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add citation reminder to fix qtpie/reaxff

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This commit is contained in:
Axel Kohlmeyer
2025-03-12 14:25:58 -04:00
parent 1e819efcf8
commit 9aba2c91c9
1 changed files with 16 additions and 0 deletions
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16
src/REAXFF/fix_qtpie_reaxff.cpp
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@ -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)