Loading src/MANYBODY/pair_eam.cpp +9 −8 Original line number Diff line number Diff line Loading @@ -488,6 +488,7 @@ void PairEAM::file2array() { int i,j,k,m,n; int ntypes = atom->ntypes; double sixth = 1.0/6.0; // determine max function params from all active funcfl files // active means some element is pointing at it via map Loading Loading @@ -540,10 +541,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); frho[n][m] = cof1*file->frho[k-1] + cof2*file->frho[k] + cof3*file->frho[k+1] + cof4*file->frho[k+2]; } Loading Loading @@ -587,10 +588,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); rhor[n][m] = cof1*file->rhor[k-1] + cof2*file->rhor[k] + cof3*file->rhor[k+1] + cof4*file->rhor[k+2]; } Loading Loading @@ -636,10 +637,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); zri = cof1*ifile->zr[k-1] + cof2*ifile->zr[k] + cof3*ifile->zr[k+1] + cof4*ifile->zr[k+2]; Loading @@ -649,10 +650,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); zrj = cof1*jfile->zr[k-1] + cof2*jfile->zr[k] + cof3*jfile->zr[k+1] + cof4*jfile->zr[k+2]; Loading Loading
src/MANYBODY/pair_eam.cpp +9 −8 Original line number Diff line number Diff line Loading @@ -488,6 +488,7 @@ void PairEAM::file2array() { int i,j,k,m,n; int ntypes = atom->ntypes; double sixth = 1.0/6.0; // determine max function params from all active funcfl files // active means some element is pointing at it via map Loading Loading @@ -540,10 +541,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); frho[n][m] = cof1*file->frho[k-1] + cof2*file->frho[k] + cof3*file->frho[k+1] + cof4*file->frho[k+2]; } Loading Loading @@ -587,10 +588,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); rhor[n][m] = cof1*file->rhor[k-1] + cof2*file->rhor[k] + cof3*file->rhor[k+1] + cof4*file->rhor[k+2]; } Loading Loading @@ -636,10 +637,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); zri = cof1*ifile->zr[k-1] + cof2*ifile->zr[k] + cof3*ifile->zr[k+1] + cof4*ifile->zr[k+2]; Loading @@ -649,10 +650,10 @@ void PairEAM::file2array() k = MAX(k,2); p -= k; p = MIN(p,2.0); cof1 = -0.166666667*p*(p-1.0)*(p-2.0); cof1 = -sixth*p*(p-1.0)*(p-2.0); cof2 = 0.5*(p*p-1.0)*(p-2.0); cof3 = -0.5*p*(p+1.0)*(p-2.0); cof4 = 0.166666667*p*(p*p-1.0); cof4 = sixth*p*(p*p-1.0); zrj = cof1*jfile->zr[k-1] + cof2*jfile->zr[k] + cof3*jfile->zr[k+1] + cof4*jfile->zr[k+2]; Loading
