TABLE OF CONTENTS
ABINIT/out_acknowl [ Functions ]
NAME
out_acknowl
FUNCTION
Echo acknowledgments for the ABINIT code.
COPYRIGHT
Copyright (C) 2009-2018 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 .
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
PARENTS
abinit
CHILDREN
wrtout
SOURCE
35 #if defined HAVE_CONFIG_H 36 #include "config.h" 37 #endif 38 39 #include "abi_common.h" 40 41 subroutine out_acknowl(dtsets,iout,ndtset_alloc,npsp,pspheads) 42 43 use defs_basis 44 use defs_datatypes 45 use defs_abitypes 46 use m_profiling_abi 47 48 use m_fstrings, only : prep_dash 49 50 !This section has been created automatically by the script Abilint (TD). 51 !Do not modify the following lines by hand. 52 #undef ABI_FUNC 53 #define ABI_FUNC 'out_acknowl' 54 use interfaces_14_hidewrite 55 !End of the abilint section 56 57 implicit none 58 59 !Arguments ------------------------------------ 60 !scalars 61 integer,intent(in) :: iout,npsp,ndtset_alloc 62 type(pspheader_type),intent(in) :: pspheads(npsp) 63 !arrays 64 type(dataset_type),intent(in) :: dtsets(0:ndtset_alloc) 65 66 !Local variables------------------------------- 67 integer :: idtset,iprior,iref,ncited,nrefs,ipsp,print_optional 68 integer, allocatable :: cite(:),priority(:) 69 character(len=750), allocatable :: ref(:) 70 character(len=500), allocatable :: comment(:) 71 character(len=500+750) :: string 72 73 ! ************************************************************************* 74 75 !Allocate and initialize, for each possible reference, the flag for citation, 76 !the priority of the citation, the reference, and the comment. 77 nrefs=40 78 ABI_ALLOCATE(cite,(nrefs)) 79 ABI_ALLOCATE(ref,(nrefs)) 80 ABI_ALLOCATE(comment,(nrefs)) 81 82 ABI_ALLOCATE(priority,(nrefs)) 83 !The highest, the best, except that one from -1 and -2 should be cited. 84 !0 means, cite if there are less than five papers total, otherwise forget, and any case, mention that it is optional. 85 !1-19 means specific papers, that must be cited. However, they might not appear in the top list of papers. 86 !20 means papers that should appear in the top list (usually, the most specific papers). 87 88 ref(:)=' ' 89 comment(:)=' ' 90 cite(:)=0 91 priority(:)=0 92 93 ref(1)=' Recent developments in the ABINIT software package.'//ch10//& 94 & ' Computer Phys. Comm. 205, 106 (2016).'//ch10//& 95 & ' X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,'//ch10//& 96 & ' C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval'//ch10//& 97 & ' D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,'//ch10//& 98 & ' B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,'//ch10//& 99 & ' Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,'//ch10//& 100 & ' A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,'//ch10 101 ref(1)=trim(ref(1))//& 102 & ' M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,'//ch10//& 103 & ' A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,'//ch10//& 104 & ' M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,'//ch10//& 105 & ' B.Xue, A.Zhou, J.W.Zwanziger.' 106 comment(1)=' Comment : the fourth generic paper describing the ABINIT project.'//ch10//& 107 & ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//& 108 & ' is available at https://www.abinit.org/about/ABINIT16.pdf .'//ch10//& 109 & ' The licence allows the authors to put it on the Web.' 110 priority(1)=3 111 112 ref(2)=' ABINIT : First-principles approach of materials and nanosystem properties.'//ch10//& 113 & ' Computer Phys. Comm. 180, 2582-2615 (2009).'//ch10//& 114 & ' X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,'//ch10//& 115 & ' D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi'//ch10//& 116 & ' S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,'//ch10//& 117 & ' M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,'//ch10//& 118 & ' M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger' 119 comment(2)=' Comment : the third generic paper describing the ABINIT project.'//ch10//& 120 & ' Note that a version of this paper, that is not formatted for Computer Phys. Comm. '//ch10//& 121 & ' is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .'//ch10//& 122 & ' The licence allows the authors to put it on the Web.' 123 priority(2)=2 124 125 ref(3)=' A brief introduction to the ABINIT software package.'//ch10//& 126 & ' Z. Kristallogr. 220, 558-562 (2005).'//ch10//& 127 & ' X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,'//ch10//& 128 & ' M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,'//ch10//& 129 & ' L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.' 130 comment(3)=' Comment : the second generic paper describing the ABINIT project. Note that this paper'//ch10//& 131 & ' should be cited especially if you are using the GW part of ABINIT, as several authors'//ch10//& 132 & ' of this part are not in the list of authors of the first or third paper.'//ch10//& 133 & ' The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.'//ch10//& 134 & ' Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,'//ch10//& 135 & ' the licence allows the authors to put it on the Web).' 136 priority(3)=1 137 138 ref(4)=' First-principles computation of material properties : the ABINIT software project. '//ch10//& 139 & ' X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,'//ch10//& 140 & ' M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.'//ch10//& 141 & ' Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7' 142 comment(4)=' Comment : the original paper describing the ABINIT project.' 143 priority(4)=0 144 145 ref(5)=' Towards a potential-based conjugate gradient algorithm for order-N self-consistent'//ch10//& 146 & ' total energy calculations.'//ch10//& 147 & ' X. Gonze, Phys. Rev. B 54, 4383 (1996).' 148 comment(5)=' Comment : The potential-based conjugate-gradient algorithm, used when iscf=5, is not published.'//ch10//& 149 & ' However, many elements of this algorithm have been explained in the paper above.' 150 priority(5)=0 151 152 ref(6)=' First-principles responses of solids to atomic displacements and homogeneous electric fields:,'//ch10//& 153 & ' implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).' 154 comment(6)=' Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.' 155 priority(6)=3 156 157 ref(7)=' Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,'//ch10//& 158 & ' interatomic force constants from density-functional perturbation theory,'//ch10//& 159 & ' X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).' 160 comment(7)=' Comment : Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.' 161 priority(7)=3 162 163 ref(8)=' Metric tensor formulation of strain in density-functional perturbation theory, '//ch10//& 164 & ' D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).' 165 comment(8)=' Comment : Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.' 166 priority(8)=20 167 168 ref(9)=' Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems, '//ch10//& 169 & ' using density-functional theory.'//ch10//& 170 & ' M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).' 171 comment(9)=' Comment : Some pseudopotential generated using the FHI code were used.' 172 priority(9)=3 173 174 ref(10)=' Nonlinear optical susceptibilities, Raman efficiencies, and electrooptic tensors'//ch10//& 175 & ' from first principles density functional theory.'//ch10//& 176 & ' M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).' 177 comment(10)=' Comment : to be cited for non-linear response calculations, with optdriver=5.' 178 priority(10)=20 179 180 ref(11)=' Effect of self-consistency on quasiparticles in solids'//ch10//& 181 & ' F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006).' 182 comment(11)=' Comment : in case gwcalctyp >= 10.' 183 priority(11)=18 184 185 ref(12)=' Accurate GW self-energies in a plane-wave basis using only a few empty states:'//ch10//& 186 & ' towards large systems. F. Bruneval, X. Gonze, Phys. Rev. B 78, 085125 (2008).' 187 comment(12)=' Comment : to be cited for non-vanishing gwcomp. Strong suggestion to cite this paper in your publications.' 188 priority(12)=20 189 190 ref(13)=' Large scale ab initio calculations based on three levels of parallelization'//ch10//& 191 & ' F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).' 192 comment(13)=' Comment : in case LOBPCG algorithm is used (wfoptalg=4/14).'//ch10//& 193 & ' Strong suggestion to cite this paper in your publications.'//ch10//& 194 & ' This paper is also available at http://www.arxiv.org/abs/0707.3405' 195 priority(13)=10 196 197 ref(14)=' Implementation of the Projector Augmented-Wave Method in the ABINIT code.'//ch10//& 198 & ' M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).' 199 comment(14)=' Comment : PAW calculations. Strong suggestion to cite this paper.' 200 priority(14)=15 201 202 ref(15)=' Gamma and beta cerium: LDA+U calculations of ground-state parameters.'//ch10//& 203 & ' B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).' 204 comment(15)=' Comment : LDA+U calculations, usepawu/=0. Strong suggestion to cite this paper.' 205 priority(15)=18 206 207 ref(16)=' Preconditioning of self-consistent-field cycles in density functional theory : the extrapolar method'//ch10//& 208 & ' P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).' 209 comment(16)=' Comment : to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.' 210 priority(16)=10 211 212 ref(17)=' Sharing electronic structure and crystallographic data with ETSF_IO'//ch10//& 213 & ' D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze,'//ch10//& 214 & ' Comput. Physics Communications 179, 748 (2008).' 215 comment(17)=' Comment : to be cited in case the ETSF_IO file format is used, i.e. iomode=3.' 216 priority(17)=20 217 218 ref(18)=' Daubechies wavelets as a basis set for density functional pseudopotential calculations.'//ch10//& 219 & ' L. Genovese, A. Neelov, S. Goedecker, T. Deutsch, S.A. Ghasemi, A. Willand,'// & 220 & ' D. Caliste, O. Zilberberg, M. Rayson, A. Bergman et R. Schneider,'//ch10//& 221 & ' J. Chem. Phys. 129, 014109 (2008).' 222 comment(18)=' Comment : to be cited in case BigDFT project is used, i.e. usewvl=1.' 223 priority(18)=5 224 225 ref(19)=' Calculations of the transport properties within the PAW formalism.'//ch10//& 226 & ' S. Mazevet, M. Torrent, V. Recoules, F. Jollet,'// & 227 & ' High Energy Density Physics, 6, 84-88 (2010).' 228 comment(19)=' Comment : to be cited in case output for transport properties calculation within PAW is used,'//ch10//& 229 & ' i.e. prtnabla>0 and usepaw=1.' 230 priority(19)=20 231 232 ref(20)=' Plane-wave based electronic strcture calculations for correlated materials.'//ch10//& 233 & ' using dynamical mean-field theory and projected local orbitals,'//ch10// & 234 & ' B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,'//ch10// & 235 & ' Phys. Rev. B 77, 205112 (2008).' 236 comment(20)=' Comment : to be cited in case the computation of overlap operator'// & 237 & ' for Wannier90 interface within PAW is used,'//ch10//& 238 & ' i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions' 239 priority(20)=19 240 241 ref(21)=' First-principles calculation of electric field gradients in metals, semiconductors, and insulators.'//ch10//& 242 & ' J.W. Zwanziger, M. Torrent,'// & 243 & ' Applied Magnetic Resonance 33, 447-456 (2008).' 244 comment(21)=' Comment : to be cited in case the computation of electric field gradient is used, i.e. prtefg>0 and usepaw=1.' 245 priority(21)=20 246 247 ref(22)=' Computation of Moessbauer isomer shifts from first principles.'//ch10//& 248 & ' J.W. Zwanziger, '// & 249 & ' J. Phys. Conden. Matt. 21, 15024-15036 (2009).' 250 comment(22)=' Comment : to be cited in case the computation of Fermi contact'// & 251 & ' interactions for isomer shifts, i.e. prtfc=1 and usepaw=1.' 252 priority(22)=20 253 254 ref(23)=' Projector augmented-wave approach to density-functional perturbation theory.'//ch10//& 255 & ' C. Audouze, F. Jollet, M. Torrent and X. Gonze,'// & 256 & ' Phys. Rev. B 73, 235101 (2006).'//ch10// & 257 & ' Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms'//ch10//& 258 & ' at the density-functional perturbation theory level.'//ch10//& 259 & ' C. Audouze, F. Jollet, M. Torrent and X. Gonze,'// & 260 & ' Phys. Rev. B 78, 035105 (2008).' 261 comment(23)=' Comment : to be cited in case the computation of response function'// & 262 & ' with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.'//ch10// & 263 & ' Strong suggestion to cite these papers.' 264 priority(23)=16 265 266 ref(24)=' Libxc: A library of exchange and correlation functionals for density functional theory.'//ch10//& 267 & ' M.A.L. Marques, M.J.T. Oliveira, T. Burnus,'// & 268 & ' Computer Physics Communications 183, 2227 (2012).' 269 comment(24)=' Comment : to be cited when LibXC is used (negative value of ixc)'//ch10// & 270 & ' Strong suggestion to cite this paper.' 271 priority(24)=12 272 273 ref(25)=' A self-consistent DFT + DMFT scheme in the projector augmented wave method: '//ch10//& 274 & ' applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,'//ch10//& 275 & ' B. Amadon,'// & 276 & ' J. Phys.: Condens. Matter 24 075604 (2012).' 277 comment(25)=' Comment : Describes the self-consistent implementation of DFT+DMFT in PAW' 278 priority(25)=20 279 280 ref(26)=' Screened Coulomb interaction calculations: cRPA implementation and applications '//ch10//& 281 & ' to dynamical screening and self-consistency in uranium dioxide and cerium'//ch10// & 282 & ' B. Amadon, T. Applencourt and F. Bruneval '// & 283 & ' Phys. Rev. B 89, 125110 (2014).' 284 comment(26)=' Comment : Describes the cRPA implementation of the screened Coulomb interaction in PAW' 285 priority(26)=20 286 287 ref(27)= ' Optimized norm-conserving Vanderbilt pseudopotentials.'//ch10//& 288 & ' D.R. Hamann, Phys. Rev. B 88, 085117 (2013).' 289 comment(27)=' Comment: Some pseudopotential generated using the ONCVPSP code were used.' 290 priority(27)=3 291 292 ref(28)= ' Two-component density functional theory within the projector augmented-wave approach:'//ch10//& 293 & ' Accurate and self-consistent computations of positron lifetimes and momentum distributions'//ch10//& 294 & ' J. Wiktor, G. Jomard and M. Torrent, Phys. Rev. B 92, 125113 (2015).' 295 comment(28)=' Comment : to be cited in case the computation of electron-positron'// & 296 & ' annihilation properties within the 2-component DFT, i.e. positron/=0.'//ch10// & 297 & ' Strong suggestion to cite this paper.' 298 priority(28)=20 299 300 ref(29)= ' Parallel eigensolvers in plane-wave Density Functional Theory'//ch10//& 301 & ' A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).' 302 comment(29)=' Comment : in case Chebyshev Filtering algorithm is used (wfoptalg=1).'//ch10//& 303 & ' Strong suggestion to cite this paper in your publications.' 304 priority(29)=16 305 306 ref(30)= ' Interatomic force constants including the DFT-D dispersion contribution'//ch10//& 307 & ' B. Van Troeye, M. Torrent, and X. Gonze. Phys. Rev. B93, 144304 (2016)' 308 comment(30)=' Comment : in case one of the Van der Waals DFT-D functionals are used with DFPT (dynamical matrices).'//ch10//& 309 & ' Strong suggestion to cite this paper in your publications.' 310 priority(30)=20 311 312 ref(31)= ' Efficient on-the-fly interpolation technique for Bethe-Salpeter calculations of optical spectra'//ch10//& 313 & ' Y. Gillet, M. Giantomassi, and X. Gonze. Computer Physics Communications 203, 83 (2016)' 314 comment(31)=' Comment : in case an interpolation technique is combined with Haydock recursion.'//ch10//& 315 & ' Strong suggestion to cite this paper in your publications.' 316 priority(31)=20 317 318 ref(32)= ' Precise effective masses from density functional perturbation theory'//ch10//& 319 & ' J. Laflamme Janssen, Y. Gillet, S. Ponce, A. Martin, M. Torrent, and X. Gonze. Phys. Rev. B XX, YY (2016)' 320 comment(32)=' Comment : in case the DFPT prediction of effective masses is used.'//ch10//& 321 & ' Strong suggestion to cite this paper in your publications.' 322 priority(32)=20 323 324 ref(33)= ' Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body G0W0 implementations'//ch10//& 325 & ' J. Laflamme Janssen, B. Rousseau and M. Cote. Phys. Rev. B 91, 125120 (2015)' 326 comment(33)=' Comment : in case the Lanczos-Sternheimer approach to GW is used.'//ch10//& 327 & ' Strong suggestion to cite this paper in your publications.' 328 priority(33)=20 329 330 ref(34)= ' Verification of first-principles codes: Comparison of total energies, phonon frequencies,'//ch10//& 331 & ' electron--phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo'//ch10//& 332 & ' S. Ponce, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. Cote and X. Gonze.'//& 333 & ' Computational Material Science 83, 341 (2014)' 334 comment(34)=& 335 & ' Comment : the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).'//ch10//& 336 & ' Strong suggestion to cite this paper in your publications.' 337 priority(34)=20 338 339 ref(35)= ' Temperature dependence of the electronic structure of semiconductors and insulators '//ch10//& 340 & ' S. Ponce, Y. Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015)' 341 comment(35)=& 342 & ' Comment : the temperature-dependence of the electronic structure is computed (or the zero-point renormalisation).'//ch10//& 343 & ' Strong suggestion to cite this paper in your publications.' 344 priority(35)=20 345 346 ref(36)= ' Accurate band gaps of extended systems via efficient vertex corrections in GW '//ch10//& 347 & ' Wei Chen and A. Pasquarello. Phys. Rev. B 92, 041115 (2015)' 348 comment(36)=' Comment : in case the bootstrap kernel (gwgamma -4) is used in GW calculations.'//ch10//& 349 & ' Strong suggestion to cite this paper in your publications.' 350 priority(36)=20 351 352 !--------------------------------------------------------------------------------------------- 353 !Determine the papers to be cited 354 355 !Generic papers, not subject to conditions for citations 356 cite(1:4)=1 357 358 !Go through the datasets 359 do idtset=1,ndtset_alloc 360 361 ! If iscf=5 or iscf=15 used, cite Gonze96 362 if(dtsets(idtset)%iscf==5)cite(5)=1 363 if(dtsets(idtset)%iscf==15)cite(5)=1 364 365 ! If rfphon/=0 or rfelfd/=0, cite Gonze97a 366 if(dtsets(idtset)%rfphon/=0)cite(6)=1 367 if(dtsets(idtset)%rfelfd/=0)cite(6)=1 368 369 ! If rfphon/=0 or rfelfd/=0, cite Gonze97b 370 if(dtsets(idtset)%rfphon/=0)cite(7)=1 371 if(dtsets(idtset)%rfelfd/=0)cite(7)=1 372 373 ! If rfstrs/=0, cite Hamann05 374 if(dtsets(idtset)%rfstrs/=0)cite(8)=1 375 376 ! If optdriver==5, cite Veithen2005 377 if(dtsets(idtset)%optdriver==5)cite(10)=1 378 379 ! If gwcalctyp>=10, cite Bruneval2006 380 if(dtsets(idtset)%gwcalctyp>=10)cite(11)=1 381 382 ! If gwcomp/=0, cite Bruneval2008 383 if(dtsets(idtset)%gwcomp/=0)cite(12)=1 384 385 ! If paral_kgb/=0 and LOBPCG, cite Bottin2008 386 if(dtsets(idtset)%paral_kgb/=0.and.(dtsets(idtset)%wfoptalg==4.or.dtsets(idtset)%wfoptalg==14))cite(13)=1 387 388 ! If ucrpa/=0, cite Amadon2014 389 if(dtsets(idtset)%ucrpa/=0) cite(26)=1 390 391 ! If usedmft/=0, cite Amadon2008b 392 if(dtsets(idtset)%usedmft/=0)cite(20)=1 393 394 ! If usedmft/=0, cite Amadon2012 395 if(dtsets(idtset)%usedmft/=0.and.dtsets(idtset)%nbandkss==0)cite(25)=1 396 397 ! If usepaw/=0, cite Torrent2008 398 if(dtsets(idtset)%usepaw/=0)cite(14)=1 399 400 ! If usepawu/=0, cite Amadon2008 401 if(dtsets(idtset)%usepawu/=0.and.dtsets(idtset)%usedmft==0) cite(15)=1 402 403 ! If iprcel/=0, cite Anglade2008 404 if(dtsets(idtset)%iprcel/=0)cite(16)=1 405 406 ! If iomode==IO_MODE_ETSF, cite Caliste2008 407 if(dtsets(idtset)%iomode==IO_MODE_ETSF)cite(17)=1 408 409 ! If usewvl/=0, cite Genovese2008 410 if(dtsets(idtset)%usewvl/=0)cite(18)=1 411 412 ! If prtnabla/=0, cite Mazevet2010 413 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtnabla>0)cite(19)=1 414 415 ! If prtnabla/=0, cite Amadon2008 416 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtwant==2)cite(20)=1 417 418 ! If prtefg/=0, cite Zwanziger2008 419 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtefg>0)cite(21)=1 420 421 ! If prtfc/=0, cite Zwanziger2009 422 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%prtfc>0)cite(22)=1 423 424 ! If optdriver==1 and usepaw==1, cite Audouze2006 and Audouze2008 425 if(dtsets(idtset)%usepaw==1.and.dtsets(idtset)%optdriver==1)cite(23)=1 426 427 ! If ixc<0, cite Marques2012 428 if(dtsets(idtset)%ixc<0 .or. dtsets(idtset)%gwcalctyp>=100)cite(24)=1 429 430 ! If positron/=0 + PAW, cite Wiktor2015 431 if(dtsets(idtset)%positron/=0.and.dtsets(idtset)%usepaw==1)cite(28)=1 432 433 ! If Chebyshev filtering (wfoptalg=1), cite Levitt2015 434 if(dtsets(idtset)%wfoptalg==1)cite(29)=1 435 436 ! If vdw_xc==5, 6 or 7 and rfphon/=0 or rfstrs/=0, cite Van Troeye 2016 437 if(dtsets(idtset)%vdw_xc >=5 .and. dtsets(idtset)%vdw_xc <8)then 438 if(dtsets(idtset)%rfphon/=0)cite(30)=1 439 if(dtsets(idtset)%rfstrs/=0)cite(30)=1 440 end if 441 442 ! If BSE interpolation is used, cite Gillet2016 443 if(dtsets(idtset)%bs_interp_mode/=0)cite(31)=1 444 445 ! If effective mass tensor calculation is turned on, cite Laflamme2016 446 if(dtsets(idtset)%efmas/=0)cite(32)=1 447 448 ! If Lanczos-Sternheimer GW is used, cite Laflamme2015 449 if(dtsets(idtset)%optdriver==RUNL_GWLS)cite(33)=1 450 451 ! If electron-phonon effect on electronic structure is computed, cite Ponce2014 and Ponce 2015 452 if(dtsets(idtset)%ieig2rf/=0)cite(34)=1 453 if(dtsets(idtset)%ieig2rf/=0)cite(35)=1 454 455 ! If bootstrap kernel is used with GW, cite Chen2015 456 if (any(dtsets(idtset)%gwgamma == [-3,-4,-5,-6])) cite(36)=1 457 458 end do 459 460 !Go through the pseudopotentials 461 do ipsp=1,npsp 462 463 ! If FHI pseudopotential, cite Fuchs 1999 464 if(pspheads(ipsp)%pspcod==6)cite(9)=1 465 ! If psp8, cite Hamann 2013 466 if(pspheads(ipsp)%pspcod==8)cite(27)=1 467 end do 468 469 !------------------------------------------------------------------------------------------- 470 !Assemble the acknowledgment notice 471 472 write(iout, '(30a)' )ch10,& 473 & '================================================================================',ch10,ch10,& 474 & ' Suggested references for the acknowledgment of ABINIT usage.',ch10,ch10,& 475 & ' The users of ABINIT have little formal obligations with respect to the ABINIT group',ch10,& 476 & ' (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).',ch10,& 477 & ' However, it is common practice in the scientific literature,',ch10,& 478 & ' to acknowledge the efforts of people that have made the research possible.',ch10,& 479 & ' In this spirit, please find below suggested citations of work written by ABINIT developers,',ch10,& 480 & ' corresponding to implementations inside of ABINIT that you have used in the present run.',ch10,& 481 & ' Note also that it will be of great value to readers of publications presenting these results,',ch10,& 482 & ' to read papers enabling them to understand the theoretical formalism and details',ch10,& 483 & ' of the ABINIT implementation.',ch10,& 484 & ' For information on why they are suggested, see also https://www.abinit.org/about/?text=acknowledgments.' 485 486 ncited=0 487 print_optional=1 488 489 do iprior=20,0,-1 490 do iref=1,nrefs 491 if(cite(iref)==1)then 492 if(priority(iref)==iprior)then 493 if(priority(iref)>0 .or. & 494 & (priority(iref)==1 .and. ncited<5) .or. (priority(iref)==0 .and. ncited<5)) then 495 ncited=ncited+1 496 cite(iref)=0 497 if(priority(iref)==0 .and. print_optional==1)then 498 print_optional=0 499 write(iout,'(3a)')"-",ch10,'- And optionally:' 500 end if 501 if(len_trim(comment(iref))/=0)then 502 write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref)),ch10,trim(comment(iref)) 503 call wrtout(iout,trim(prep_dash(string))) 504 else 505 write(string, '(2a,i0,4a)')ch10,' [',ncited,']',trim(ref(iref)) 506 call wrtout(iout,trim(prep_dash(string))) 507 end if 508 end if 509 end if 510 if(priority(iref)==0 .and. ncited>=5)cite(iref)=0 511 end if 512 end do 513 end do 514 515 !------------------------------------------------------------------------------------------- 516 !Cleaning 517 518 ABI_DEALLOCATE(cite) 519 ABI_DEALLOCATE(ref) 520 ABI_DEALLOCATE(comment) 521 ABI_DEALLOCATE(priority) 522 523 end subroutine out_acknowl