diff --git a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp index 860055b62b..1f7573836a 100644 --- a/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp @@ -174,30 +174,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); - /*if (ljt == LJ12_4) { - - const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; - - } else if (ljt == LJ9_6) { - - const F_FLOAT r3inv = r2inv*sqrt(r2inv); - const F_FLOAT r6inv = r3inv*r3inv; - return r6inv*(lj_1*r3inv - lj_2) * r2inv; - - } else if (ljt == LJ12_6) { - - const double r6inv = r2inv*r2inv*r2inv; - return r6inv*(lj_1*r6inv - lj_2) * r2inv; - - } else if (ljt == LJ12_5) { - - const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); - const F_FLOAT r7inv = r5inv*r2inv; - return r5inv*(lj_1*r7inv - lj_2) * r2inv; - - } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); @@ -225,18 +201,14 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c if (ljt == LJ12_4) { const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; - } else if (ljt == LJ9_6) { const F_FLOAT r3inv = r2inv*sqrt(r2inv); const F_FLOAT r6inv = r3inv*r3inv; return r6inv*(lj_3*r3inv - lj_4) - offset; - } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; return r6inv*(lj_3*r6inv - lj_4) - offset; - } else if (ljt == LJ12_5) { const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); const F_FLOAT r7inv = r5inv*r2inv; @@ -257,44 +229,6 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j, const int& /*itype*/, const int& /*jtype*/, const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { -/* - - r2inv = 1.0 / rsq; - const int ljt = lj_type[itype][jtype]; - - if (rsq < cut_coulsq) { - if (!ncoultablebits || rsq <= tabinnersq) { - r = sqrt(rsq); - grij = g_ewald * r; - expm2 = exp(-grij * grij); - t = 1.0 / (1.0 + EWALD_P * grij); - erfc = t * (A1 + t * (A2 + t * (A3 + t * (A4 + t * A5)))) * expm2; - prefactor = qqrd2e * qtmp * q[j] / r; - forcecoul = prefactor * (erfc + EWALD_F * grij * expm2); - if (EFLAG) ecoul = prefactor * erfc; - if (factor_coul < 1.0) { - forcecoul -= (1.0 - factor_coul) * prefactor; - if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor; - } - } else { - union_int_float_t rsq_lookup; - rsq_lookup.f = rsq; - itable = rsq_lookup.i & ncoulmask; - itable >>= ncoulshiftbits; - fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; - table = ftable[itable] + fraction * dftable[itable]; - forcecoul = qtmp * q[j] * table; - if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] + fraction * detable[itable]); - if (factor_coul < 1.0) { - table = ctable[itable] + fraction * dctable[itable]; - prefactor = qtmp * q[j] * table; - forcecoul -= (1.0 - factor_coul) * prefactor; - if (EFLAG) ecoul -= (1.0 - factor_coul) * prefactor; - } - } - } -*/ - if (Specialisation::DoTable && rsq > tabinnersq) { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; diff --git a/src/KOKKOS/pair_lj_spica_kokkos.cpp b/src/KOKKOS/pair_lj_spica_kokkos.cpp index a6a31b31a2..70376d1f63 100644 --- a/src/KOKKOS/pair_lj_spica_kokkos.cpp +++ b/src/KOKKOS/pair_lj_spica_kokkos.cpp @@ -147,30 +147,6 @@ compute_fpair(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c const F_FLOAT lj_1 = (STACKPARAMS?m_params[itype][jtype].lj1:params(itype,jtype).lj1); const F_FLOAT lj_2 = (STACKPARAMS?m_params[itype][jtype].lj2:params(itype,jtype).lj2); - /*if (ljt == LJ12_4) { - - const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_1*r4inv*r4inv - lj_2) * r2inv; - - } else if (ljt == LJ9_6) { - - const F_FLOAT r3inv = r2inv*sqrt(r2inv); - const F_FLOAT r6inv = r3inv*r3inv; - return r6inv*(lj_1*r3inv - lj_2) * r2inv; - - } else if (ljt == LJ12_6) { - - const double r6inv = r2inv*r2inv*r2inv; - return r6inv*(lj_1*r6inv - lj_2) * r2inv; - - } else if (ljt == LJ12_5) { - - const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); - const F_FLOAT r7inv = r5inv*r2inv; - return r5inv*(lj_1*r7inv - lj_2) * r2inv; - - } - if (ljt!=LJ12_4 && ljt!=LJ9_6 && ljt!=LJ12_6 && ljt!=LJ12_5) return 0.0;*/ const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); @@ -194,18 +170,14 @@ compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j, const int& itype, c if (ljt == LJ12_4) { const F_FLOAT r4inv=r2inv*r2inv; - return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; - } else if (ljt == LJ9_6) { const F_FLOAT r3inv = r2inv*sqrt(r2inv); const F_FLOAT r6inv = r3inv*r3inv; return r6inv*(lj_3*r3inv - lj_4) - offset; - } else if (ljt == LJ12_6) { const double r6inv = r2inv*r2inv*r2inv; return r6inv*(lj_3*r6inv - lj_4) - offset; - } else if (ljt == LJ12_5) { const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); const F_FLOAT r7inv = r5inv*r2inv;