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make cast to double precision explicit

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This commit is contained in:
Axel Kohlmeyer
2025-06-28 02:17:25 -04:00
parent 109aec74ea
commit bd98354691
9 changed files with 17 additions and 17 deletions
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4
src/KOKKOS/pair_buck_coul_long_kokkos.cpp
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@ -202,7 +202,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -241,7 +241,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_coul_long_kokkos.cpp
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@ -170,7 +170,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -209,7 +209,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
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@ -224,7 +224,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -261,7 +261,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_lj_charmmfsw_coul_long_kokkos.cpp
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@ -233,7 +233,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -270,7 +270,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
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@ -188,7 +188,7 @@ compute_fcoul(const F_FLOAT &rsq, const int &/*i*/, const int &j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -247,7 +247,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
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@ -185,7 +185,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -242,7 +242,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_lj_expand_coul_long_kokkos.cpp
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@ -194,7 +194,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -253,7 +253,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

4
src/KOKKOS/pair_lj_spica_coul_long_kokkos.cpp
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@ -236,7 +236,7 @@ compute_fcoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable]; const F_FLOAT table = d_ftable[itable] + fraction*d_dftable[itable];
F_FLOAT forcecoul = qtmp*q[j] * table; F_FLOAT forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {
@ -274,7 +274,7 @@ compute_ecoul(const F_FLOAT& rsq, const int& /*i*/, const int&j,
union_int_float_t rsq_lookup; union_int_float_t rsq_lookup;
rsq_lookup.f = rsq; rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits; const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const F_FLOAT fraction = (rsq_lookup.f - d_rtable[itable]) * d_drtable[itable]; const F_FLOAT fraction = ((F_FLOAT)rsq_lookup.f - d_rtable[itable]) * d_drtable[itable];
const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable]; const F_FLOAT table = d_etable[itable] + fraction*d_detable[itable];
F_FLOAT ecoul = qtmp*q[j] * table; F_FLOAT ecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) { if (factor_coul < 1.0) {

2
src/KSPACE/pair_lj_long_tip4p_long.cpp
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@ -1231,7 +1231,7 @@ void PairLJLongTIP4PLong::compute_outer(int eflag, int vflag)
union_int_float_t t; union_int_float_t t;
t.f = rsq; t.f = rsq;
const int k = (t.i & ncoulmask) >> ncoulshiftbits; const int k = (t.i & ncoulmask) >> ncoulshiftbits;
double f = (t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j]; double f = ((double)t.f-rtable[k])*drtable[k], qiqj = qtmp*q[j];
if (ni == 0) { if (ni == 0) {
forcecoul = qiqj*(ftable[k]+f*dftable[k]); forcecoul = qiqj*(ftable[k]+f*dftable[k]);
if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]); if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]);