Branch data 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 : 1124 : 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 : 1124 : integer, allocatable :: cite(:),priority(:)
75 : 1124 : character(len=750), allocatable :: ref(:)
76 : 1124 : 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 : 1124 : nrefs=52
84 [ - + ]: 1124 : ABI_MALLOC(cite,(nrefs))
85 [ - + ]: 1124 : ABI_MALLOC(ref,(nrefs))
86 [ - + ]: 1124 : ABI_MALLOC(comment,(nrefs))
87 : :
88 : : !Array to specify the priority
89 [ - + ]: 1124 : 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 [ + + ]: 59572 : ref(:)=' '
96 [ + + ]: 59572 : comment(:)=' '
97 [ + + ]: 59572 : cite(:)=0
98 [ + + ]: 59572 : 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 : 1124 : ' 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 [ + - - + ]: 1124 : ' 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 [ + - - + ]: 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#verstraete2025'
126 : 1124 : 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 : 1124 : ' 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 [ + - - + ]: 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020'
146 : 1124 : 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 : 1124 : ' 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 [ + - - + ]: 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020'
166 : 1124 : 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 : 1124 : ' 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 [ + - + - ]: 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016'
188 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009'
203 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2005'
218 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2002'
226 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005'
235 : 1124 : priority(10)=20
236 : :
237 : : ref(11)=' Effect of self-consistency on quasiparticles in solids'//ch10//&
238 : 1124 : ' F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).'
239 : : comment(11)=' Comment: in case gwcalctyp >= 10.'//ch10//&
240 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006'
241 : 1124 : priority(11)=18
242 : :
243 : : ref(12)=' Accurate GW self-energies in a plane-wave basis using only a few empty states:'//ch10//&
244 : 1124 : ' towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).'
245 : : comment(12)=' Comment: to be cited for gwcomp=1. Strong suggestion to cite this paper in your publications.'//ch10//&
246 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2008'
247 : 1124 : priority(12)=20
248 : :
249 : : ref(13)=' Large scale ab initio calculations based on three levels of parallelization'//ch10//&
250 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008'
255 : 1124 : priority(13)=10
256 : :
257 : : ref(14)=' Implementation of the Projector Augmented-Wave Method in the ABINIT code.'//ch10//&
258 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008'
261 : 1124 : priority(14)=15
262 : :
263 : : ref(15)=' Gamma and beta cerium: DFT+U calculations of ground-state parameters.'//ch10//&
264 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a'
267 : 1124 : priority(15)=18
268 : :
269 : : ref(16)=' Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method'//ch10//&
270 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008'
273 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008'
280 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008'
288 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008'
296 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008'
306 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2008'
314 : 1124 : priority(21)=20
315 : :
316 : : ref(22)=' Computation of Moessbauer isomer shifts from first principles.'//ch10//&
317 : : ' J.W. Zwanziger, '// &
318 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2009'
322 : 1124 : 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 : 1124 : ' 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 : 1124 : ' and https://docs.abinit.org/theory/bibliography/#audouze2008'
336 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012'
344 : 1124 : 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 : 1124 : ' J. Phys.: Condens. Matter 24 075604 (2012).'
350 : : comment(25)=' Comment : Describes the self-consistent implementation of DFT+DMFT in PAW'//ch10//&
351 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012'
352 : 1124 : 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 : 1124 : ' Phys. Rev. B 89, 125110 (2014).'
358 : : comment(26)=' Comment: Describes the cRPA implementation of the screened Coulomb interaction in PAW'//ch10//&
359 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2014'
360 : 1124 : priority(26)=20
361 : :
362 : : ref(27)= ' Optimized norm-conserving Vanderbilt pseudopotentials.'//ch10//&
363 : 1124 : ' D.R. Hamann, Phys. Rev. B 88, 085117 (2013).'
364 : : comment(27)=' Comment: Some pseudopotential generated using the ONCVPSP code were used.'//ch10//&
365 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013'
366 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#wiktor2015'
375 : 1124 : priority(28)=20
376 : :
377 : : ref(29)= ' Parallel eigensolvers in plane-wave Density Functional Theory'//ch10//&
378 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015'
382 : 1124 : priority(29)=16
383 : :
384 : : ref(30)= ' Interatomic force constants including the DFT-D dispersion contribution'//ch10//&
385 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#vantroeye2016'
389 : 1124 : priority(30)=20
390 : :
391 : : ref(31)= ' Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra'//ch10//&
392 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gillet2016'
396 : 1124 : priority(31)=20
397 : :
398 : : ref(32)= ' Precise effective masses from density functional perturbation theory'//ch10//&
399 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2016'
403 : 1124 : priority(32)=20
404 : :
405 : : ref(33)= ' Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations'//ch10//&
406 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2015'
410 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014'
420 : 1124 : priority(34)=20
421 : :
422 : : ref(35)= ' Temperature dependence of the electronic structure of semiconductors and insulators '//ch10//&
423 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015'
428 : 1124 : priority(35)=20
429 : :
430 : : ref(36)= ' Accurate band gaps of extended systems via efficient vertex corrections in GW '//ch10//&
431 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#chen2015'
435 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019'
444 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1996'
452 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999'
459 : 1124 : priority(39)=3
460 : :
461 : : ref(40)=' First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity, '//ch10//&
462 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#royo2019'
465 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brunin2020b'
472 : 1124 : 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 : 1124 : ' and X. Gonze, npj Computational Materials 6, 167 (2020).'
477 : : comment(42)=' Comment : Generalized Frohlich model calculations using eph_task=6.'//ch10//&
478 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#miglio2020'
479 : 1124 : priority(42)=20
480 : :
481 : : ref(43)=' Photoinduced Phase Transitions in Ferroelectrics, '//ch10//&
482 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#paillard2019'
485 : 1124 : priority(43)=20
486 : :
487 : : ref(44)= ' Calculation of optical properties with spin-orbit coupling for warm dense matter'//ch10//&
488 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brouwer2021'
493 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2023'
501 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#MacEnulty2024'
510 : 1124 : priority(46)=20
511 : :
512 : : ref(47)=' First-principles responses of solids to atomic displacements and homogeneous electric fields:,'//ch10//&
513 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997'
516 : 1124 : 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 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a'
523 : 1124 : priority(48)=3
524 : :
525 : : ref(49)=' Metric tensor formulation of strain in density-functional perturbation theory, '//ch10//&
526 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005'
529 : 1124 : priority(49)=18
530 : :
531 : : ref(50)=' Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory.'//ch10//&
532 : 1124 : ' 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 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#herbst2020'
535 : 1124 : priority(50)=20
536 : :
537 : : ref(51)=' Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals:'//ch10//&
538 : : ' a modified static remainder approach. J. Deslippe, G. Samsonidze, M. Jain, M.L. Cohen, S.G. Louie,'//ch10//&
539 : 1124 : ' Phys. Rev. B 87, 165124 (2013).'
540 : : comment(51)=' Comment: to be cited in case the static or dynamic remainder technique is used (gwcomp=2 or -2).'//ch10//&
541 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#deslippe2013'
542 : 1124 : priority(51)=20
543 : :
544 : : ref(52)=' GPU acceleration of plane-wave density functional theory calculations in Abinit.'//ch10//&
545 : : ' I.-M. Lygatsika, M. Sarraute, L. Baguet, P. Kestener, M. Torrent,'//ch10//&
546 : 1124 : ' Computer Phys. Comm. 330, 110468 (2027).'
547 : : comment(52)=' Comment: to be cited in case GPU acceleration is used (gpu_option/=0).'//ch10//&
548 : : ' Strong suggestion to cite this paper in your publications.'//ch10//&
549 : 1124 : ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#lygatsika2027'
550 : 1124 : priority(52)=20
551 : :
552 : : !---------------------------------------------------------------------------------------------
553 : : !Determine the papers to be cited
554 : :
555 : : !Generic papers, not subject to conditions for citations
556 [ + + ]: 8992 : cite(1:7)=1
557 : :
558 : : !Go through the datasets
559 [ + + ]: 5565 : do idtset=1,ndtset_alloc
560 : :
561 : : ! If optdriver==5, cite Veithen2005
562 [ + + ]: 4441 : if(dtsets(idtset)%optdriver==5)cite(10)=1
563 : :
564 : : ! If gwcalctyp>=10, cite Bruneval2006
565 [ + + ]: 4441 : if(dtsets(idtset)%gwcalctyp>=10)cite(11)=1
566 : :
567 : : ! If gwcomp==1, cite Bruneval2008
568 [ + + ]: 4441 : if(dtsets(idtset)%gwcomp==1)cite(12)=1
569 : :
570 : : ! If gwcomp==2 or -2, cite Deslippe2013. gwcomp -2 also uses the PPM extrapolar idea of Bruneval2008.
571 [ - + ]: 4441 : if(abs(dtsets(idtset)%gwcomp)==2)cite(51)=1
572 [ - + ]: 4441 : if(dtsets(idtset)%gwcomp==-2)cite(12)=1
573 : :
574 : : ! If paral_kgb/=0 and LOBPCG, cite Bottin2008
575 [ + + + + : 4441 : if(dtsets(idtset)%paral_kgb/=0.and. &
+ + ]
576 : 114 : & (dtsets(idtset)%wfoptalg==4.or.dtsets(idtset)%wfoptalg==14.or.dtsets(idtset)%wfoptalg==114))cite(13)=1
577 : :
578 : : ! If usepaw/=0, cite Torrent2008
579 [ + + ]: 4441 : if(dtsets(idtset)%usepaw/=0)cite(14)=1
580 : :
581 : : ! If usepawu/=0, cite Amadon2008
582 [ + + + + ]: 4441 : if(dtsets(idtset)%usepawu/=0.and.dtsets(idtset)%usedmft==0) cite(15)=1
583 : :
584 : : ! If 21 <= iprcel <= 169, cite Anglade2008
585 [ + + ]: 4441 : if(dtsets(idtset)%iprcel>=21.and.dtsets(idtset)%iprcel<=169)cite(16)=1
586 : :
587 : : ! If iprcel=202, cite Herbst2020
588 [ + + ]: 4441 : if(dtsets(idtset)%iprcel==202)cite(50)=1
589 : :
590 : : ! If iomode==IO_MODE_ETSF, cite Gonze2008
591 [ + + ]: 4441 : if(dtsets(idtset)%iomode==IO_MODE_ETSF)cite(17)=1
592 : :
593 : : ! If usewvl/=0, cite Genovese2008
594 [ - + ]: 4441 : if(dtsets(idtset)%usewvl/=0)cite(18)=1
595 : :
596 : : ! If prtnabla/=0, cite Mazevet2010
597 [ + + + + ]: 4441 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtnabla>0)cite(19)=1
598 : :
599 : : ! If prtwant==2, cite Amadon2008
600 [ + + + + ]: 4441 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtwant==2)cite(20)=1
601 : :
602 : : ! If usedmft/=0, cite Amadon2008a
603 [ + + ]: 4441 : if(dtsets(idtset)%usedmft/=0)cite(20)=1
604 : :
605 : : ! If nucefg/=0, cite Zwanziger2008
606 [ + + + + ]: 4441 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%nucefg>0)cite(21)=1
607 : :
608 : : ! If nucfc/=0, cite Zwanziger2009
609 [ + + + + ]: 4441 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%nucfc>0)cite(22)=1
610 : :
611 : : ! If optdriver==1 and usepaw==1, cite Audouze2006 and Audouze2008
612 [ + + + + ]: 4441 : if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%optdriver==1)cite(23)=1
613 : :
614 : : ! If ixc<0, cite Marques2012
615 [ + + - + ]: 4441 : if(dtsets(idtset)%ixc<0 .or. dtsets(idtset)%gwcalctyp>=100)cite(24)=1
616 : :
617 : : ! If usedmft/=0, cite Amadon2012
618 [ + + + + ]: 4441 : if(dtsets(idtset)%usedmft/=0.and.dtsets(idtset)%nbandkss==0)cite(25)=1
619 : :
620 : : ! If ucrpa/=0, cite Amadon2014
621 [ - + ]: 4441 : if(dtsets(idtset)%ucrpa/=0) cite(26)=1
622 : :
623 : : ! Go through the pseudopotentials
624 [ + + ]: 10202 : do ipsp=1,npsp
625 : : ! If psp8, cite Hamann 2013
626 [ + + ]: 10202 : if(pspheads(ipsp)%pspcod==8)cite(27)=1
627 : : end do
628 : :
629 : : ! If positron/=0 + PAW, cite Wiktor2015
630 [ + + + + ]: 4441 : if(dtsets(idtset)%positron/=0.and.dtsets(idtset)%usepaw==1)cite(28)=1
631 : :
632 : : ! If Chebyshev filtering (wfoptalg=1/111), cite Levitt2015
633 [ + + ]: 4441 : if(dtsets(idtset)%wfoptalg==1.or.dtsets(idtset)%wfoptalg==111)cite(29)=1
634 : :
635 : : ! If vdw_xc==5, 6 or 7 and rfphon/=0 or rfstrs/=0, cite Van Troeye 2016
636 [ + + ]: 4441 : if(dtsets(idtset)%vdw_xc >=5 .and. dtsets(idtset)%vdw_xc <8)then
637 [ + + ]: 8 : if(dtsets(idtset)%rfphon/=0)cite(30)=1
638 [ + + ]: 8 : if(dtsets(idtset)%rfstrs/=0)cite(30)=1
639 : : end if
640 : :
641 : : ! If BSE interpolation is used, cite Gillet2016
642 [ + + ]: 4441 : if(dtsets(idtset)%bs_interp_mode/=0)cite(31)=1
643 : :
644 : : ! If effective mass tensor calculation is turned on, cite Laflamme2016
645 [ + + ]: 4441 : if(dtsets(idtset)%efmas/=0)cite(32)=1
646 : :
647 : : ! If Lanczos-Sternheimer GW is used, cite Laflamme2015
648 [ + + ]: 4441 : if(dtsets(idtset)%optdriver==RUNL_GWLS)cite(33)=1
649 : :
650 : : ! If electron-phonon effect on electronic structure is computed, cite Ponce2014 and Ponce 2015
651 [ + + ]: 4441 : if(dtsets(idtset)%ieig2rf/=0)cite(34)=1
652 [ + + ]: 4441 : if(dtsets(idtset)%ieig2rf/=0)cite(35)=1
653 : :
654 : : ! If bootstrap kernel is used with GW, cite Chen2015
655 [ + + ]: 4441 : if (any(dtsets(idtset)%gwgamma == [-3,-4,-5,-6])) cite(36)=1
656 : :
657 : : ! If rfstrs/=0 or rfelfd/=0 and PAW, cite Martin2019
658 [ + + + + ]: 4441 : if(dtsets(idtset)%rfstrs/=0.and.dtsets(idtset)%usepaw==1) cite(37)=1
659 [ + + + + ]: 4441 : if(dtsets(idtset)%rfelfd/=0.and.dtsets(idtset)%usepaw==1) cite(37)=1
660 : :
661 : : ! If iscf=5 or iscf=15 used, cite Gonze96
662 [ + + ]: 4441 : if(dtsets(idtset)%iscf==5)cite(38)=1
663 [ + + ]: 4441 : if(dtsets(idtset)%iscf==15)cite(38)=1
664 : :
665 : : ! Go through the pseudopotentials
666 [ + + ]: 10202 : do ipsp=1,npsp
667 : : ! If FHI pseudopotential, cite Fuchs 1999
668 [ + + ]: 10202 : if(pspheads(ipsp)%pspcod==6)cite(39)=1
669 : : end do
670 : :
671 : : ! If lw_flexo/=0 or lw_qdrpl/=0, cite Royo2020
672 [ + + ]: 4441 : if(dtsets(idtset)%lw_flexo/=0)cite(40)=1
673 [ + + ]: 4441 : if(dtsets(idtset)%lw_qdrpl/=0)cite(40)=1
674 : :
675 : : ! If eph_task==7, cite Brunin2020b
676 [ + + ]: 4441 : if(dtsets(idtset)%eph_task==7 )cite(41)=1
677 : :
678 : : ! If eph_task==6, cite Miglio2020
679 [ + + ]: 4441 : if(dtsets(idtset)%eph_task==6 )cite(42)=1
680 : :
681 : : ! If occopt==9, cite Paillard2019
682 [ + + ]: 4441 : if(dtsets(idtset)%occopt==9 )cite(43)=1
683 : :
684 : : ! If prtnabla>0 and nspinor==, cite Brouwer2021
685 [ + + + + : 4441 : if(dtsets(idtset)%prtnabla>0.and.dtsets(idtset)%nspinor==2.and.dtsets(idtset)%pawspnorb>0 )cite(44)=1
+ - ]
686 : :
687 : : ! If orbmag/=0, cite Zwanziger2023
688 [ + + ]: 4441 : if(dtsets(idtset)%orbmag>0)cite(45)=1
689 : :
690 : : ! If macro_uj>0, cite MacEnulty2024
691 [ + + ]: 4441 : if(dtsets(idtset)%macro_uj>0 )cite(46)=1
692 : :
693 : : ! If rfphon/=0 or rfelfd/=0, cite Gonze97a
694 [ + + ]: 4441 : if(dtsets(idtset)%rfphon/=0)cite(47)=1
695 [ + + ]: 4441 : if(dtsets(idtset)%rfelfd/=0)cite(47)=1
696 : :
697 : : ! If rfphon/=0 or rfelfd/=0, cite Gonze97b
698 [ + + ]: 4441 : if(dtsets(idtset)%rfphon/=0)cite(48)=1
699 [ + + ]: 4441 : if(dtsets(idtset)%rfelfd/=0)cite(48)=1
700 : :
701 : : ! If rfstrs/=0, cite Hamann05
702 [ + + ]: 4441 : if(dtsets(idtset)%rfstrs/=0)cite(49)=1
703 : :
704 : : ! If GPU acceleration is used, cite Lygatsika2027
705 [ - + ]: 5565 : if(dtsets(idtset)%gpu_option/=ABI_GPU_DISABLED)cite(52)=1
706 : :
707 : : end do
708 : :
709 : : !-------------------------------------------------------------------------------------------
710 : : !Assemble the acknowledgment notice
711 : :
712 : 1124 : write(iout, '(30a)' )ch10,&
713 : 1124 : '================================================================================',ch10,ch10,&
714 : 1124 : ' Suggested references for the acknowledgment of ABINIT usage.',ch10,ch10,&
715 : 1124 : ' The users of ABINIT have little formal obligations with respect to the ABINIT group',ch10,&
716 : 1124 : ' (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).',ch10,&
717 : 1124 : ' However, it is common practice in the scientific literature,',ch10,&
718 : 1124 : ' to acknowledge the efforts of people that have made the research possible.',ch10,&
719 : 1124 : ' In this spirit, please find below suggested citations of work written by ABINIT developers,',ch10,&
720 : 1124 : ' corresponding to implementations inside of ABINIT that you have used in the present run.',ch10,&
721 : 1124 : ' Note also that it will be of great value to readers of publications presenting these results,',ch10,&
722 : 1124 : ' to read papers enabling them to understand the theoretical formalism and details',ch10,&
723 : 1124 : ' of the ABINIT implementation.',ch10,&
724 : 2248 : ' For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.'
725 : :
726 : 1124 : ncited=0
727 : 1124 : print_optional=1
728 : :
729 [ + + ]: 24728 : do iprior=20,0,-1
730 [ + + ]: 1252136 : do iref=1,nrefs
731 [ + + ]: 1251012 : if(cite(iref)==1)then
732 [ + + ]: 172428 : if(priority(iref)==iprior)then
733 [ + + + + ]: 7270 : if(iprior>1 .or. ( (iprior==1.or.iprior==0) .and. ncited<5) ) then
734 : 6519 : ncited=ncited+1
735 : 6519 : cite(iref)=0
736 [ - + ]: 6519 : if(iprior==0 .and. print_optional==1)then
737 : 0 : print_optional=0
738 : 0 : write(iout,'(3a)')"-",ch10,'- And optionally:'
739 : : end if
740 [ + - ]: 6519 : if(len_trim(comment(iref))/=0)then
741 [ + - + - ]: 6519 : write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref)),ch10,trim(comment(iref))
742 [ + - ]: 6519 : call wrtout(iout,trim(prep_char(string, "-")))
743 : : else
744 [ # # ]: 0 : write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref))
745 [ # # ]: 0 : call wrtout(iout,trim(prep_char(string, "-")))
746 : : end if
747 : : end if
748 : : end if
749 [ + + - + ]: 172428 : if( (iprior==1.or.iprior==0) .and. ncited>=5)cite(iref)=0
750 : : end if
751 : : end do
752 : : end do
753 : :
754 : : !Cleaning
755 [ - + ]: 1124 : ABI_FREE(cite)
756 [ - + ]: 1124 : ABI_FREE(ref)
757 [ - + ]: 1124 : ABI_FREE(comment)
758 : 1124 : ABI_FREE(priority)
759 : :
760 : 1124 : end subroutine out_acknowl
761 : : !!***
762 : :
763 : : end module m_out_acknowl
764 : : !!***
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