TABLE OF CONTENTS
ABINIT/m_out_acknowl [ Modules ]
NAME
m_out_acknowl
FUNCTION
Echo acknowledgments for the ABINIT code.
COPYRIGHT
Copyright (C) 2008-2022 ABINIT group (XG) This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
SOURCE
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
m_out_acknowl/out_acknowl [ Functions ]
[ Top ] [ m_out_acknowl ] [ Functions ]
NAME
out_acknowl
FUNCTION
Echo acknowledgments for the ABINIT code.
INPUTS
iout=unit number for echoed output dtsets(0:ndtset_alloc)=<type datafiles_type>contains all input variables ndtset_alloc=number of datasets, corrected for allocation of at least one data set. Use for most dimensioned arrays. npsp=number of pseudopotentials pspheads(npsp)=<type pspheader_type>=all the important information from the pseudopotential file headers, as well as the psp file names
OUTPUT
Only writing
SOURCE
63 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 integer, allocatable :: cite(:),priority(:) 75 character(len=750), allocatable :: ref(:) 76 character(len=600), allocatable :: comment(:) 77 character(len=600+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 nrefs=45 84 ABI_MALLOC(cite,(nrefs)) 85 ABI_MALLOC(ref,(nrefs)) 86 ABI_MALLOC(comment,(nrefs)) 87 88 !Array to specify the priority 89 ABI_MALLOC(priority,(nrefs)) 90 !The highest, the best, except that one from -1 and -2 should be cited. 91 !0 means, cite if there are less than five 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 ref(:)=' ' 96 comment(:)=' ' 97 cite(:)=0 98 priority(:)=0 99 100 ref(1)=' The Abinit project: Impact, environment and recent developments.'//ch10//& 101 ' Computer Phys. Comm. 248, 107042 (2020).'//ch10//& 102 ' X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,'//ch10//& 103 ' J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,'//ch10//& 104 ' G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,'//ch10//& 105 ' J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,'//ch10 106 ref(1)=trim(ref(1))//& 107 ' D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,'//ch10//& 108 ' W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,'//ch10//& 109 ' H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,'//ch10//& 110 ' S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,'//ch10//& 111 ' M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanziger.' 112 comment(1)=' Comment: the fifth generic paper describing the ABINIT project.'//ch10//& 113 ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//& 114 ' is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .'//ch10//& 115 ' The licence allows the authors to put it on the Web.'//ch10//& 116 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020' 117 priority(1)=3 118 119 ref(2)=' ABINIT: Overview, and focus on selected capabilities'//ch10//& 120 ' J. Chem. Phys. 152, 124102 (2020).'//ch10//& 121 ' A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,'//ch10//& 122 ' J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,'//ch10//& 123 ' G.Brunin, D.Caliste, M.Cote,'//ch10//& 124 ' J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,'//ch10 125 ref(2)=trim(ref(2))//& 126 ' D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,'//ch10//& 127 ' A.Martin, '//ch10//& 128 ' H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,'//ch10//& 129 ' S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,'//ch10//& 130 ' M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.' 131 comment(2)=' Comment: a global overview of ABINIT, with focus on selected capabilities .'//ch10//& 132 ' Note that a version of this paper, that is not formatted for J. Chem. Phys '//ch10//& 133 ' is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .'//ch10//& 134 ' The licence allows the authors to put it on the Web.'//ch10//& 135 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020' 136 priority(2)=2 137 138 139 ref(3)=' Recent developments in the ABINIT software package.'//ch10//& 140 ' Computer Phys. Comm. 205, 106 (2016).'//ch10//& 141 ' X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,'//ch10//& 142 ' C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval'//ch10//& 143 ' D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,'//ch10//& 144 ' B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,'//ch10//& 145 ' Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,'//ch10//& 146 ' A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,'//ch10 147 ref(3)=trim(ref(3))//& 148 ' M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,'//ch10//& 149 ' A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,'//ch10//& 150 ' M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,'//ch10//& 151 ' B.Xu, A.Zhou, J.W.Zwanziger.' 152 comment(3)=' Comment: the fourth generic paper describing the ABINIT project.'//ch10//& 153 ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//& 154 ' is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .'//ch10//& 155 ' The licence allows the authors to put it on the Web.'//ch10//& 156 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016' 157 priority(3)=1 158 159 ref(4)=' ABINIT: First-principles approach of materials and nanosystem properties.'//ch10//& 160 ' Computer Phys. Comm. 180, 2582-2615 (2009).'//ch10//& 161 ' X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,'//ch10//& 162 ' D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi'//ch10//& 163 ' S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,'//ch10//& 164 ' M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,'//ch10//& 165 ' M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger' 166 comment(4)=' Comment: the third generic paper describing the ABINIT project.'//ch10//& 167 ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//& 168 ' is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .'//ch10//& 169 ' The licence allows the authors to put it on the Web.'//ch10//& 170 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009' 171 priority(4)=0 172 173 ref(5)=' A brief introduction to the ABINIT software package.'//ch10//& 174 ' Z. Kristallogr. 220, 558-562 (2005).'//ch10//& 175 ' X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,'//ch10//& 176 ' M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,'//ch10//& 177 ' L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.' 178 comment(5)=' Comment: the second generic paper describing the ABINIT project. Note that this paper'//ch10//& 179 ' should be cited especially if you are using the GW part of ABINIT, as several authors'//ch10//& 180 ' of this part are not in the list of authors of the first or third paper.'//ch10//& 181 ' The .pdf of the latter paper is available at https://www.abinit.org/sites/default/files/zfk_0505-06_558-562.pdf.'//ch10//& 182 ' Note that it should not redistributed (Copyright by Oldenburg Wissenschaftverlag,'//ch10//& 183 ' the licence allows the authors to put it on the Web).'//ch10//& 184 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2005' 185 priority(5)=0 186 187 ref(6)=' First-principles computation of material properties: the ABINIT software project. '//ch10//& 188 ' X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,'//ch10//& 189 ' M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.'//ch10//& 190 ' Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7' 191 comment(6)=' Comment: the original paper describing the ABINIT project.'//ch10//& 192 ' DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#gonze2002' 193 priority(6)=0 194 195 ref(7)=' First-principles responses of solids to atomic displacements and homogeneous electric fields:,'//ch10//& 196 ' implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).' 197 comment(7)=' Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.'//ch10//& 198 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997' 199 priority(7)=3 200 201 ref(8)=' Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,'//ch10//& 202 ' interatomic force constants from density-functional perturbation theory,'//ch10//& 203 ' X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).' 204 comment(8)=' Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.'//ch10//& 205 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a' 206 priority(8)=3 207 208 ref(9)=' Metric tensor formulation of strain in density-functional perturbation theory, '//ch10//& 209 ' D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).' 210 comment(9)=' Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.'//ch10//& 211 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005' 212 priority(9)=18 213 214 ref(10)=' Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors'//ch10//& 215 ' from first principles density functional theory.'//ch10//& 216 ' M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).' 217 comment(10)=' Comment: to be cited for non-linear response calculations, with optdriver=5.'//ch10//& 218 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#veithen2005' 219 priority(10)=20 220 221 ref(11)=' Effect of self-consistency on quasiparticles in solids'//ch10//& 222 ' F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).' 223 comment(11)=' Comment: in case gwcalctyp >= 10.'//ch10//& 224 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006' 225 priority(11)=18 226 227 ref(12)=' Accurate GW self-energies in a plane-wave basis using only a few empty states:'//ch10//& 228 ' towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).' 229 comment(12)=' Comment: to be cited for non-vanishing gwcomp. Strong suggestion to cite this paper in your publications.'//ch10//& 230 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2008' 231 priority(12)=20 232 233 ref(13)=' Large scale ab initio calculations based on three levels of parallelization'//ch10//& 234 ' F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).' 235 comment(13)=' Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).'//ch10//& 236 ' Strong suggestion to cite this paper in your publications.'//ch10//& 237 ' This paper is also available at http://www.arxiv.org/abs/0707.3405'//ch10//& 238 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008' 239 priority(13)=10 240 241 ref(14)=' Implementation of the Projector Augmented-Wave Method in the ABINIT code.'//ch10//& 242 ' M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).' 243 comment(14)=' Comment: PAW calculations. Strong suggestion to cite this paper.'//ch10//& 244 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008' 245 priority(14)=15 246 247 ref(15)=' Gamma and beta cerium: DFT+U calculations of ground-state parameters.'//ch10//& 248 ' B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).' 249 comment(15)=' Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.'//ch10//& 250 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a' 251 priority(15)=18 252 253 ref(16)=' Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method'//ch10//& 254 ' P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).' 255 comment(16)=' Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.'//ch10//& 256 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008' 257 priority(16)=10 258 259 ref(17)=' Specification of an extensible and portable file format for electronic structure and crystallographic data'//ch10//& 260 ' X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,'//ch10//& 261 ' Comput. Material Science 43, 1056 (2008).' 262 comment(17)=' Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.'//ch10//& 263 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008' 264 priority(17)=20 265 266 ref(18)=' Daubechies wavelets as a basis set for density functional pseudopotential calculations.'//ch10//& 267 ' L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand,'// & 268 ' D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,'//ch10//& 269 ' J. Chem. Phys. 129, 014109 (2008).' 270 comment(18)=' Comment: to be cited in case BigDFT project is used, i.e. usewvl=1.'//ch10//& 271 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008' 272 priority(18)=5 273 274 ref(19)=' Calculations of the transport properties within the PAW formalism.'//ch10//& 275 ' S. Mazevet, M. Torrent, V. Recoules, F. Jollet,'// & 276 ' High Energy Density Physics, 6, 84-88 (2010).' 277 comment(19)=' Comment: to be cited in case output for transport properties calculation within PAW is used,'//ch10//& 278 ' i.e. prtnabla>0 and usepaw=1.'//ch10//& 279 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008' 280 priority(19)=20 281 282 ref(20)=' Plane-wave based electronic structure calculations for correlated materials.'//ch10//& 283 ' using dynamical mean-field theory and projected local orbitals,'//ch10// & 284 ' B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,'//ch10// & 285 ' Phys. Rev. B 77, 205112 (2008).' 286 comment(20)=' Comment: to be cited in case the computation of overlap operator'// & 287 ' for Wannier90 interface within PAW is used,'//ch10//& 288 ' i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions'//ch10//& 289 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008' 290 priority(20)=19 291 292 ref(21)=' First-principles calculation of electric field gradients in metals, semiconductors, and insulators.'//ch10//& 293 ' J.W. Zwanziger, M. Torrent,'// & 294 ' Applied Magnetic Resonance 33, 447-456 (2008).' 295 comment(21)=& 296 ' Comment: to be cited in case the computation of electric field gradient is used, i.e. nucefg>0 and usepaw=1.'//ch10//& 297 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2008' 298 priority(21)=20 299 300 ref(22)=' Computation of Moessbauer isomer shifts from first principles.'//ch10//& 301 ' J.W. Zwanziger, '// & 302 ' J. Phys. Conden. Matt. 21, 15024-15036 (2009).' 303 comment(22)=' Comment: to be cited in case the computation of Fermi contact'// & 304 ' interactions for isomer shifts, i.e. nucfc=1 and usepaw=1.'//ch10//& 305 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2009' 306 priority(22)=20 307 308 ref(23)=' Projector augmented-wave approach to density-functional perturbation theory.'//ch10//& 309 ' C. Audouze, F. Jollet, M. Torrent and X. Gonze,'// & 310 ' Phys. Rev. B 73, 235101 (2006).'//ch10// & 311 ' Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms'//ch10//& 312 ' at the density-functional perturbation theory level.'//ch10//& 313 ' C. Audouze, F. Jollet, M. Torrent and X. Gonze,'// & 314 ' Phys. Rev. B 78, 035105 (2008).' 315 comment(23)=' Comment: to be cited in case the computation of response function'// & 316 ' with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.'//ch10// & 317 ' Strong suggestion to cite these papers.'//ch10//& 318 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,'//ch10//& 319 ' and https://docs.abinit.org/theory/bibliography/#audouze2008' 320 priority(23)=16 321 322 ref(24)=' Libxc: A library of exchange and correlation functionals for density functional theory.'//ch10//& 323 ' M.A.L. Marques, M.J.T. Oliveira, T. Burnus,'// & 324 ' Computer Physics Communications 183, 2227 (2012).' 325 comment(24)=' Comment: to be cited when LibXC is used (negative value of ixc)'//ch10// & 326 ' Strong suggestion to cite this paper.'//ch10//& 327 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012' 328 priority(24)=12 329 330 ref(25)=' A self-consistent DFT + DMFT scheme in the projector augmented wave method: '//ch10//& 331 ' applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,'//ch10//& 332 ' B. Amadon,'// & 333 ' J. Phys.: Condens. Matter 24 075604 (2012).' 334 comment(25)=' Comment : Describes the self-consistent implementation of DFT+DMFT in PAW'//ch10//& 335 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012' 336 priority(25)=20 337 338 ref(26)=' Screened Coulomb interaction calculations: cRPA implementation and applications '//ch10//& 339 ' to dynamical screening and self-consistency in uranium dioxide and cerium'//ch10// & 340 ' B. Amadon, T. Applencourt and F. Bruneval '// & 341 ' Phys. Rev. B 89, 125110 (2014).' 342 comment(26)=' Comment: Describes the cRPA implementation of the screened Coulomb interaction in PAW'//ch10//& 343 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2014' 344 priority(26)=20 345 346 ref(27)= ' Optimized norm-conserving Vanderbilt pseudopotentials.'//ch10//& 347 ' D.R. Hamann, Phys. Rev. B 88, 085117 (2013).' 348 comment(27)=' Comment: Some pseudopotential generated using the ONCVPSP code were used.'//ch10//& 349 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013' 350 priority(27)=3 351 352 ref(28)= ' Two-component density functional theory within the projector augmented-wave approach:'//ch10//& 353 ' Accurate and self-consistent computations of positron lifetimes and momentum distributions'//ch10//& 354 ' J. Wiktor, G. Jomard and M. Torrent, Phys. Rev. B 92, 125113 (2015).' 355 comment(28)=' Comment: to be cited in case the computation of electron-positron'// & 356 ' annihilation properties within the 2-component DFT, i.e. positron/=0.'//ch10// & 357 ' Strong suggestion to cite this paper.'//ch10//& 358 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#wiktor2015' 359 priority(28)=20 360 361 ref(29)= ' Parallel eigensolvers in plane-wave Density Functional Theory'//ch10//& 362 ' A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).' 363 comment(29)=' Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).'//ch10//& 364 ' Strong suggestion to cite this paper in your publications.'//ch10//& 365 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015' 366 priority(29)=16 367 368 ref(30)= ' Interatomic force constants including the DFT-D dispersion contribution'//ch10//& 369 ' B. Van Troeye, M. Torrent, and X. Gonze. Phys. Rev. B93, 144304 (2016)' 370 comment(30)=' Comment: in case one of the Van der Waals DFT-D functionals are used with DFPT (dynamical matrices).'//ch10//& 371 ' Strong suggestion to cite this paper in your publications.'//ch10//& 372 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#vantroeye2016' 373 priority(30)=20 374 375 ref(31)= ' Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra'//ch10//& 376 ' Y. Gillet, M. Giantomassi, and X. Gonze. Computer Physics Communications 203, 83 (2016)' 377 comment(31)=' Comment: in case an interpolation technique is combined with Haydock recursion.'//ch10//& 378 ' Strong suggestion to cite this paper in your publications.'//ch10//& 379 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gillet2016' 380 priority(31)=20 381 382 ref(32)= ' Precise effective masses from density functional perturbation theory'//ch10//& 383 ' J. Laflamme Janssen, Y. Gillet, S. Ponce, A. Martin, M. Torrent, and X. Gonze. Phys. Rev. B 93, 205147 (2016)' 384 comment(32)=' Comment: in case the DFPT prediction of effective masses is used.'//ch10//& 385 ' Strong suggestion to cite this paper in your publications.'//ch10//& 386 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2016' 387 priority(32)=20 388 389 ref(33)= ' Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations'//ch10//& 390 ' J. Laflamme Janssen, B. Rousseau and M. Cote. Phys. Rev. B 91, 125120 (2015)' 391 comment(33)=' Comment: in case the Lanczos-Sternheimer approach to GW is used.'//ch10//& 392 ' Strong suggestion to cite this paper in your publications.'//ch10//& 393 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#laflamme2015' 394 priority(33)=20 395 396 ref(34)= ' Verification of first-principles codes: Comparison of total energies, phonon frequencies,'//ch10//& 397 ' electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo'//ch10//& 398 ' S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze.'//& 399 ' Computational Material Science 83, 341 (2014)' 400 comment(34)=& 401 ' Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).'//ch10//& 402 ' Strong suggestion to cite this paper in your publications.'//ch10//& 403 ' DOI and bibtex : see https://docs.abinit.org/theory/bibliography/#ponce2014' 404 priority(34)=20 405 406 ref(35)= ' Temperature dependence of the electronic structure of semiconductors and insulators '//ch10//& 407 ' S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)' 408 comment(35)=& 409 ' Comment: the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).'//ch10//& 410 ' Strong suggestion to cite this paper in your publications.'//ch10//& 411 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#ponce2015' 412 priority(35)=20 413 414 ref(36)= ' Accurate band gaps of extended systems via efficient vertex corrections in GW '//ch10//& 415 ' Wei Chen and A. Pasquarello. Phys. Rev. B 92, 041115 (2015)' 416 comment(36)=' Comment: in case the bootstrap kernel (gwgamma -4) is used in GW calculations.'//ch10//& 417 ' Strong suggestion to cite this paper in your publications.'//ch10//& 418 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#chen2015' 419 priority(36)=20 420 421 ref(37)= ' Projector augmented-wave formulation of response to strain and electric-field perturbation '//ch10//& 422 ' within density functional perturbation theory '//ch10//& 423 ' A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)' 424 comment(37)=' Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor '//ch10//& 425 ' are computed within the Projector Augmented-Wave (PAW) approach. '//ch10//& 426 ' Strong suggestion to cite this paper in your publications.'//ch10//& 427 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019' 428 priority(37)=20 429 430 ref(38)=' Towards a potential-based conjugate gradient algorithm for order-N self-consistent'//ch10//& 431 ' total energy calculations.'//ch10//& 432 ' X. Gonze, Phys. Rev. B 54, 4383 (1996).' 433 comment(38)=' Comment: The potential-based conjugate-gradient algorithm, used when iscf=5, is not published.'//ch10//& 434 ' However, many elements of this algorithm have been explained in the paper above.'//ch10//& 435 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1996' 436 priority(38)=0 437 438 ref(39)=' Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems, '//ch10//& 439 ' using density-functional theory.'//ch10//& 440 ' M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).' 441 comment(39)=' Comment: Some pseudopotential generated using the FHI code were used.'//ch10//& 442 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999' 443 priority(39)=3 444 445 ref(40)=' First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity, '//ch10//& 446 ' M. Royo and M. Stengel, Phys. Rev. X 9, 021050 (2019).' 447 comment(40)=' Comment : Flexoelectricity (see lw_flexo) or dynamical quadrupoles (see lw_qdrpl) have been computed.'//ch10//& 448 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#royo2019' 449 priority(40)=20 450 451 ref(41)=' Phonon-limited electron mobility in Si, GaAs, and GaP with exact treatment of dynamical quadrupoles, '//ch10//& 452 ' G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete,'//ch10//& 453 ' X. Gonze, G.-M. Rignanese and G. Hautier, Phys. Rev. B 102, 094308 (2020).' 454 comment(41)=' Comment : Phonon-limited electron mobility has been computed using eph_task=7.'//ch10//& 455 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brunin2020b' 456 priority(41)=20 457 458 ref(42)=' Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap, '//ch10//& 459 ' A. Miglio, V. Brousseau-Couture, E. Godbout, G. Antonius, Y.-H. Chan, S.G. Louie, M. Cote, M. Giantomassi'//ch10//& 460 ' and X. Gonze, npj Computational Materials 6, 167 (2020).' 461 comment(42)=' Comment : Generalized Frohlich model calculations using eph_task=6.'//ch10//& 462 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#miglio2020' 463 priority(42)=20 464 465 ref(43)=' Photoinduced Phase Transitions in Ferroelectrics, '//ch10//& 466 ' C. Paillard, E. Torun, L. Wirtz, J. Iniguez and L. Bellaiche, Phys. Rev. Lett. 123, 087601 (2019).' 467 comment(43)=' Comment : Thermalized carriers eph_task=6.'//ch10//& 468 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#paillard2019' 469 priority(43)=20 470 471 ref(44)= ' Calculation of optical properties with spin-orbit coupling for warm dense matter'//ch10//& 472 ' N. Brouwer and V. Recoules and N. Holzwarth and M. Torrent, Computer Phys. Comm. 266, 108029 (2021).' 473 comment(44)=' Comment: Transport properties including spin-orbit coupling'//ch10//& 474 ' within the PAW approach (prtnabla>0 and pawspnorb>0).'//ch10//& 475 ' Strong suggestion to cite this paper in your publications.'//ch10//& 476 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brouwer2021' 477 priority(44)=20 478 479 ref(45)=' Orbital magnetism and chemical shielding in the projector augmented-wave formalism.'//ch10//& 480 ' J.W. Zwanziger, M. Torrent, and X. Gonze'// & 481 ' Phys. Rev. B 107, 165157 (2023).' 482 comment(45)=& 483 ' Comment: to be cited in case the computation of orbital magnetism is used, i.e. orbmag>0.'//ch10//& 484 ' DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2023' 485 priority(45)=20 486 487 !--------------------------------------------------------------------------------------------- 488 !Determine the papers to be cited 489 490 !Generic papers, not subject to conditions for citations 491 cite(1:4)=1 492 493 !Go through the datasets 494 do idtset=1,ndtset_alloc 495 496 ! If iscf=5 or iscf=15 used, cite Gonze96 497 if(dtsets(idtset)%iscf==5)cite(6)=1 498 if(dtsets(idtset)%iscf==15)cite(6)=1 499 500 ! If rfphon/=0 or rfelfd/=0, cite Gonze97a 501 if(dtsets(idtset)%rfphon/=0)cite(7)=1 502 if(dtsets(idtset)%rfelfd/=0)cite(7)=1 503 504 ! If rfphon/=0 or rfelfd/=0, cite Gonze97b 505 if(dtsets(idtset)%rfphon/=0)cite(8)=1 506 if(dtsets(idtset)%rfelfd/=0)cite(8)=1 507 508 ! If rfstrs/=0, cite Hamann05 509 if(dtsets(idtset)%rfstrs/=0)cite(9)=1 510 511 ! If optdriver==5, cite Veithen2005 512 if(dtsets(idtset)%optdriver==5)cite(10)=1 513 514 ! If gwcalctyp>=10, cite Bruneval2006 515 if(dtsets(idtset)%gwcalctyp>=10)cite(11)=1 516 517 ! If gwcomp/=0, cite Bruneval2008 518 if(dtsets(idtset)%gwcomp/=0)cite(12)=1 519 520 ! If paral_kgb/=0 and LOBPCG, cite Bottin2008 521 if(dtsets(idtset)%paral_kgb/=0.and. & 522 & (dtsets(idtset)%wfoptalg==4.or.dtsets(idtset)%wfoptalg==14.or.dtsets(idtset)%wfoptalg==114))cite(13)=1 523 524 ! If ucrpa/=0, cite Amadon2014 525 if(dtsets(idtset)%ucrpa/=0) cite(26)=1 526 527 ! If usedmft/=0, cite Amadon2008b 528 if(dtsets(idtset)%usedmft/=0)cite(20)=1 529 530 ! If usedmft/=0, cite Amadon2012 531 if(dtsets(idtset)%usedmft/=0.and.dtsets(idtset)%nbandkss==0)cite(25)=1 532 533 ! If usepaw/=0, cite Torrent2008 534 if(dtsets(idtset)%usepaw/=0)cite(14)=1 535 536 ! If usepawu/=0, cite Amadon2008 537 if(dtsets(idtset)%usepawu/=0.and.dtsets(idtset)%usedmft==0) cite(15)=1 538 539 ! If iprcel/=0, cite Anglade2008 540 if(dtsets(idtset)%iprcel/=0)cite(16)=1 541 542 ! If iomode==IO_MODE_ETSF, cite Gonze2008 543 if(dtsets(idtset)%iomode==IO_MODE_ETSF)cite(17)=1 544 545 ! If usewvl/=0, cite Genovese2008 546 if(dtsets(idtset)%usewvl/=0)cite(18)=1 547 548 ! If prtnabla/=0, cite Mazevet2010 549 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtnabla>0)cite(19)=1 550 551 ! If prtnabla/=0, cite Amadon2008 552 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtwant==2)cite(20)=1 553 554 ! If nucefg/=0, cite Zwanziger2008 555 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%nucefg>0)cite(21)=1 556 557 ! If nucfc/=0, cite Zwanziger2009 558 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%nucfc>0)cite(22)=1 559 560 ! If optdriver==1 and usepaw==1, cite Audouze2006 and Audouze2008 561 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%optdriver==1)cite(23)=1 562 563 ! If ixc<0, cite Marques2012 564 if(dtsets(idtset)%ixc<0 .or. dtsets(idtset)%gwcalctyp>=100)cite(24)=1 565 566 ! If positron/=0 + PAW, cite Wiktor2015 567 if(dtsets(idtset)%positron/=0.and.dtsets(idtset)%usepaw==1)cite(28)=1 568 569 ! If Chebyshev filtering (wfoptalg=1/111), cite Levitt2015 570 if(dtsets(idtset)%wfoptalg==1.or.dtsets(idtset)%wfoptalg==111)cite(29)=1 571 572 ! If vdw_xc==5, 6 or 7 and rfphon/=0 or rfstrs/=0, cite Van Troeye 2016 573 if(dtsets(idtset)%vdw_xc >=5 .and. dtsets(idtset)%vdw_xc <8)then 574 if(dtsets(idtset)%rfphon/=0)cite(30)=1 575 if(dtsets(idtset)%rfstrs/=0)cite(30)=1 576 end if 577 578 ! If BSE interpolation is used, cite Gillet2016 579 if(dtsets(idtset)%bs_interp_mode/=0)cite(31)=1 580 581 ! If effective mass tensor calculation is turned on, cite Laflamme2016 582 if(dtsets(idtset)%efmas/=0)cite(32)=1 583 584 ! If Lanczos-Sternheimer GW is used, cite Laflamme2015 585 if(dtsets(idtset)%optdriver==RUNL_GWLS)cite(33)=1 586 587 ! If electron-phonon effect on electronic structure is computed, cite Ponce2014 and Ponce 2015 588 if(dtsets(idtset)%ieig2rf/=0)cite(34)=1 589 if(dtsets(idtset)%ieig2rf/=0)cite(35)=1 590 591 ! If bootstrap kernel is used with GW, cite Chen2015 592 if (any(dtsets(idtset)%gwgamma == [-3,-4,-5,-6])) cite(36)=1 593 594 ! If rfstrs/=0 or rfelfd/=0 and PAW, cite Martin2019 595 if(dtsets(idtset)%rfstrs/=0.and.dtsets(idtset)%usepaw==1) cite(37)=1 596 if(dtsets(idtset)%rfelfd/=0.and.dtsets(idtset)%usepaw==1) cite(37)=1 597 598 ! If iscf=5 or iscf=15 used, cite Gonze96 599 if(dtsets(idtset)%iscf==5)cite(38)=1 600 if(dtsets(idtset)%iscf==15)cite(38)=1 601 602 ! If lw_flexo/=0 or lw_qdrpl/=0, cite Royo2020 603 if(dtsets(idtset)%lw_flexo/=0)cite(40)=1 604 if(dtsets(idtset)%lw_qdrpl/=0)cite(40)=1 605 606 ! If eph_task==7, cite Brunin2020b 607 if(dtsets(idtset)%eph_task==7 )cite(41)=1 608 609 ! If eph_task==6, cite Miglio2020 610 if(dtsets(idtset)%eph_task==6 )cite(42)=1 611 612 ! If occopt==9, cite Paillard2019 613 if(dtsets(idtset)%occopt==9 )cite(43)=1 614 615 ! If prtnabla>0 and nspinor==, cite Brouwer2021 616 if(dtsets(idtset)%prtnabla>0.and.dtsets(idtset)%nspinor==2.and.dtsets(idtset)%pawspnorb>0 )cite(44)=1 617 618 end do 619 620 !Go through the pseudopotentials 621 do ipsp=1,npsp 622 623 ! If FHI pseudopotential, cite Fuchs 1999 624 if(pspheads(ipsp)%pspcod==6)cite(39)=1 625 ! If psp8, cite Hamann 2013 626 if(pspheads(ipsp)%pspcod==8)cite(27)=1 627 end do 628 629 !------------------------------------------------------------------------------------------- 630 !Assemble the acknowledgment notice 631 632 write(iout, '(30a)' )ch10,& 633 '================================================================================',ch10,ch10,& 634 ' Suggested references for the acknowledgment of ABINIT usage.',ch10,ch10,& 635 ' The users of ABINIT have little formal obligations with respect to the ABINIT group',ch10,& 636 ' (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).',ch10,& 637 ' However, it is common practice in the scientific literature,',ch10,& 638 ' to acknowledge the efforts of people that have made the research possible.',ch10,& 639 ' In this spirit, please find below suggested citations of work written by ABINIT developers,',ch10,& 640 ' corresponding to implementations inside of ABINIT that you have used in the present run.',ch10,& 641 ' Note also that it will be of great value to readers of publications presenting these results,',ch10,& 642 ' to read papers enabling them to understand the theoretical formalism and details',ch10,& 643 ' of the ABINIT implementation.',ch10,& 644 ' For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.' 645 646 ncited=0 647 print_optional=1 648 649 do iprior=20,0,-1 650 do iref=1,nrefs 651 if(cite(iref)==1)then 652 if(priority(iref)==iprior)then 653 if(priority(iref)>0 .or. (priority(iref)==1 .and. ncited<5) .or. (priority(iref)==0 .and. ncited<5)) then 654 ncited=ncited+1 655 cite(iref)=0 656 if(priority(iref)==0 .and. print_optional==1)then 657 print_optional=0 658 write(iout,'(3a)')"-",ch10,'- And optionally:' 659 end if 660 if(len_trim(comment(iref))/=0)then 661 write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref)),ch10,trim(comment(iref)) 662 call wrtout(iout,trim(prep_char(string, "-"))) 663 else 664 write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref)) 665 call wrtout(iout,trim(prep_char(string, "-"))) 666 end if 667 end if 668 end if 669 if(priority(iref)==0 .and. ncited>=5)cite(iref)=0 670 end if 671 end do 672 end do 673 674 !Cleaning 675 ABI_FREE(cite) 676 ABI_FREE(ref) 677 ABI_FREE(comment) 678 ABI_FREE(priority) 679 680 end subroutine out_acknowl