diff --git a/src/DPD-REACT/pair_multi_lucy.cpp b/src/DPD-REACT/pair_multi_lucy.cpp index 0f54a57870..41c9d9fb66 100644 --- a/src/DPD-REACT/pair_multi_lucy.cpp +++ b/src/DPD-REACT/pair_multi_lucy.cpp @@ -37,6 +37,7 @@ #include using namespace LAMMPS_NS; +using MathConst::MY_PI; enum{NONE,RLINEAR,RSQ}; @@ -104,7 +105,6 @@ void PairMultiLucy::compute(int eflag, int vflag) int nlocal = atom->nlocal; int newton_pair = force->newton_pair; - double pi = MathConst::MY_PI; double A_i; double A_j; double fraction_i,fraction_j; @@ -198,7 +198,7 @@ void PairMultiLucy::compute(int eflag, int vflag) evdwl = tb->e[itable] + fraction_i*tb->de[itable]; } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy"); - evdwl *=(pi*cutsq[itype][itype]*cutsq[itype][itype])/84.0; + evdwl *=(MY_PI*cutsq[itype][itype]*cutsq[itype][itype])/84.0; if (evflag) ev_tally(0,0,nlocal,newton_pair, evdwl,0.0,0.0,0.0,0.0,0.0); @@ -733,7 +733,6 @@ void PairMultiLucy::computeLocalDensity() numneigh = list->numneigh; firstneigh = list->firstneigh; - double pi = MathConst::MY_PI; double *rho = atom->rho; // zero out density @@ -766,7 +765,7 @@ void PairMultiLucy::computeLocalDensity() if (rsq < cutsq[itype][jtype]) { double rcut = sqrt(cutsq[itype][jtype]); - factor= (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*(1.0-sqrt(rsq)/rcut)*(1.0-sqrt(rsq)/rcut)*(1.0-sqrt(rsq)/rcut)*(1.0-sqrt(rsq)/rcut); + factor= (84.0/(5.0*MY_PI*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*(1.0-sqrt(rsq)/rcut)*(1.0-sqrt(rsq)/rcut)*(1.0-sqrt(rsq)/rcut)*(1.0-sqrt(rsq)/rcut); rho[i] += factor; if (newton_pair || j < nlocal) { rho[j] += factor; diff --git a/src/DPD-REACT/pair_multi_lucy_rx.cpp b/src/DPD-REACT/pair_multi_lucy_rx.cpp index 64b2b4c7d5..8b348810fd 100644 --- a/src/DPD-REACT/pair_multi_lucy_rx.cpp +++ b/src/DPD-REACT/pair_multi_lucy_rx.cpp @@ -39,6 +39,7 @@ #include using namespace LAMMPS_NS; +using MathConst::MY_PI; enum{NONE,RLINEAR,RSQ}; @@ -127,7 +128,6 @@ void PairMultiLucyRX::compute(int eflag, int vflag) double *uCG = atom->uCG; double *uCGnew = atom->uCGnew; - double pi = MathConst::MY_PI; double A_i, A_j; double fraction_i,fraction_j; int jtable; @@ -276,7 +276,7 @@ void PairMultiLucyRX::compute(int eflag, int vflag) evdwl = tb->e[itable] + fraction_i*tb->de[itable]; } else error->one(FLERR,"Only LOOKUP and LINEAR table styles have been implemented for pair multi/lucy/rx"); - evdwl *=(pi*cutsq[itype][itype]*cutsq[itype][itype])/84.0; + evdwl *=(MY_PI*cutsq[itype][itype]*cutsq[itype][itype])/84.0; evdwlOld = mixWtSite1old_i*evdwl; evdwl = mixWtSite1_i*evdwl; @@ -866,15 +866,13 @@ void PairMultiLucyRX::computeLocalDensity() const int *numneigh = list->numneigh; int **firstneigh = list->firstneigh; - const double pi = MathConst::MY_PI; - const bool newton_pair = force->newton_pair; const bool one_type = (atom->ntypes == 1); // Special cut-off values for when there's only one type. const double cutsq_type11 = cutsq[1][1]; const double rcut_type11 = sqrt(cutsq_type11); - const double factor_type11 = 84.0/(5.0*pi*rcut_type11*rcut_type11*rcut_type11); + const double factor_type11 = 84.0/(5.0*MY_PI*rcut_type11*rcut_type11*rcut_type11); double *rho = atom->rho; @@ -925,7 +923,7 @@ void PairMultiLucyRX::computeLocalDensity() const double rcut = sqrt(cutsq[itype][jtype]); const double tmpFactor = 1.0-sqrt(rsq)/rcut; const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; - const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + const double factor = (84.0/(5.0*MY_PI*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; rho_i += factor; if (newton_pair || j < nlocal) rho[j] += factor; diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp index 8c558db32c..c2942288ff 100644 --- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp +++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp @@ -23,20 +23,24 @@ ------------------------------------------------------------------------------------------- */ #include "pair_multi_lucy_rx_kokkos.h" + +#include "atom_kokkos.h" +#include "atom_masks.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "kokkos.h" +#include "math_const.h" +#include "math_const.h" +#include "memory_kokkos.h" +#include "neigh_list.h" +#include "neigh_request.h" + #include #include -#include "math_const.h" -#include "atom_kokkos.h" -#include "force.h" -#include "comm.h" -#include "neigh_list.h" -#include "memory_kokkos.h" -#include "error.h" -#include "atom_masks.h" -#include "neigh_request.h" -#include "kokkos.h" using namespace LAMMPS_NS; +using MathConst::MY_PI; enum{NONE,RLINEAR,RSQ}; @@ -282,7 +286,6 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXCompute::operator()(TagPairMultiLucyRXCompute()() = 3; - evdwl *=(pi*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; + evdwl *=(MY_PI*d_cutsq(itype,itype)*d_cutsq(itype,itype))/84.0; evdwlOld = mixWtSite1old_i*evdwl; evdwl = mixWtSite1_i*evdwl; @@ -458,15 +461,13 @@ void PairMultiLucyRXKokkos::computeLocalDensity() d_neighbors = k_list->d_neighbors; d_ilist = k_list->d_ilist; - const double pi = MathConst::MY_PI; - const bool newton_pair = force->newton_pair; const bool one_type = (atom->ntypes == 1); // Special cut-off values for when there's only one type. cutsq_type11 = cutsq[1][1]; rcut_type11 = sqrt(cutsq_type11); - factor_type11 = 84.0/(5.0*pi*rcut_type11*rcut_type11*rcut_type11); + factor_type11 = 84.0/(5.0*MY_PI*rcut_type11*rcut_type11*rcut_type11); // zero out density int m = nlocal; @@ -548,8 +549,6 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const int itype = type[i]; const int jnum = d_numneigh[i]; - const double pi = MathConst::MY_PI; - for (int jj = 0; jj < jnum; jj++) { const int j = (d_neighbors(i,jj) & NEIGHMASK); const int jtype = type[j]; @@ -574,7 +573,7 @@ void PairMultiLucyRXKokkos::operator()(TagPairMultiLucyRXComputeLoca const double rcut = sqrt(d_cutsq(itype,jtype)); const double tmpFactor = 1.0-sqrt(rsq)/rcut; const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; - const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + const double factor = (84.0/(5.0*MY_PI*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; rho_i_contrib += factor; if ((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD) && (NEWTON_PAIR || j < nlocal)) a_rho[j] += factor; diff --git a/src/MEAM/meam_setup_param.cpp b/src/MEAM/meam_setup_param.cpp index b15b70e263..5612936c20 100644 --- a/src/MEAM/meam_setup_param.cpp +++ b/src/MEAM/meam_setup_param.cpp @@ -233,7 +233,6 @@ MEAM::meam_setup_param(int which, double value, int nindex, int* index /*index(3 // 21 = theta // see alloyparams(void) in meam_setup_done.cpp case 21: - // const double PI = 3.141592653589793238463; meam_checkindex(2, neltypes, nindex, index, errorflag); if (*errorflag != 0) return;