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This commit is contained in:
Navraj Lalli
2024-08-21 11:32:18 +01:00
parent 6dd45ccfdb
commit c2e4816717
1 changed files with 4 additions and 2 deletions
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6
src/REAXFF/fix_qtpie_reaxff.cpp
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@ -13,7 +13,9 @@
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Navraj S Lalli & Efstratios M Kritikos (Imperial College London)
Contributing authors:
Navraj S Lalli (Imperial College London)
Efstratios M Kritikos (California Institute of Technology)
------------------------------------------------------------------------- */
#include "fix_qtpie_reaxff.h"
@ -1158,7 +1160,7 @@ void FixQtpieReaxFF::calc_chi_eff()
// use integral pre-screening for overlap calculations
const double emin = find_min(gauss_exp,ntypes+1);
const double dist_cutoff = sqrt(pow(emin,-1.)*log(pow(M_PI/(2.*emin),3.)*pow(10.,2.*KSCREEN)));
const double dist_cutoff = sqrt(pow(emin,-1.0)*log(pow(M_PI/(2.0*emin),3.0)*pow(10.0,2.0*KSCREEN)));
const double comm_cutoff = MAX(neighbor->cutneighmax,comm->cutghostuser);
if(comm_cutoff < dist_cutoff/ANG_TO_BOHRRAD) {