ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

remove commented out code

Browse Source
This commit is contained in:
alphataubio
2024-06-24 17:44:07 -04:00
parent 43bace6748
commit 5442446460
2 changed files with 0 additions and 94 deletions
Download Patch File Download Diff File Expand all files Collapse all files

66
src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
View File

@ -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_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); 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 r4inv=r2inv*r2inv;
const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT r6inv=r2inv*r4inv;
const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); 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) { if (ljt == LJ12_4) {
const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r4inv=r2inv*r2inv;
return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
} else if (ljt == LJ9_6) { } else if (ljt == LJ9_6) {
const F_FLOAT r3inv = r2inv*sqrt(r2inv); const F_FLOAT r3inv = r2inv*sqrt(r2inv);
const F_FLOAT r6inv = r3inv*r3inv; const F_FLOAT r6inv = r3inv*r3inv;
return r6inv*(lj_3*r3inv - lj_4) - offset; return r6inv*(lj_3*r3inv - lj_4) - offset;
} else if (ljt == LJ12_6) { } else if (ljt == LJ12_6) {
const double r6inv = r2inv*r2inv*r2inv; const double r6inv = r2inv*r2inv*r2inv;
return r6inv*(lj_3*r6inv - lj_4) - offset; return r6inv*(lj_3*r6inv - lj_4) - offset;
} else if (ljt == LJ12_5) { } else if (ljt == LJ12_5) {
const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
const F_FLOAT r7inv = r5inv*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 int& /*itype*/, const int& /*jtype*/,
const F_FLOAT& factor_coul, const F_FLOAT& qtmp) const { 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) { if (Specialisation::DoTable && rsq > tabinnersq) {
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;

28
src/KOKKOS/pair_lj_spica_kokkos.cpp
View File

@ -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_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); 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 r4inv=r2inv*r2inv;
const F_FLOAT r6inv=r2inv*r4inv; const F_FLOAT r6inv=r2inv*r4inv;
const F_FLOAT a = ljt==LJ12_4?r4inv:(ljt==LJ12_5?r4inv*sqrt(r2inv):r6inv); 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) { if (ljt == LJ12_4) {
const F_FLOAT r4inv=r2inv*r2inv; const F_FLOAT r4inv=r2inv*r2inv;
return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset; return r4inv*(lj_3*r4inv*r4inv - lj_4) - offset;
} else if (ljt == LJ9_6) { } else if (ljt == LJ9_6) {
const F_FLOAT r3inv = r2inv*sqrt(r2inv); const F_FLOAT r3inv = r2inv*sqrt(r2inv);
const F_FLOAT r6inv = r3inv*r3inv; const F_FLOAT r6inv = r3inv*r3inv;
return r6inv*(lj_3*r3inv - lj_4) - offset; return r6inv*(lj_3*r3inv - lj_4) - offset;
} else if (ljt == LJ12_6) { } else if (ljt == LJ12_6) {
const double r6inv = r2inv*r2inv*r2inv; const double r6inv = r2inv*r2inv*r2inv;
return r6inv*(lj_3*r6inv - lj_4) - offset; return r6inv*(lj_3*r6inv - lj_4) - offset;
} else if (ljt == LJ12_5) { } else if (ljt == LJ12_5) {
const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv); const F_FLOAT r5inv = r2inv*r2inv*sqrt(r2inv);
const F_FLOAT r7inv = r5inv*r2inv; const F_FLOAT r7inv = r5inv*r2inv;