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align with non-OpenMP version

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This commit is contained in:
Axel Kohlmeyer
2021-12-03 17:16:08 -05:00
parent 6b28816c11
commit c72771ae1d
2 changed files with 37 additions and 4 deletions
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35
src/OPENMP/pair_sw_mod_omp.cpp
View File

@ -16,13 +16,44 @@
#include "pair_sw_mod_omp.h"
#include "error.h"
#include "math_const.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
PairSWMODOMP::PairSWMODOMP(LAMMPS *lmp) : PairSWOMP(lmp)
{
delta1 = 0.25;
delta2 = 0.35;
}
/* ----------------------------------------------------------------------
global settings
------------------------------------------------------------------------- */
void PairSWMODOMP::settings(int narg, char **arg)
{
// process optional keywords
int iarg = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"maxdelcs") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style command");
delta1 = utils::numeric(FLERR,arg[iarg+1],false,Pointers::lmp);
delta2 = utils::numeric(FLERR,arg[iarg+2],false,Pointers::lmp);
iarg += 3;
if ((delta1 < 0.0) || (delta1 > 1.0) || (delta2 < 0.0) || (delta2 > 1.0) || (delta1 > delta2))
error->all(FLERR,"Illegal values for maxdelcs keyword");
} else error->all(FLERR,"Illegal pair_style command");
}
PairSWOMP::settings(narg-iarg,arg+iarg);
}
/* ---------------------------------------------------------------------- */
void PairSWMODOMP::threebody(Param *paramij, Param *paramik, Param *paramijk,
@ -34,7 +65,6 @@ void PairSWMODOMP::threebody(Param *paramij, Param *paramik, Param *paramijk,
double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
double rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2;
double facang,facang12,csfacang,csfac1,csfac2,factor;
double delta1,delta2,factor;
r1 = sqrt(rsq1);
rinvsq1 = 1.0/rsq1;
@ -53,9 +83,8 @@ void PairSWMODOMP::threebody(Param *paramij, Param *paramik, Param *paramijk,
rinv12 = 1.0/(r1*r2);
cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
delcs = cs - paramijk->costheta;
// Modification to delcs
delta1 = 0.25;
delta2 = 0.35;
if(fabs(delcs) >= delta2) delcs = 0.0;
else if(fabs(delcs) < delta2 && fabs(delcs) > delta1) {
factor = 0.5 + 0.5*cos(MY_PI*(fabs(delcs) - delta1)/(delta2 - delta1));

6
src/OPENMP/pair_sw_mod_omp.h
View File

@ -31,10 +31,14 @@ namespace LAMMPS_NS {
class PairSWMODOMP : public PairSWOMP {
public:
PairSWMODOMP(class LAMMPS *lmp) : PairSWOMP(lmp) {}
PairSWMODOMP(class LAMMPS *);
virtual ~PairSWMODOMP() {}
protected:
double delta1;
double delta2;
void settings(int, char **);
void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, double *,
int, double &);
};