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

more consistent formatting for conditionals and loops

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-01-05 15:42:35 -05:00
parent ae3bcff4b6
commit e42845799d
18 changed files with 163 additions and 168 deletions
Download Patch File Download Diff File Expand all files Collapse all files

12
src/KOKKOS/atom_kokkos.h
View File

@ -100,18 +100,18 @@ struct SortFunctor {
dest(i) = source(index(i));
}
void operator()(const typename std::enable_if<ViewType::rank==2, int>::type& i) {
for(int j=0; j < (int)source.extent(1); j++)
for (int j=0; j < (int)source.extent(1); j++)
dest(i,j) = source(index(i),j);
}
void operator()(const typename std::enable_if<ViewType::rank==3, int>::type& i) {
for(int j=0; j < (int)source.extent(1); j++)
for(int k=0; k < (int)source.extent(2); k++)
for (int j=0; j < (int)source.extent(1); j++)
for (int k=0; k < (int)source.extent(2); k++)
dest(i,j,k) = source(index(i),j,k);
}
void operator()(const typename std::enable_if<ViewType::rank==4, int>::type& i) {
for(int j=0; j < (int)source.extent(1); j++)
for(int k=0; k < (int)source.extent(2); k++)
for(int l=0; l < (int)source.extent(3); l++)
for (int j=0; j < (int)source.extent(1); j++)
for (int k=0; k < (int)source.extent(2); k++)
for (int l=0; l < (int)source.extent(3); l++)
dest(i,j,k,l) = source(index(i),j,k,l);
}
};

4
src/KOKKOS/atom_vec_kokkos.h
View File

@ -178,7 +178,7 @@ class AtomVecKokkos : public AtomVec {
}
mirror_type tmp_view((typename ViewType::value_type*)buffer, src.d_view.layout());
if(space == Device) {
if (space == Device) {
Kokkos::deep_copy(LMPHostType(),tmp_view,src.h_view),
Kokkos::deep_copy(LMPHostType(),src.d_view,tmp_view);
src.clear_sync_state();
@ -191,7 +191,7 @@ class AtomVecKokkos : public AtomVec {
#else
template<class ViewType>
void perform_async_copy(ViewType& src, unsigned int space) {
if(space == Device)
if (space == Device)
src.template sync<LMPDeviceType>();
else
src.template sync<LMPHostType>();

12
src/KOKKOS/memory_kokkos.h
View File

@ -92,7 +92,7 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type* &array)
template <typename TYPE>
TYPE destroy_kokkos(TYPE &data)
{
/*if(data.data()!=nullptr)
/*if (data.data()!=nullptr)
free(data.data());*/
data = TYPE();
return data;
@ -173,7 +173,7 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array,
bigint n = 0;
for (int i = 0; i < n1; i++) {
if(n2==0)
if (n2==0)
array[i] = nullptr;
else
array[i] = &data.h_view(i,0);
@ -194,7 +194,7 @@ template <typename TYPE, typename HTYPE>
bigint n = 0;
for (int i = 0; i < n1; i++) {
if(n2==0)
if (n2==0)
array[i] = nullptr;
else
array[i] = &h_data(i,0);
@ -218,7 +218,7 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type **&array,
array = (typename TYPE::value_type**) srealloc(array,nbytes,name);
for (int i = 0; i < n1; i++)
if(n2==0)
if (n2==0)
array[i] = nullptr;
else
array[i] = &data.h_view(i,0);
@ -235,7 +235,7 @@ TYPE create_kokkos(TYPE &data, typename TYPE::value_type **&array,
array = (typename TYPE::value_type **) smalloc(nbytes,name);
for (int i = 0; i < n1; i++)
if(data.h_view.extent(1)==0)
if (data.h_view.extent(1)==0)
array[i] = nullptr;
else
array[i] = &data.h_view(i,0);
@ -255,7 +255,7 @@ TYPE grow_kokkos(TYPE &data, typename TYPE::value_type **&array,
array = (typename TYPE::value_type **) smalloc(nbytes,name);
for (int i = 0; i < n1; i++)
if(data.h_view.extent(1)==0)
if (data.h_view.extent(1)==0)
array[i] = nullptr;
else
array[i] = &data.h_view(i,0);

24
src/KOKKOS/nbin_ssa_kokkos.h
View File

@ -108,20 +108,20 @@ class NBinSSAKokkos : public NBinStandard {
if (y >= subhi_[1]) iy = 1;
if (x < sublo_[0]) ix = -1;
if (x >= subhi_[0]) ix = 1;
if(iz < 0){
if (iz < 0){
return -1;
} else if(iz == 0){
if( iy<0 ) return -1; // bottom left/middle/right
if( (iy==0) && (ix<0) ) return -1; // left atoms
if( (iy==0) && (ix==0) ) return 0; // Locally owned atoms
if( (iy==0) && (ix>0) ) return 2; // Right atoms
if( (iy>0) && (ix==0) ) return 1; // Top-middle atoms
if( (iy>0) && (ix!=0) ) return 3; // Top-right and top-left atoms
} else if (iz == 0){
if (iy<0) return -1; // bottom left/middle/right
if ((iy==0) && (ix<0) ) return -1; // left atoms
if ((iy==0) && (ix==0)) return 0; // Locally owned atoms
if ((iy==0) && (ix>0) ) return 2; // Right atoms
if ((iy>0) && (ix==0)) return 1; // Top-middle atoms
if ((iy>0) && (ix!=0)) return 3; // Top-right and top-left atoms
} else { // iz > 0
if((ix==0) && (iy==0)) return 4; // Back atoms
if((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms
if((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms
if((ix!=0) && (iy!=0)) return 7; // Back corner atoms
if ((ix==0) && (iy==0)) return 4; // Back atoms
if ((ix==0) && (iy!=0)) return 5; // Top-back and bottom-back atoms
if ((ix!=0) && (iy==0)) return 6; // Left-back and right-back atoms
if ((ix!=0) && (iy!=0)) return 7; // Back corner atoms
}
return -2;
}

38
src/KOKKOS/pair_kokkos.h
View File

@ -144,7 +144,7 @@ struct PairComputeFunctor {
const int jtype = c.type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
const F_FLOAT fpair = factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
@ -213,13 +213,13 @@ struct PairComputeFunctor {
const int jtype = c.type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
F_FLOAT fpair = F_FLOAT();
if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
fpair+=factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
fpair+=c.template compute_fcoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
fxtmp += delx*fpair;
@ -236,11 +236,11 @@ struct PairComputeFunctor {
F_FLOAT evdwl = 0.0;
F_FLOAT ecoul = 0.0;
if (c.eflag) {
if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {
evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
ev.evdwl += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*evdwl;
}
if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {
ecoul = c.template compute_ecoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
ev.ecoul += (((NEIGHFLAG==HALF || NEIGHFLAG==HALFTHREAD)&&(NEWTON_PAIR||(j<c.nlocal)))?1.0:0.5)*ecoul;
}
@ -294,7 +294,7 @@ struct PairComputeFunctor {
const int jtype = c.type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
const F_FLOAT fpair = factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
@ -351,13 +351,13 @@ struct PairComputeFunctor {
const int jtype = c.type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
F_FLOAT fpair = F_FLOAT();
if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
fpair+=factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
fpair+=c.template compute_fcoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
ftmp.x += delx*fpair;
@ -413,7 +413,7 @@ struct PairComputeFunctor {
const int jtype = c.type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
const F_FLOAT fpair = factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
@ -510,13 +510,13 @@ struct PairComputeFunctor {
const int jtype = c.type(j);
const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
if(rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cutsq[itype][jtype]:c.d_cutsq(itype,jtype))) {
F_FLOAT fpair = F_FLOAT();
if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype)))
fpair+=factor_lj*c.template compute_fpair<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype)))
fpair+=c.template compute_fcoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
fev_tmp.f[0] += delx*fpair;
@ -526,11 +526,11 @@ struct PairComputeFunctor {
F_FLOAT evdwl = 0.0;
F_FLOAT ecoul = 0.0;
if (c.eflag) {
if(rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cut_ljsq[itype][jtype]:c.d_cut_ljsq(itype,jtype))) {
evdwl = factor_lj * c.template compute_evdwl<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype);
fev_tmp.evdwl += 0.5*evdwl;
}
if(rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {
if (rsq < (STACKPARAMS?c.m_cut_coulsq[itype][jtype]:c.d_cut_coulsq(itype,jtype))) {
ecoul = c.template compute_ecoul<STACKPARAMS,Specialisation>(rsq,i,j,itype,jtype,factor_coul,qtmp);
fev_tmp.ecoul += 0.5*ecoul;
}
@ -722,7 +722,7 @@ int GetTeamSize(FunctorStyle& KOKKOS_GPU_ARG(functor), int KOKKOS_GPU_ARG(inum),
else
team_size_max = Kokkos::TeamPolicy<>(inum,Kokkos::AUTO).team_size_max(functor,Kokkos::ParallelForTag());
if(team_size*vector_length > team_size_max)
if (team_size*vector_length > team_size_max)
team_size = team_size_max/vector_length;
#else
team_size = 1;
@ -743,7 +743,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<(NEIG
int vector_length = 8;
int atoms_per_team = 32;
if(fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
atoms_per_team = GetTeamSize(ff, list->inum, (fpair->eflag || fpair->vflag), atoms_per_team, vector_length);
Kokkos::TeamPolicy<Kokkos::IndexType<int> > policy(list->inum,atoms_per_team,vector_length);
@ -757,7 +757,7 @@ EV_FLOAT pair_compute_neighlist (PairStyle* fpair, typename std::enable_if<(NEIG
else Kokkos::parallel_for(policy,ff);
}
} else {
if(fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
if (fpair->atom->ntypes > MAX_TYPES_STACKPARAMS) {
PairComputeFunctor<PairStyle,NEIGHFLAG,false,Specialisation > ff(fpair,list);
if (fpair->eflag || fpair->vflag) Kokkos::parallel_reduce(list->inum,ff,ev);
else Kokkos::parallel_for(list->inum,ff);

4
src/KOKKOS/pair_snap_kokkos_impl.h
View File

@ -1323,7 +1323,7 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::check_team_size_for(i
team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelForTag());
if(team_size*vector_length > team_size_max)
if (team_size*vector_length > team_size_max)
team_size = team_size_max/vector_length;
}
@ -1334,7 +1334,7 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::check_team_size_reduc
team_size_max = Kokkos::TeamPolicy<DeviceType,TagStyle>(inum,Kokkos::AUTO).team_size_max(*this,Kokkos::ParallelReduceTag());
if(team_size*vector_length > team_size_max)
if (team_size*vector_length > team_size_max)
team_size = team_size_max/vector_length;
}

103
src/KOKKOS/sna_kokkos_impl.h
View File

@ -67,7 +67,7 @@ SNAKokkos<DeviceType, real_type, vector_length>::SNAKokkos(real_type rfac0_in,
auto h_bzero = Kokkos::create_mirror_view(bzero);
double www = wself*wself*wself;
for(int j = 0; j <= twojmax; j++)
for (int j = 0; j <= twojmax; j++)
if (bnorm_flag)
h_bzero[j] = www;
else
@ -95,9 +95,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxcg_block = Kokkos::create_mirror_view(idxcg_block);
int idxcg_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
h_idxcg_block(j1,j2,j) = idxcg_count;
for (int m1 = 0; m1 <= j1; m1++)
for (int m2 = 0; m2 <= j2; m2++)
@ -114,10 +114,10 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
int idxu_count = 0;
for(int j = 0; j <= twojmax; j++) {
for (int j = 0; j <= twojmax; j++) {
h_idxu_block[j] = idxu_count;
for(int mb = 0; mb <= j; mb++)
for(int ma = 0; ma <= j; ma++)
for (int mb = 0; mb <= j; mb++)
for (int ma = 0; ma <= j; ma++)
idxu_count++;
}
idxu_max = idxu_count;
@ -128,10 +128,10 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxu_half_block = Kokkos::create_mirror_view(idxu_half_block);
int idxu_half_count = 0;
for(int j = 0; j <= twojmax; j++) {
for (int j = 0; j <= twojmax; j++) {
h_idxu_half_block[j] = idxu_half_count;
for(int mb = 0; 2*mb <= j; mb++)
for(int ma = 0; ma <= j; ma++)
for (int mb = 0; 2*mb <= j; mb++)
for (int ma = 0; ma <= j; ma++)
idxu_half_count++;
}
idxu_half_max = idxu_half_count;
@ -142,10 +142,10 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxu_full_half = Kokkos::create_mirror_view(idxu_full_half);
idxu_count = 0;
for(int j = 0; j <= twojmax; j++) {
for (int j = 0; j <= twojmax; j++) {
int jju_half = h_idxu_half_block[j];
for(int mb = 0; mb <= j; mb++) {
for(int ma = 0; ma <= j; ma++) {
for (int mb = 0; mb <= j; mb++) {
for (int ma = 0; ma <= j; ma++) {
FullHalfMapper mapper;
if (2*mb <= j) {
mapper.idxu_half = jju_half + mb * (j + 1) + ma;
@ -169,9 +169,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxu_cache_block = Kokkos::create_mirror_view(idxu_cache_block);
int idxu_cache_count = 0;
for(int j = 0; j <= twojmax; j++) {
for (int j = 0; j <= twojmax; j++) {
h_idxu_cache_block[j] = idxu_cache_count;
for(int mb = 0; mb < ((j+3)/2); mb++)
for (int mb = 0; mb < ((j+3)/2); mb++)
for (int ma = 0; ma <= j; ma++)
idxu_cache_count++;
}
@ -181,9 +181,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
// index list for beta and B
int idxb_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
if (j >= j1) idxb_count++;
idxb_max = idxb_count;
@ -191,9 +191,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxb = Kokkos::create_mirror_view(idxb);
idxb_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
if (j >= j1) {
h_idxb(idxb_count,0) = j1;
h_idxb(idxb_count,1) = j2;
@ -208,9 +208,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxb_block = Kokkos::create_mirror_view(idxb_block);
idxb_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
if (j >= j1) {
h_idxb_block(j1,j2,j) = idxb_count;
idxb_count++;
@ -222,9 +222,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
int idxz_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2)
for (int mb = 0; 2*mb <= j; mb++)
for (int ma = 0; ma <= j; ma++)
idxz_count++;
@ -237,9 +237,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::build_indexlist()
auto h_idxz_block = Kokkos::create_mirror_view(idxz_block);
idxz_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
h_idxz_block(j1,j2,j) = idxz_count;
// find right beta(ii,jjb) entry
@ -286,7 +286,7 @@ template<class DeviceType, typename real_type, int vector_length>
inline
void SNAKokkos<DeviceType, real_type, vector_length>::grow_rij(int newnatom, int newnmax)
{
if(newnatom <= natom && newnmax <= nmax) return;
if (newnatom <= natom && newnmax <= nmax) return;
natom = newnatom;
nmax = newnmax;
@ -644,7 +644,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_zi(const int& iato
#ifdef LMP_KK_DEVICE_COMPILE
#pragma unroll
#endif
for(int ib = 0; ib < nb; ib++) {
for (int ib = 0; ib < nb; ib++) {
int ma1 = ma1min;
int ma2 = ma2max;
@ -653,7 +653,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_zi(const int& iato
#ifdef LMP_KK_DEVICE_COMPILE
#pragma unroll
#endif
for(int ia = 0; ia < na; ia++) {
for (int ia = 0; ia < na; ia++) {
const auto utot1 = ulisttot_pack(iatom_mod, jju1+ma1, elem1, iatom_div);
const auto utot2 = ulisttot_pack(iatom_mod, jju2+ma2, elem2, iatom_div);
const auto cgcoeff_a = cgblock[icga];
@ -717,8 +717,8 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi(const int& iato
double sumzu = 0.0;
double sumzu_temp = 0.0;
for(int mb = 0; 2*mb < j; mb++) {
for(int ma = 0; ma <= j; ma++) {
for (int mb = 0; 2*mb < j; mb++) {
for (int ma = 0; ma <= j; ma++) {
const int jju_index = jju+mb*(j+1)+ma;
const int jjz_index = jjz+mb*(j+1)+ma;
if (2*mb == j) return; // I think we can remove this?
@ -734,7 +734,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi(const int& iato
sumzu_temp = 0.;
const int mb = j/2;
for(int ma = 0; ma < mb; ma++) {
for (int ma = 0; ma < mb; ma++) {
const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
@ -1161,7 +1161,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_zi_cpu(const int&
int jju1 = idxu_block[j1] + (j1+1)*mb1min;
int jju2 = idxu_block[j2] + (j2+1)*mb2max;
int icgb = mb1min*(j2+1) + mb2max;
for(int ib = 0; ib < nb; ib++) {
for (int ib = 0; ib < nb; ib++) {
real_type suma1_r = static_cast<real_type>(0.0);
real_type suma1_i = static_cast<real_type>(0.0);
@ -1169,7 +1169,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_zi_cpu(const int&
int ma1 = ma1min;
int ma2 = ma2max;
int icga = ma1min * (j2 + 1) + ma2max;
for(int ia = 0; ia < na; ia++) {
for (int ia = 0; ia < na; ia++) {
suma1_r += cgblock[icga] * (ulisttot_full(jju1+ma1, elem1, iatom).re * ulisttot_full(jju2+ma2, elem2, iatom).re -
ulisttot_full(jju1+ma1, elem1, iatom).im * ulisttot_full(jju2+ma2, elem2, iatom).im);
suma1_i += cgblock[icga] * (ulisttot_full(jju1+ma1, elem1, iatom).re * ulisttot_full(jju2+ma2, elem2, iatom).im +
@ -1222,7 +1222,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi_cpu(const typen
for (int elem3 = 0; elem3 < nelements; elem3++) {
Kokkos::parallel_for(Kokkos::TeamThreadRange(team,idxb_max),
[&] (const int& jjb) {
//for(int jjb = 0; jjb < idxb_max; jjb++) {
const int j1 = idxb(jjb, 0);
const int j2 = idxb(jjb, 1);
const int j = idxb(jjb, 2);
@ -1234,8 +1233,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi_cpu(const typen
const int bound = (j+2)/2;
Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,(j+1)*bound),
[&] (const int mbma, real_type& sum) {
//for(int mb = 0; 2*mb < j; mb++)
//for(int ma = 0; ma <= j; ma++) {
const int ma = mbma % (j + 1);
const int mb = mbma / (j + 1);
const int jju_index = jju + mb * (j + 1) + ma;
@ -1253,7 +1250,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_bi_cpu(const typen
const int mb = j/2;
Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, mb),
[&] (const int ma, real_type& sum) {
//for(int ma = 0; ma < mb; ma++) {
const int jju_index = jju+(mb-1)*(j+1)+(j+1)+ma;
const int jjz_index = jjz+(mb-1)*(j+1)+(j+1)+ma;
sum +=
@ -1449,14 +1445,13 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_deidrj_cpu(const t
t_scalar3<real_type> final_sum;
const int jelem = element(iatom, jnbor);
//for(int j = 0; j <= twojmax; j++) {
Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team,twojmax+1),
[&] (const int& j, t_scalar3<real_type>& sum_tmp) {
int jju_half = idxu_half_block[j];
int jju_cache = idxu_cache_block[j];
for(int mb = 0; 2*mb < j; mb++)
for(int ma = 0; ma <= j; ma++) {
for (int mb = 0; 2*mb < j; mb++)
for (int ma = 0; ma <= j; ma++) {
sum_tmp.x += dulist(jju_cache,iatom,jnbor,0).re * ylist(jju_half,jelem,iatom).re +
dulist(jju_cache,iatom,jnbor,0).im * ylist(jju_half,jelem,iatom).im;
sum_tmp.y += dulist(jju_cache,iatom,jnbor,1).re * ylist(jju_half,jelem,iatom).re +
@ -1471,7 +1466,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_deidrj_cpu(const t
if (j%2 == 0) {
int mb = j/2;
for(int ma = 0; ma < mb; ma++) {
for (int ma = 0; ma < mb; ma++) {
sum_tmp.x += dulist(jju_cache,iatom,jnbor,0).re * ylist(jju_half,jelem,iatom).re +
dulist(jju_cache,iatom,jnbor,0).im * ylist(jju_half,jelem,iatom).im;
sum_tmp.y += dulist(jju_cache,iatom,jnbor,1).re * ylist(jju_half,jelem,iatom).re +
@ -2015,9 +2010,9 @@ void SNAKokkos<DeviceType, real_type, vector_length>::init_clebsch_gordan()
int ifac;
int idxcg_count = 0;
for(int j1 = 0; j1 <= twojmax; j1++)
for(int j2 = 0; j2 <= j1; j2++)
for(int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
for (int j1 = 0; j1 <= twojmax; j1++)
for (int j2 = 0; j2 <= j1; j2++)
for (int j = j1 - j2; j <= MIN(twojmax, j1 + j2); j += 2) {
for (int m1 = 0; m1 <= j1; m1++) {
aa2 = 2 * m1 - j1;
@ -2028,7 +2023,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::init_clebsch_gordan()
bb2 = 2 * m2 - j2;
m = (aa2 + bb2 + j) / 2;
if(m < 0 || m > j) {
if (m < 0 || m > j) {
h_cglist[idxcg_count] = 0.0;
idxcg_count++;
continue;
@ -2120,8 +2115,8 @@ real_type SNAKokkos<DeviceType, real_type, vector_length>::compute_sfac(real_typ
constexpr real_type onehalf = static_cast<real_type>(0.5);
if (switch_flag == 0) return one;
if (switch_flag == 1) {
if(r <= rmin0) return one;
else if(r > rcut) return zero;
if (r <= rmin0) return one;
else if (r > rcut) return zero;
else {
auto rcutfac = static_cast<real_type>(MY_PI) / (rcut - rmin0);
return onehalf * (cos((r - rmin0) * rcutfac) + one);
@ -2140,8 +2135,8 @@ real_type SNAKokkos<DeviceType, real_type, vector_length>::compute_dsfac(real_ty
constexpr real_type onehalf = static_cast<real_type>(0.5);
if (switch_flag == 0) return zero;
if (switch_flag == 1) {
if(r <= rmin0) return zero;
else if(r > rcut) return zero;
if (r <= rmin0) return zero;
else if (r > rcut) return zero;
else {
auto rcutfac = static_cast<real_type>(MY_PI) / (rcut - rmin0);
return -onehalf * sin((r - rmin0) * rcutfac) * rcutfac;

4
src/MANYBODY/pair_eam_cd.h
View File

@ -60,7 +60,7 @@ public:
// Evaluates the h(x) polynomial for a given local concentration x.
inline double evalH(double x) const {
double v = 0.0;
for(int i = nhcoeff-1; i >= 1; i--) {
for (int i = nhcoeff-1; i >= 1; i--) {
v = (v + hcoeff[i]) * x;
}
return v + hcoeff[0];
@ -69,7 +69,7 @@ public:
// Calculates the derivative of the h(x) polynomial.
inline double evalHprime(double x) const {
double v = 0.0;
for(int i = nhcoeff-1; i >= 2; i--) {
for (int i = nhcoeff-1; i >= 2; i--) {
v = (v + (double)i * hcoeff[i]) * x;
}
return v + hcoeff[1];

18
src/USER-CGDNA/mf_oxdna.h
View File

@ -96,13 +96,13 @@ inline double MFOxdna::F2(double r, double k, double cut_0, double cut_lc,
double b_lo, double b_hi, double cut_c)
{
if(r < cut_lc || r > cut_hc){
if (r < cut_lc || r > cut_hc){
return 0;
}
else if(r < cut_lo){
else if (r < cut_lo){
return k * b_lo * (cut_lc - r)*(cut_lc-r);
}
else if(r < cut_hi){
else if (r < cut_hi){
return k * 0.5 * ((r - cut_0)*(r-cut_0) - (cut_0 - cut_c)*(cut_0 - cut_c));
}
else{
@ -118,13 +118,13 @@ inline double MFOxdna::DF2(double r, double k, double cut_0, double cut_lc,
double cut_hc, double cut_lo, double cut_hi,
double b_lo, double b_hi)
{
if(r < cut_lc || r > cut_hc){
if (r < cut_lc || r > cut_hc){
return 0;
}
else if(r < cut_lo){
else if (r < cut_lo){
return 2*k * b_lo * (r - cut_lc);
}
else if(r < cut_hi){
else if (r < cut_hi){
return k * (r - cut_0);
}
else{
@ -171,7 +171,7 @@ inline double MFOxdna::F4(double theta, double a, double theta_0,
else if (dtheta > dtheta_ast) {
return b * (dtheta-dtheta_c)*(dtheta-dtheta_c);
}
else if(dtheta > -dtheta_ast) {
else if (dtheta > -dtheta_ast) {
return 1 - a * dtheta*dtheta;
}
else {
@ -235,13 +235,13 @@ inline double MFOxdna::F5(double x, double a, double x_ast,
inline double MFOxdna::DF5(double x, double a, double x_ast,
double b, double x_c)
{
if(x >= 0) {
if (x >= 0) {
return 0.0;
}
else if (x > x_ast) {
return -2 * a * x;
}
else if(x > x_c) {
else if (x > x_c) {
return 2 * b * (x-x_c);
}
else {

4
src/USER-DPD/random_external_state.h
View File

@ -141,9 +141,9 @@ namespace random_external_state {
// RNGs with k calls to genNextParallelState()
LAMMPS_INLINE
void es_init(es_RNG_t &serial_state, uint64_t seed) {
if(seed==0) seed = uint64_t(1318319);
if (seed==0) seed = uint64_t(1318319);
serial_state = seed;
for(int i = 0; i < 17; i++) es_rand(serial_state);
for (int i = 0; i < 17; i++) es_rand(serial_state);
}
// Call genNextParallelState() once for each RNG to generate

6
src/USER-MANIFOLD/manifold.h
View File

@ -77,17 +77,17 @@ namespace user_manifold {
// Some utility functions that are templated, so I implement them
// here in the header.
template< unsigned int size > inline
double infnorm( double *vect )
double infnorm(double *vect)
{
double largest = fabs( vect[0] );
for( unsigned int i = 1; i < size; ++i ){
for (unsigned int i = 1; i < size; ++i){
double c = fabs( vect[i] );
largest = ( c > largest ) ? c : largest;
}
return largest;
}
inline double dot( double *a, double *b ){
inline double dot(double *a, double *b){
return a[0]*b[0] + a[1]*b[1] + a[2]*b[2];
}

4
src/USER-MANIFOLD/manifold_factory.h
View File

@ -93,8 +93,8 @@ class manifold;
void make_manifold_if( manifold **man_ptr, const char *name,
LAMMPS *lmp, int narg, char **arg )
{
if( strcmp( m_type::type(), name ) == 0 ){
if( *man_ptr == nullptr ){
if ( strcmp( m_type::type(), name ) == 0 ){
if ( *man_ptr == nullptr ){
*man_ptr = new m_type(lmp, narg, arg);
}
}

4
src/USER-MISC/pair_ilp_graphene_hbn.h
View File

@ -82,7 +82,7 @@ class PairILPGrapheneHBN : public Pair {
double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
r = r_ij/Rcut;
if(r >= 1.0) {Tap = 0.0;}
if (r >= 1.0) {Tap = 0.0;}
else {
Tap = Tap_coeff[7] * r + Tap_coeff[6];
Tap = Tap * r + Tap_coeff[5];
@ -101,7 +101,7 @@ class PairILPGrapheneHBN : public Pair {
double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
r = r_ij/Rcut;
if(r >= 1.0) {dTap = 0.0;}
if (r >= 1.0) {dTap = 0.0;}
else {
dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
dTap = dTap * r + 5.0*Tap_coeff[5];

4
src/USER-MISC/pair_kolmogorov_crespi_full.h
View File

@ -84,7 +84,7 @@ class PairKolmogorovCrespiFull : public Pair {
double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
r = r_ij/Rcut;
if(r >= 1.0) {Tap = 0.0;}
if (r >= 1.0) {Tap = 0.0;}
else{
Tap = Tap_coeff[7] * r + Tap_coeff[6];
Tap = Tap * r + Tap_coeff[5];
@ -104,7 +104,7 @@ class PairKolmogorovCrespiFull : public Pair {
double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
r = r_ij/Rcut;
if(r >= 1.0) {dTap = 0.0;}
if (r >= 1.0) {dTap = 0.0;}
else {
dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
dTap = dTap * r + 5.0*Tap_coeff[5];

12
src/USER-MISC/pair_meam_spline.h
View File

@ -118,10 +118,10 @@ protected:
inline double eval(double x) const
{
x -= xmin;
if(x <= 0.0) { // Left extrapolation.
if (x <= 0.0) { // Left extrapolation.
return Y[0] + deriv0 * x;
}
else if(x >= xmax_shifted) { // Right extrapolation.
else if (x >= xmax_shifted) { // Right extrapolation.
return Y[N-1] + derivN * (x - xmax_shifted);
}
else {
@ -131,7 +131,7 @@ protected:
int khi = N-1;
while(khi - klo > 1) {
int k = (khi + klo) / 2;
if(Xs[k] > x) khi = k;
if (Xs[k] > x) khi = k;
else klo = k;
}
double h = Xs[khi] - Xs[klo];
@ -156,11 +156,11 @@ protected:
inline double eval(double x, double& deriv) const
{
x -= xmin;
if(x <= 0.0) { // Left extrapolation.
if (x <= 0.0) { // Left extrapolation.
deriv = deriv0;
return Y[0] + deriv0 * x;
}
else if(x >= xmax_shifted) { // Right extrapolation.
else if (x >= xmax_shifted) { // Right extrapolation.
deriv = derivN;
return Y[N-1] + derivN * (x - xmax_shifted);
}
@ -171,7 +171,7 @@ protected:
int khi = N-1;
while(khi - klo > 1) {
int k = (khi + klo) / 2;
if(Xs[k] > x) khi = k;
if (Xs[k] > x) khi = k;
else klo = k;
}
double h = Xs[khi] - Xs[klo];

12
src/USER-MISC/pair_meam_sw_spline.h
View File

@ -106,10 +106,10 @@ protected:
inline double eval(double x) const
{
x -= xmin;
if(x <= 0.0) { // Left extrapolation.
if (x <= 0.0) { // Left extrapolation.
return Y[0] + deriv0 * x;
}
else if(x >= xmax_shifted) { // Right extrapolation.
else if (x >= xmax_shifted) { // Right extrapolation.
return Y[N-1] + derivN * (x - xmax_shifted);
}
else {
@ -119,7 +119,7 @@ protected:
int khi = N-1;
while(khi - klo > 1) {
int k = (khi + klo) / 2;
if(Xs[k] > x) khi = k;
if (Xs[k] > x) khi = k;
else klo = k;
}
double h = Xs[khi] - Xs[klo];
@ -144,11 +144,11 @@ protected:
inline double eval(double x, double& deriv) const
{
x -= xmin;
if(x <= 0.0) { // Left extrapolation.
if (x <= 0.0) { // Left extrapolation.
deriv = deriv0;
return Y[0] + deriv0 * x;
}
else if(x >= xmax_shifted) { // Right extrapolation.
else if (x >= xmax_shifted) { // Right extrapolation.
deriv = derivN;
return Y[N-1] + derivN * (x - xmax_shifted);
}
@ -159,7 +159,7 @@ protected:
int khi = N-1;
while(khi - klo > 1) {
int k = (khi + klo) / 2;
if(Xs[k] > x) khi = k;
if (Xs[k] > x) khi = k;
else klo = k;
}
double h = Xs[khi] - Xs[klo];

6
src/USER-PTM/ptm_voronoi_cell.h
View File

@ -328,12 +328,12 @@ class voronoicell_neighbor : public voronoicell_base {
inline void n_allocate(int i,int m) {mne[i]=new int[m*i];}
inline void n_add_memory_vertices(int i) {
int **pp=new int*[i];
for(int j=0;j<current_vertices;j++) pp[j]=ne[j];
for (int j=0;j<current_vertices;j++) pp[j]=ne[j];
delete [] ne;ne=pp;
}
inline void n_add_memory_vorder(int i) {
int **p2=new int*[i];
for(int j=0;j<current_vertex_order;j++) p2[j]=mne[j];
for (int j=0;j<current_vertex_order;j++) p2[j]=mne[j];
delete [] mne;mne=p2;
}
inline void n_set_pointer(int p,int n) {
@ -346,7 +346,7 @@ class voronoicell_neighbor : public voronoicell_base {
inline void n_copy_aux1_shift(int a,int b) {paux1[b]=ne[a][b+1];}
inline void n_set_aux2_copy(int a,int b) {
paux2=mne[b]+b*mec[b];
for(int i=0;i<b;i++) ne[a][i]=paux2[i];
for (int i=0;i<b;i++) ne[a][i]=paux2[i];
}
inline void n_copy_pointer(int a,int b) {ne[a]=ne[b];}
inline void n_set_to_aux1(int j) {ne[j]=paux1;}

60
src/math_eigen_impl.h
View File

@ -399,7 +399,7 @@ void Alloc2D(size_t nrows, // size of the array (number of rows)
//assert(paaX);
*paaX = new Entry* [nrows]; //conventional 2D C array (pointer-to-pointer)
(*paaX)[0] = new Entry [nrows * ncols]; // 1D C array (contiguous memor)
for(size_t iy=0; iy<nrows; iy++)
for (size_t iy=0; iy<nrows; iy++)
(*paaX)[iy] = (*paaX)[0] + iy*ncols;
// The caller can access the contents using (*paaX)[i][j]
}
@ -453,7 +453,7 @@ inline real_t<T> l2_norm(const std::vector<T>& vec) {
template <typename T1, typename T2>
inline void scalar_mul(T1 a, std::vector<T2>& vec) {
int n = vec.size();
for(int i = 0;i < n;i++)
for (int i = 0;i < n;i++)
vec[i] *= a;
}
@ -465,7 +465,7 @@ inline void normalize(std::vector<T>& vec) {
template <typename T>
inline real_t<T> l1_norm(const std::vector<T>& vec) {
real_t<T> norm = real_t<T>(); // Zero initialization
for(const T& element : vec)
for (const T& element : vec)
norm += std::abs(element);
return norm;
}
@ -746,7 +746,7 @@ template<typename Scalar,typename Vector,typename Matrix,typename ConstMatrix>
int Jacobi<Scalar, Vector, Matrix, ConstMatrix>::
MaxEntryRow(Scalar const *const *M, int i) const {
int j_max = i+1;
for(int j = i+2; j < n; j++)
for (int j = i+2; j < n; j++)
if (std::abs(M[i][j]) > std::abs(M[i][j_max]))
j_max = j;
return j_max;
@ -963,9 +963,9 @@ run(real_t<T>& eigvalue, std::vector<T>& eigvec) const
pev = std::numeric_limits<real_t<T>>::max();
int itern = this->max_iteration;
for(int k = 1;k <= this->max_iteration;k++) {
for (int k = 1;k <= this->max_iteration;k++) {
// vk = (A + offset*E)uk, here E is the identity matrix
for(int i = 0;i < n;i++) {
for (int i = 0;i < n;i++) {
vk[i] = uk[i]*this->eigenvalue_offset;
}
this->mv_mul(uk, vk);
@ -984,7 +984,7 @@ run(real_t<T>& eigvalue, std::vector<T>& eigvec) const
alpha.push_back(alphak);
for(int i = 0;i < n; i++) {
for (int i = 0;i < n; i++) {
uk[i] = vk[i] - betak*u[k-1][i] - alphak*u[k][i];
}
@ -993,14 +993,14 @@ run(real_t<T>& eigvalue, std::vector<T>& eigvec) const
betak = l2_norm(uk);
beta.push_back(betak);
if(this->find_maximum) {
if (this->find_maximum) {
ev = find_maximum_eigenvalue(alpha, beta);
} else {
ev = find_minimum_eigenvalue(alpha, beta);
}
const real_t<T> zero_threshold = minimum_effective_decimal<real_t<T>>()*1e-1;
if(betak < zero_threshold) {
if (betak < zero_threshold) {
u.push_back(uk);
// This element will never be accessed,
// but this "push" guarantees u to always have one more element than
@ -1012,7 +1012,7 @@ run(real_t<T>& eigvalue, std::vector<T>& eigvec) const
normalize(uk);
u.push_back(uk);
if(abs(ev-pev) < std::min(abs(ev), abs(pev))*this->eps) {
if (abs(ev-pev) < std::min(abs(ev), abs(pev))*this->eps) {
itern = k;
break;
} else {
@ -1030,18 +1030,18 @@ run(real_t<T>& eigvalue, std::vector<T>& eigvec) const
beta[m-1] = 0.0;
if(eigvec.size() < n) {
if (eigvec.size() < n) {
eigvec.resize(n);
}
for(int i = 0;i < n;i++) {
for (int i = 0;i < n;i++) {
eigvec[i] = cv[m-1]*u[m-1][i];
}
for(int k = m-2;k >= 1;k--) {
for (int k = m-2;k >= 1;k--) {
cv[k] = ((ev - alpha[k+1])*cv[k+1] - beta[k+1]*cv[k+2])/beta[k];
for(int i = 0;i < n;i++) {
for (int i = 0;i < n;i++) {
eigvec[i] += cv[k]*u[k][i];
}
}
@ -1062,9 +1062,9 @@ schmidt_orth(std::vector<T>& uorth, const std::vector<std::vector<T>>& u)
int n = uorth.size();
for(int k = 0;k < u.size();k++) {
for (int k = 0;k < u.size();k++) {
T innprod = inner_prod(uorth, u[k]);
for(int i = 0;i < n;i++)
for (int i = 0;i < n;i++)
uorth[i] -= innprod * u[k][i];
}
}
@ -1083,16 +1083,16 @@ find_minimum_eigenvalue(const std::vector<real_t<T>>& alpha,
real_t<T> mid;
int nmid; // Number of eigenvalues smaller than the "mid"
while(upper-lower > std::min(abs(lower), abs(upper))*eps) {
while (upper-lower > std::min(abs(lower), abs(upper))*eps) {
mid = (lower+upper)/2.0;
nmid = num_of_eigs_smaller_than(mid, alpha, beta);
if(nmid >= 1) {
if (nmid >= 1) {
upper = mid;
} else {
lower = mid;
}
if(mid == pmid) {
if (mid == pmid) {
break; // This avoids an infinite loop due to zero matrix
}
pmid = mid;
@ -1119,17 +1119,17 @@ find_maximum_eigenvalue(const std::vector<real_t<T>>& alpha,
// triangular matrix, which equals the rank of it
while(upper-lower > std::min(abs(lower), abs(upper))*eps) {
while (upper-lower > std::min(abs(lower), abs(upper))*eps) {
mid = (lower+upper)/2.0;
nmid = num_of_eigs_smaller_than(mid, alpha, beta);
if(nmid < m) {
if (nmid < m) {
lower = mid;
} else {
upper = mid;
}
if(mid == pmid) {
if (mid == pmid) {
break; // This avoids an infinite loop due to zero matrix
}
pmid = mid;
@ -1173,12 +1173,12 @@ num_of_eigs_smaller_than(real_t<T> c,
int count = 0;
int m = alpha.size();
for(int i = 1;i < m;i++){
for (int i = 1;i < m;i++){
q_i = alpha[i] - c - beta[i-1]*beta[i-1]/q_i;
if(q_i < 0){
if (q_i < 0){
count++;
}
if(q_i == 0){
if (q_i == 0){
q_i = minimum_effective_decimal<real_t<T>>();
}
}
@ -1271,7 +1271,7 @@ init(std::vector<T>& v)
std::uniform_real_distribution<T> rand((T)(-1.0), (T)(1.0));
int n = v.size();
for(int i = 0;i < n;i++) {
for (int i = 0;i < n;i++) {
v[i] = rand(mt);
}
@ -1288,7 +1288,7 @@ init(std::vector<std::complex<T>>& v)
std::uniform_real_distribution<T> rand((T)(-1.0), (T)(1.0));
int n = v.size();
for(int i = 0;i < n;i++) {
for (int i = 0;i < n;i++) {
v[i] = std::complex<T>(rand(mt), rand(mt));
}
@ -1319,14 +1319,14 @@ PrincipalEigen(ConstMatrix matrix,
{
//assert(n > 0);
auto matmul = [&](const std::vector<Scalar>& in, std::vector<Scalar>& out) {
for(int i = 0; i < n; i++) {
for(int j = 0; j < n; j++) {
for (int i = 0; i < n; i++) {
for (int j = 0; j < n; j++) {
out[i] += matrix[i][j]*in[j];
}
}
};
auto init_vec = [&](std::vector<Scalar>& vec) {
for(int i = 0; i < n; i++)
for (int i = 0; i < n; i++)
vec[i] = 0.0;
vec[0] = 1.0;
};