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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2539 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-27 15:33:31 +00:00
parent 79c8a686ba
commit eccb3ec8db
1 changed files with 20 additions and 5 deletions
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25
src/ASPHERE/pair_resquared.cpp
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@ -475,7 +475,6 @@ void PairRESquared::read_restart(FILE *fp)
void PairRESquared::write_restart_settings(FILE *fp)
{
fwrite(&cut_global,sizeof(double),1,fp);
fwrite(&offset_flag,sizeof(int),1,fp);
fwrite(&mix_flag,sizeof(int),1,fp);
}
@ -488,11 +487,9 @@ void PairRESquared::read_restart_settings(FILE *fp)
int me = comm->me;
if (me == 0) {
fread(&cut_global,sizeof(double),1,fp);
fread(&offset_flag,sizeof(int),1,fp);
fread(&mix_flag,sizeof(int),1,fp);
}
MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
}
@ -871,6 +868,24 @@ double PairRESquared::resquared_lj(const int i, const int j,
double fwae[3]; // -fourw'*aTe
double p[3]; // lA*rhat
// distance of closest approach correction
double aTs[3][3]; // A1'*S1^2
double gamma[3][3]; // A1'*S1^2*A
double lAtwo[3][3][3]; // A1'*S1^2*wi.lA
double scorrect[3];
double half_sigma=sigma[type[i]][type[j]] / 2.0;
scorrect[0] = shape[type[i]][0]+half_sigma;
scorrect[1] = shape[type[i]][1]+half_sigma;
scorrect[2] = shape[type[i]][2]+half_sigma;
scorrect[0] = scorrect[0] * scorrect[0] / 2.0;
scorrect[1] = scorrect[1] * scorrect[1] / 2.0;
scorrect[2] = scorrect[2] * scorrect[2] / 2.0;
MathExtra::transpose_times_diag3(wi.A,scorrect,aTs);
MathExtra::times3(aTs,wi.A,gamma);
for (int ii=0; ii<3; ii++)
MathExtra::times3(aTs,wi.lA[ii],lAtwo[ii]);
rnorm=sqrt(rsq);
rhat[0] = r[0]/rnorm;
rhat[1] = r[1]/rnorm;
@ -878,7 +893,7 @@ double PairRESquared::resquared_lj(const int i, const int j,
// energy
MathExtra::mldivide3(wi.gamma,rhat,s,error);
MathExtra::mldivide3(gamma,rhat,s,error);
sigma12 = 1.0/sqrt(0.5*MathExtra::dot3(s,rhat));
double temp[3][3];
MathExtra::times3(wi.aTe,wi.A,temp);
@ -957,7 +972,7 @@ double PairRESquared::resquared_lj(const int i, const int j,
double tempv[3];
MathExtra::times_column3(wi.lA[i],w,tempv);
dchi = -MathExtra::dot3(fwae,tempv);
MathExtra::times_column3(wi.lAtwo[i],spr,tempv);
MathExtra::times_column3(lAtwo[i],spr,tempv);
dh12 = -MathExtra::dot3(s,tempv);
dUa = pbsu*dchi-dh12*dspu;