diff --git a/src/REAXFF/fix_qtpie_reaxff.cpp b/src/REAXFF/fix_qtpie_reaxff.cpp index 22866fc363..427cf837b1 100644 --- a/src/REAXFF/fix_qtpie_reaxff.cpp +++ b/src/REAXFF/fix_qtpie_reaxff.cpp @@ -23,6 +23,7 @@ #include "fix_qtpie_reaxff.h" #include "atom.h" +#include "citeme.h" #include "comm.h" #include "domain.h" #include "error.h" @@ -52,6 +53,19 @@ static constexpr double CONV_TO_EV = 14.4; static constexpr double QSUMSMALL = 0.00001; static constexpr double ANGSTROM_TO_BOHRRADIUS = 1.8897261259; +static const char cite_fix_qtpie_reax[] = + "fix qtpie/reaxff command: \n\n" + "@Article{Kritikos20,\n" + " author = {E. Kritikos and A. Giusti},\n" + " title = {Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution},\n" + " journal = {The Journal of Physical Chemistry A},\n" + " volume = {124},\n" + " number = {51},\n" + " pages = {10705--10716},\n" + " year = {2020},\n" + " publisher = {ACS Publications}\n" + "}\n\n"; + /* ---------------------------------------------------------------------- */ FixQtpieReaxFF::FixQtpieReaxFF(LAMMPS *lmp, int narg, char **arg) : @@ -165,6 +179,8 @@ FixQtpieReaxFF::~FixQtpieReaxFF() void FixQtpieReaxFF::post_constructor() { + if (lmp->citeme) lmp->citeme->add(cite_fix_qtpie_reax); + grow_arrays(atom->nmax); for (int i = 0; i < atom->nmax; i++) for (int j = 0; j < nprev; ++j)