Commit 0f76bbc7 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

replace rsq_lookup.f with rsq when computing the interpolation fraction for lookup tables 

this avoids truncation for rsq to single precision without need and thus should improve accuracy
parent 62dea1bb

src/CLASS2/pair_lj_class2_coul_long.cpp

+2 −2
Original line number Diff line number Diff line
@@ -141,7 +141,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag) 
            rsq_lookup.f = rsq;

            itable = rsq_lookup.i & ncoulmask;

            itable >>= ncoulshiftbits;

            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

            fraction = (rsq - rtable[itable]) * drtable[itable];

            table = ftable[itable] + fraction*dftable[itable];

            forcecoul = qtmp*q[j] * table;

            if (factor_coul < 1.0) {
@@ -504,7 +504,7 @@ double PairLJClass2CoulLong::single(int i, int j, int itype, int jtype, 
      rsq_lookup.f = rsq;

      itable = rsq_lookup.i & ncoulmask;

      itable >>= ncoulshiftbits;

      fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

      fraction = (rsq - rtable[itable]) * drtable[itable];

      table = ftable[itable] + fraction*dftable[itable];

      forcecoul = atom->q[i]*atom->q[j] * table;

      if (factor_coul < 1.0) {

src/CORESHELL/pair_born_coul_long_cs.cpp

+1 −1
Original line number Diff line number Diff line
@@ -145,7 +145,7 @@ void PairBornCoulLongCS::compute(int eflag, int vflag) 
            rsq_lookup.f = rsq;

            itable = rsq_lookup.i & ncoulmask;

            itable >>= ncoulshiftbits;

            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

            fraction = (rsq - rtable[itable]) * drtable[itable];

            table = ftable[itable] + fraction*dftable[itable];

            forcecoul = qtmp*q[j] * table;

            if (factor_coul < 1.0) {

src/CORESHELL/pair_buck_coul_long_cs.cpp

+1 −1
Original line number Diff line number Diff line
@@ -145,7 +145,7 @@ void PairBuckCoulLongCS::compute(int eflag, int vflag) 
            rsq_lookup.f = rsq;

            itable = rsq_lookup.i & ncoulmask;

            itable >>= ncoulshiftbits;

            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

            fraction = (rsq - rtable[itable]) * drtable[itable];

            table = ftable[itable] + fraction*dftable[itable];

            forcecoul = qtmp*q[j] * table;

            if (factor_coul < 1.0) {

src/CORESHELL/pair_coul_long_cs.cpp

+1 −1
Original line number Diff line number Diff line
@@ -143,7 +143,7 @@ void PairCoulLongCS::compute(int eflag, int vflag) 
          rsq_lookup.f = rsq;

          itable = rsq_lookup.i & ncoulmask;

          itable >>= ncoulshiftbits;

          fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

          fraction = (rsq - rtable[itable]) * drtable[itable];

          table = ftable[itable] + fraction*dftable[itable];

          forcecoul = scale[itype][jtype] * qtmp*q[j] * table;

          if (factor_coul < 1.0) {

src/CORESHELL/pair_lj_cut_coul_long_cs.cpp

+2 −2
Original line number Diff line number Diff line
@@ -151,7 +151,7 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag) 
            rsq_lookup.f = rsq;

            itable = rsq_lookup.i & ncoulmask;

            itable >>= ncoulshiftbits;

            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

            fraction = (rsq - rtable[itable]) * drtable[itable];

            table = ftable[itable] + fraction*dftable[itable];

            forcecoul = qtmp*q[j] * table;

            if (factor_coul < 1.0) {
@@ -481,7 +481,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag) 
            rsq_lookup.f = rsq;

            itable = rsq_lookup.i & ncoulmask;

            itable >>= ncoulshiftbits;

            fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];

            fraction = (rsq - rtable[itable]) * drtable[itable];

            table = ftable[itable] + fraction*dftable[itable];

            forcecoul = qtmp*q[j] * table;

            if (factor_coul < 1.0) {

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