Loading src/KSPACE/pair_lj_long_coul_long.cpp +19 −28 Original line number Diff line number Diff line Loading @@ -500,14 +500,12 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; if (eflag) ecoul = t; } else { // special case } else { // special case r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; if (eflag) ecoul = t-r; } } // table real space else { } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask)>>ncoulshiftbits; Loading @@ -515,15 +513,13 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); } else { // special case } else { // special case t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]); force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f); } } } else force_coul = ecoul = 0.0; } else force_coul = ecoul = 0.0; if (rsq < cut_ljsqi[typej]) { // lj if (order6) { // long-range lj Loading @@ -536,16 +532,14 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej]; } } else { // table real space } else { // table real space union_int_float_t disp_t; disp_t.f = rsq; const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; Loading @@ -554,8 +548,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; Loading Loading @@ -984,8 +977,7 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, r = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; eng += t-r; } else { // table real space } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask) >> ncoulshiftbits; Loading @@ -1002,11 +994,10 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); x2 = a2*exp(-x2)*lj4[itype][jtype]; force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype]; g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2[itype][jtype]; eng += factor_lj*r6inv*lj3[itype][jtype]- g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype]; } else { // cut } else { // cut force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]- lj4[itype][jtype])-offset[itype][jtype]); Loading Loading
src/KSPACE/pair_lj_long_coul_long.cpp +19 −28 Original line number Diff line number Diff line Loading @@ -500,14 +500,12 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s; if (eflag) ecoul = t; } else { // special case } else { // special case r = s*(1.0-special_coul[ni])/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; if (eflag) ecoul = t-r; } } // table real space else { } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask)>>ncoulshiftbits; Loading @@ -515,15 +513,13 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_coul = qiqj*(ftable[k]+f*dftable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); } else { // special case } else { // special case t.f = (1.0-special_coul[ni])*(ctable[k]+f*dctable[k]); force_coul = qiqj*(ftable[k]+f*dftable[k]-t.f); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f); } } } else force_coul = ecoul = 0.0; } else force_coul = ecoul = 0.0; if (rsq < cut_ljsqi[typej]) { // lj if (order6) { // long-range lj Loading @@ -536,16 +532,14 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) (rn*=rn)*lj1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq; if (eflag) evdwl = rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2; } else { // special case } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-g6*((a2+1.0)*a2+0.5)*x2+t*lj4i[typej]; } } else { // table real space } else { // table real space union_int_float_t disp_t; disp_t.f = rsq; const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits; Loading @@ -554,8 +548,7 @@ void PairLJLongCoulLong::compute(int eflag, int vflag) if (ni == 0) { force_lj = (rn*=rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]; if (eflag) evdwl = rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]; } else { // special case } else { // special case double f = special_lj[ni], t = rn*(1.0-f); force_lj = f*(rn *= rn)*lj1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*lj4i[typej]+t*lj2i[typej]; if (eflag) evdwl = f*rn*lj3i[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*lj4i[typej]+t*lj4i[typej]; Loading Loading @@ -984,8 +977,7 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, r = s*(1.0-factor_coul)/r; s *= g_ewald*exp(-x*x); force_coul = (t *= ((((t*A5+A4)*t+A3)*t+A2)*t+A1)*s/x)+EWALD_F*s-r; eng += t-r; } else { // table real space } else { // table real space union_int_float_t t; t.f = rsq; const int k = (t.i & ncoulmask) >> ncoulshiftbits; Loading @@ -1002,11 +994,10 @@ double PairLJLongCoulLong::single(int i, int j, int itype, int jtype, double x2 = g2*rsq, a2 = 1.0/x2, t = r6inv*(1.0-factor_lj); x2 = a2*exp(-x2)*lj4[itype][jtype]; force_lj = factor_lj*(r6inv *= r6inv)*lj1[itype][jtype]- g8*(((6.0*a2+6.0)*a2+3.0)*a2+a2)*x2*rsq+t*lj2[itype][jtype]; g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*lj2[itype][jtype]; eng += factor_lj*r6inv*lj3[itype][jtype]- g6*((a2+1.0)*a2+0.5)*x2+t*lj4[itype][jtype]; } else { // cut } else { // cut force_lj = factor_lj*r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]); eng += factor_lj*(r6inv*(r6inv*lj3[itype][jtype]- lj4[itype][jtype])-offset[itype][jtype]); Loading
