431 1113 : ' Wei Chen and A. Pasquarello. Phys. Rev. B 92, 041115 (2015)'
432 : comment(36)=' Comment: in case the bootstrap kernel (gwgamma -4) is used in GW calculations.'//ch10//&
433 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
434 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#chen2015'
435 1113 : priority(36)=20
436 :
437 : ref(37)= ' Projector augmented-wave formulation of response to strain and electric-field perturbation '//ch10//&
438 : ' within density functional perturbation theory '//ch10//&
439 1113 : ' A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)'
440 : comment(37)=' Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor '//ch10//&
441 : ' are computed within the Projector Augmented-Wave (PAW) approach. '//ch10//&
442 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
443 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019'
444 1113 : priority(37)=20
445 :
446 : ref(38)=' Towards a potential-based conjugate gradient algorithm for order-N self-consistent'//ch10//&
447 : ' total energy calculations.'//ch10//&
448 1113 : ' X. Gonze, Phys. Rev. B 54, 4383 (1996).'
449 : comment(38)=' Comment: The potential-based conjugate-gradient algorithm, used when iscf=5, is not published.'//ch10//&
450 : ' However, many elements of this algorithm have been explained in the paper above.'//ch10//&
451 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1996'
452 1113 : priority(38)=0
453 :
454 : ref(39)=' Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems, '//ch10//&
455 : ' using density-functional theory.'//ch10//&
456 1113 : ' M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).'
457 : comment(39)=' Comment: Some pseudopotential generated using the FHI code were used.'//ch10//&
458 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999'
459 1113 : priority(39)=3
460 :
461 : ref(40)=' First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity, '//ch10//&
462 1113 : ' M. Royo and M. Stengel, Phys. Rev. X 9, 021050 (2019).'
463 : comment(40)=' Comment : Flexoelectricity (see lw_flexo) or dynamical quadrupoles (see lw_qdrpl) have been computed.'//ch10//&
464 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#royo2019'
465 1113 : priority(40)=20
466 :
467 : ref(41)=' Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles, '//ch10//&
468 : ' G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete,'//ch10//&
469 1113 : ' X. Gonze, G.-M. Rignanese and G. Hautier, Phys. Rev. B 102, 094308 (2020).'
470 : comment(41)=' Comment : Phonon-limited electron mobility has been computed using eph_task=7.'//ch10//&
471 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brunin2020b'
472 1113 : priority(41)=20
473 :
474 : ref(42)=' Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap, '//ch10//&
475 : ' A. Miglio, V. Brousseau-Couture, E. Godbout, G. Antonius, Y.-H. Chan, S.G. Louie, M. Cote, M. Giantomassi'//ch10//&
476 1113 : ' and X. Gonze, npj Computational Materials 6, 167 (2020).'
477 : comment(42)=' Comment : Generalized Frohlich model calculations using eph_task=6.'//ch10//&
478 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#miglio2020'
479 1113 : priority(42)=20
480 :
481 : ref(43)=' Photoinduced Phase Transitions in Ferroelectrics, '//ch10//&
482 1113 : ' C. Paillard, E. Torun, L. Wirtz, J. Iniguez and L. Bellaiche, Phys. Rev. Lett. 123, 087601 (2019).'
483 : comment(43)=' Comment : Thermalized carriers eph_task=6.'//ch10//&
484 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#paillard2019'
485 1113 : priority(43)=20
486 :
487 : ref(44)= ' Calculation of optical properties with spin-orbit coupling for warm dense matter'//ch10//&
488 1113 : ' N. Brouwer and V. Recoules and N. Holzwarth and M. Torrent, Computer Phys. Comm. 266, 108029 (2021).'
489 : comment(44)=' Comment: Transport properties including spin-orbit coupling'//ch10//&
490 : ' within the PAW approach (prtnabla>0 and pawspnorb>0).'//ch10//&
491 : ' Strong suggestion to cite this paper in your publications.'//ch10//&
492 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brouwer2021'
493 1113 : priority(44)=20
494 :
495 : ref(45)=' Orbital magnetism and chemical shielding in the projector augmented-wave formalism.'//ch10//&
496 : ' J.W. Zwanziger, M. Torrent, and X. Gonze'// &
497 1113 : ' Phys. Rev. B 107, 165157 (2023).'
498 : comment(45)=&
499 : ' Comment: to be cited in case the computation of orbital magnetism is used, i.e. orbmag>0.'//ch10//&
500 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2023'
501 1113 : priority(45)=20
502 :
503 : ref(46)=' Facilities and practices for linear response Hubbard parameters U and J in Abinit.'//ch10//&
504 : " L. MacEnulty, M. Giantomassi, B. Amadon, G.-M. Rignanese and D.D. O'Regan"// &
505 1113 : ' Electron. Struct. 6 037003 (2024).'
506 : comment(46)=&
507 : " Comment: to be cited in case the Hubbard U or Hund's J are calculated using the lrUJ utility"//ch10//&
508 : ' or the renovated functionalities of UJdet, i.e., macro_uj>0.'//ch10//&
509 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#MacEnulty2024'
510 1113 : priority(46)=20
511 :
512 : ref(47)=' First-principles responses of solids to atomic displacements and homogeneous electric fields:,'//ch10//&
513 1113 : ' implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).'
514 : comment(47)=' Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.'//ch10//&
515 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997'
516 1113 : priority(47)=3
517 :
518 : ref(48)=' Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,'//ch10//&
519 : ' interatomic force constants from density-functional perturbation theory,'//ch10//&
520 1113 : ' X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).'
521 : comment(48)=' Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.'//ch10//&
522 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a'
523 1113 : priority(48)=3
524 :
525 : ref(49)=' Metric tensor formulation of strain in density-functional perturbation theory, '//ch10//&
526 1113 : ' D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).'
527 : comment(49)=' Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.'//ch10//&
528 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005'
529 1113 : priority(49)=18
530 :
531 : ref(50)=' Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory.'//ch10//&
532 1113 : ' M.F. Herbst and A. Levitt, Journal of Physics: Condensed Matter, 33(8) 085503 (2020).'
533 : comment(50)=' Comment: to be cited in case the LDOS-preconditioner is used (iprcel=202).'//ch10//&
534 1113 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#herbst2020'
535 1113 : priority(50)=20
536 :
537 : !---------------------------------------------------------------------------------------------
538 : !Determine the papers to be cited
539 :
540 : !Generic papers, not subject to conditions for citations
541 8904 : cite(1:7)=1
542 :
543 : !Go through the datasets
544 5509 : do idtset=1,ndtset_alloc
545 :
546 : ! If optdriver==5, cite Veithen2005
547 4396 : if(dtsets(idtset)%optdriver==5)cite(10)=1
548 :
549 : ! If gwcalctyp>=10, cite Bruneval2006
550 4396 : if(dtsets(idtset)%gwcalctyp>=10)cite(11)=1
551 :
552 : ! If gwcomp/=0, cite Bruneval2008
553 4396 : if(dtsets(idtset)%gwcomp/=0)cite(12)=1
554 :
555 : ! If paral_kgb/=0 and LOBPCG, cite Bottin2008
556 4396 : if(dtsets(idtset)%paral_kgb/=0.and. &
557 113 : & (dtsets(idtset)%wfoptalg==4.or.dtsets(idtset)%wfoptalg==14.or.dtsets(idtset)%wfoptalg==114))cite(13)=1
558 :
559 : ! If usepaw/=0, cite Torrent2008
560 4396 : if(dtsets(idtset)%usepaw/=0)cite(14)=1
561 :
562 : ! If usepawu/=0, cite Amadon2008
563 4396 : if(dtsets(idtset)%usepawu/=0.and.dtsets(idtset)%usedmft==0) cite(15)=1
564 :
565 : ! If 21 <= iprcel <= 169, cite Anglade2008
566 4396 : if(dtsets(idtset)%iprcel>=21.and.dtsets(idtset)%iprcel<=169)cite(16)=1
567 :
568 : ! If iprcel=202, cite Herbst2020
569 4396 : if(dtsets(idtset)%iprcel==202)cite(50)=1
570 :
571 : ! If iomode==IO_MODE_ETSF, cite Gonze2008
572 4396 : if(dtsets(idtset)%iomode==IO_MODE_ETSF)cite(17)=1
573 :
574 : ! If usewvl/=0, cite Genovese2008
575 4396 : if(dtsets(idtset)%usewvl/=0)cite(18)=1
576 :
577 : ! If prtnabla/=0, cite Mazevet2010
578 4396 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtnabla>0)cite(19)=1
579 :
580 : ! If prtwant==2, cite Amadon2008
581 4396 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtwant==2)cite(20)=1
582 :
583 : ! If usedmft/=0, cite Amadon2008a
584 4396 : if(dtsets(idtset)%usedmft/=0)cite(20)=1
585 :
586 : ! If nucefg/=0, cite Zwanziger2008
587 4396 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%nucefg>0)cite(21)=1
588 :
589 : ! If nucfc/=0, cite Zwanziger2009
590 4396 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%nucfc>0)cite(22)=1
591 :
592 : ! If optdriver==1 and usepaw==1, cite Audouze2006 and Audouze2008
593 4396 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%optdriver==1)cite(23)=1
594 :
595 : ! If ixc<0, cite Marques2012
596 4396 : if(dtsets(idtset)%ixc<0 .or. dtsets(idtset)%gwcalctyp>=100)cite(24)=1
597 :
598 : ! If usedmft/=0, cite Amadon2012
599 4396 : if(dtsets(idtset)%usedmft/=0.and.dtsets(idtset)%nbandkss==0)cite(25)=1
600 :
601 : ! If ucrpa/=0, cite Amadon2014
602 4396 : if(dtsets(idtset)%ucrpa/=0) cite(26)=1
603 :
604 : ! Go through the pseudopotentials
605 10081 : do ipsp=1,npsp
606 : ! If psp8, cite Hamann 2013
607 10081 : if(pspheads(ipsp)%pspcod==8)cite(27)=1
608 : end do
609 :
610 : ! If positron/=0 + PAW, cite Wiktor2015
611 4396 : if(dtsets(idtset)%positron/=0.and.dtsets(idtset)%usepaw==1)cite(28)=1
612 :
613 : ! If Chebyshev filtering (wfoptalg=1/111), cite Levitt2015
614 4396 : if(dtsets(idtset)%wfoptalg==1.or.dtsets(idtset)%wfoptalg==111)cite(29)=1
615 :
616 : ! If vdw_xc==5, 6 or 7 and rfphon/=0 or rfstrs/=0, cite Van Troeye 2016
617 4396 : if(dtsets(idtset)%vdw_xc >=5 .and. dtsets(idtset)%vdw_xc <8)then
618 8 : if(dtsets(idtset)%rfphon/=0)cite(30)=1
619 8 : if(dtsets(idtset)%rfstrs/=0)cite(30)=1
620 : end if
621 :
622 : ! If BSE interpolation is used, cite Gillet2016
623 4396 : if(dtsets(idtset)%bs_interp_mode/=0)cite(31)=1
624 :
625 : ! If effective mass tensor calculation is turned on, cite Laflamme2016
626 4396 : if(dtsets(idtset)%efmas/=0)cite(32)=1
627 :
628 : ! If Lanczos-Sternheimer GW is used, cite Laflamme2015
629 4396 : if(dtsets(idtset)%optdriver==RUNL_GWLS)cite(33)=1
630 :
631 : ! If electron-phonon effect on electronic structure is computed, cite Ponce2014 and Ponce 2015
632 4396 : if(dtsets(idtset)%ieig2rf/=0)cite(34)=1
633 4396 : if(dtsets(idtset)%ieig2rf/=0)cite(35)=1
634 :
635 : ! If bootstrap kernel is used with GW, cite Chen2015
636 4396 : if (any(dtsets(idtset)%gwgamma == [-3,-4,-5,-6])) cite(36)=1
637 :
638 : ! If rfstrs/=0 or rfelfd/=0 and PAW, cite Martin2019
639 4396 : if(dtsets(idtset)%rfstrs/=0.and.dtsets(idtset)%usepaw==1) cite(37)=1
640 4396 : if(dtsets(idtset)%rfelfd/=0.and.dtsets(idtset)%usepaw==1) cite(37)=1
641 :
642 : ! If iscf=5 or iscf=15 used, cite Gonze96
643 4396 : if(dtsets(idtset)%iscf==5)cite(38)=1
644 4396 : if(dtsets(idtset)%iscf==15)cite(38)=1
645 :
646 : ! Go through the pseudopotentials
647 10081 : do ipsp=1,npsp
648 : ! If FHI pseudopotential, cite Fuchs 1999
649 10081 : if(pspheads(ipsp)%pspcod==6)cite(39)=1
650 : end do
651 :
652 : ! If lw_flexo/=0 or lw_qdrpl/=0, cite Royo2020
653 4396 : if(dtsets(idtset)%lw_flexo/=0)cite(40)=1
654 4396 : if(dtsets(idtset)%lw_qdrpl/=0)cite(40)=1
655 :
656 : ! If eph_task==7, cite Brunin2020b
657 4396 : if(dtsets(idtset)%eph_task==7 )cite(41)=1
658 :
659 : ! If eph_task==6, cite Miglio2020
660 4396 : if(dtsets(idtset)%eph_task==6 )cite(42)=1
661 :
662 : ! If occopt==9, cite Paillard2019
663 4396 : if(dtsets(idtset)%occopt==9 )cite(43)=1
664 :
665 : ! If prtnabla>0 and nspinor==, cite Brouwer2021
666 4396 : if(dtsets(idtset)%prtnabla>0.and.dtsets(idtset)%nspinor==2.and.dtsets(idtset)%pawspnorb>0 )cite(44)=1
667 :
668 : ! If orbmag/=0, cite Zwanziger2023
669 4396 : if(dtsets(idtset)%orbmag>0)cite(45)=1
670 :
671 : ! If macro_uj>0, cite MacEnulty2024
672 4396 : if(dtsets(idtset)%macro_uj>0 )cite(46)=1
673 :
674 : ! If rfphon/=0 or rfelfd/=0, cite Gonze97a
675 4396 : if(dtsets(idtset)%rfphon/=0)cite(47)=1
676 4396 : if(dtsets(idtset)%rfelfd/=0)cite(47)=1
677 :
678 : ! If rfphon/=0 or rfelfd/=0, cite Gonze97b
679 4396 : if(dtsets(idtset)%rfphon/=0)cite(48)=1
680 4396 : if(dtsets(idtset)%rfelfd/=0)cite(48)=1
681 :
682 : ! If rfstrs/=0, cite Hamann05
683 5509 : if(dtsets(idtset)%rfstrs/=0)cite(49)=1
684 :
685 : end do
686 :
687 : !-------------------------------------------------------------------------------------------
688 : !Assemble the acknowledgment notice
689 :
690 1113 : write(iout, '(30a)' )ch10,&
691 1113 : '================================================================================',ch10,ch10,&
692 1113 : ' Suggested references for the acknowledgment of ABINIT usage.',ch10,ch10,&
693 1113 : ' The users of ABINIT have little formal obligations with respect to the ABINIT group',ch10,&
694 1113 : ' (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).',ch10,&
695 1113 : ' However, it is common practice in the scientific literature,',ch10,&
696 1113 : ' to acknowledge the efforts of people that have made the research possible.',ch10,&
697 1113 : ' In this spirit, please find below suggested citations of work written by ABINIT developers,',ch10,&
698 1113 : ' corresponding to implementations inside of ABINIT that you have used in the present run.',ch10,&
699 1113 : ' Note also that it will be of great value to readers of publications presenting these results,',ch10,&
700 1113 : ' to read papers enabling them to understand the theoretical formalism and details',ch10,&
701 1113 : ' of the ABINIT implementation.',ch10,&
702 2226 : ' For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.'
703 :
704 1113 : ncited=0
705 1113 : print_optional=1
706 :
707 24486 : do iprior=20,0,-1
708 1193136 : do iref=1,nrefs
709 1192023 : if(cite(iref)==1)then
710 170688 : if(priority(iref)==iprior)then
711 7190 : if(iprior>1 .or. ( (iprior==1.or.iprior==0) .and. ncited<5) ) then
712 6449 : ncited=ncited+1
713 6449 : cite(iref)=0
714 6449 : if(iprior==0 .and. print_optional==1)then
715 0 : print_optional=0
716 0 : write(iout,'(3a)')"-",ch10,'- And optionally:'
717 : end if
718 6449 : if(len_trim(comment(iref))/=0)then
719 6449 : write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref)),ch10,trim(comment(iref))
720 6449 : call wrtout(iout,trim(prep_char(string, "-")))
721 : else
722 0 : write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref))
723 0 : call wrtout(iout,trim(prep_char(string, "-")))
724 : end if
725 : end if
726 : end if
727 170688 : if( (iprior==1.or.iprior==0) .and. ncited>=5)cite(iref)=0
728 : end if
729 : end do
730 : end do
731 :
732 : !Cleaning
733 1113 : ABI_FREE(cite)
734 1113 : ABI_FREE(ref)
735 1113 : ABI_FREE(comment)
736 1113 : ABI_FREE(priority)
737 :
738 1113 : end subroutine out_acknowl
739 : !!***
740 :
741 : end module m_out_acknowl
742 : !!***
|
