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Swap neighbour list index.

This commit is contained in:
Ye Luo 2018-01-12 20:28:25 -06:00
parent c0f506caf7
commit 766746e63e
1 changed files with 36 additions and 36 deletions
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72
src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h
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@ -171,9 +171,9 @@ public:
F.resize(iGroups,eGroups,eGroups);
F=nullptr;
elecs_inside.resize(Nion,eGroups);
elecs_inside_dist.resize(Nion,eGroups);
elecs_inside_displ.resize(Nion,eGroups);
elecs_inside.resize(eGroups,Nion);
elecs_inside_dist.resize(eGroups,Nion);
elecs_inside_displ.resize(eGroups,Nion);
ions_nearby.resize(Nion);
Ion_cutoff.resize(Nion, 0.0);
@ -386,9 +386,9 @@ public:
for(int iat=0; iat<Nion; ++iat)
for(int jg=0; jg<eGroups; ++jg)
{
elecs_inside(iat,jg).clear();
elecs_inside_dist(iat,jg).clear();
elecs_inside_displ(iat,jg).clear();
elecs_inside(jg,iat).clear();
elecs_inside_dist(jg,iat).clear();
elecs_inside_displ(jg,iat).clear();
}
for(int jg=0; jg<eGroups; ++jg)
@ -396,9 +396,9 @@ public:
for(int iat=0; iat<Nion; ++iat)
if(eI_table.Distances[jel][iat]<Ion_cutoff[iat])
{
elecs_inside(iat,jg).push_back(jel);
elecs_inside_dist(iat,jg).push_back(eI_table.Distances[jel][iat]);
elecs_inside_displ(iat,jg).push_back(eI_table.Displacements[jel][iat]);
elecs_inside(jg,iat).push_back(jel);
elecs_inside_dist(jg,iat).push_back(eI_table.Distances[jel][iat]);
elecs_inside_displ(jg,iat).push_back(eI_table.Displacements[jel][iat]);
}
}
@ -515,16 +515,16 @@ public:
for (int jat=0; jat < Nion; jat++)
{
bool inside = eI_table.Temp_r[jat] < Ion_cutoff[jat];
auto iter = find(elecs_inside(jat,ig).begin(), elecs_inside(jat,ig).end(), iat);
auto iter_dist = elecs_inside_dist(jat,ig).begin()+std::distance(elecs_inside(jat,ig).begin(),iter);
auto iter_displ = elecs_inside_displ(jat,ig).begin()+std::distance(elecs_inside(jat,ig).begin(),iter);
auto iter = find(elecs_inside(ig,jat).begin(), elecs_inside(ig,jat).end(), iat);
auto iter_dist = elecs_inside_dist(ig,jat).begin()+std::distance(elecs_inside(ig,jat).begin(),iter);
auto iter_displ = elecs_inside_displ(ig,jat).begin()+std::distance(elecs_inside(ig,jat).begin(),iter);
if(inside)
{
if(iter==elecs_inside(jat,ig).end())
if(iter==elecs_inside(ig,jat).end())
{
elecs_inside(jat,ig).push_back(iat);
elecs_inside_dist(jat,ig).push_back(eI_table.Temp_r[jat]);
elecs_inside_displ(jat,ig).push_back(eI_table.Temp_dr[jat]);
elecs_inside(ig,jat).push_back(iat);
elecs_inside_dist(ig,jat).push_back(eI_table.Temp_r[jat]);
elecs_inside_displ(ig,jat).push_back(eI_table.Temp_dr[jat]);
}
else
{
@ -534,14 +534,14 @@ public:
}
else
{
if(iter!=elecs_inside(jat,ig).end())
if(iter!=elecs_inside(ig,jat).end())
{
*iter = elecs_inside(jat,ig).back();
elecs_inside(jat,ig).pop_back();
*iter_dist = elecs_inside_dist(jat,ig).back();
elecs_inside_dist(jat,ig).pop_back();
*iter_displ = elecs_inside_displ(jat,ig).back();
elecs_inside_displ(jat,ig).pop_back();
*iter = elecs_inside(ig,jat).back();
elecs_inside(ig,jat).pop_back();
*iter_dist = elecs_inside_dist(ig,jat).back();
elecs_inside_dist(ig,jat).pop_back();
*iter_displ = elecs_inside_displ(ig,jat).back();
elecs_inside_displ(ig,jat).pop_back();
}
}
}
@ -596,12 +596,12 @@ public:
const int iat = ions_nearby[iind];
const int ig = Ions.GroupID[iat];
const valT r_jI = distjI[iat];
for(int kind=0; kind<elecs_inside(iat,kg).size(); kind++)
for(int kind=0; kind<elecs_inside(kg,iat).size(); kind++)
{
const int kel=elecs_inside(iat,kg)[kind];
const int kel=elecs_inside(kg,iat)[kind];
if(kel!=jel)
{
DistkI_Compressed[kel_counter]=elecs_inside_dist(iat,kg)[kind];
DistkI_Compressed[kel_counter]=elecs_inside_dist(kg,iat)[kind];
Distjk_Compressed[kel_counter]=distjk[kel];
DistjI_Compressed[kel_counter]=r_jI;
kel_counter++;
@ -746,15 +746,15 @@ public:
const int ig = Ions.GroupID[iat];
const valT r_jI = distjI[iat];
const posT disp_Ij = displjI[iat];
for(int kind=0; kind<elecs_inside(iat,kg).size(); kind++)
for(int kind=0; kind<elecs_inside(kg,iat).size(); kind++)
{
const int kel=elecs_inside(iat,kg)[kind];
const int kel=elecs_inside(kg,iat)[kind];
if(kel<kelmax && kel!=jel)
{
DistkI_Compressed[kel_counter]=elecs_inside_dist(iat,kg)[kind];
DistkI_Compressed[kel_counter]=elecs_inside_dist(kg,iat)[kind];
DistjI_Compressed[kel_counter]=r_jI;
Distjk_Compressed[kel_counter]=distjk[kel];
Disp_kI_Compressed(kel_counter)=elecs_inside_displ(iat,kg)[kind];
Disp_kI_Compressed(kel_counter)=elecs_inside_displ(kg,iat)[kind];
Disp_jI_Compressed(kel_counter)=disp_Ij;
Disp_jk_Compressed(kel_counter)=displjk[kel];
DistIndice_k[kel_counter]=kel;
@ -869,22 +869,22 @@ public:
{
const int ig=Ions.GroupID[iat];
for(int jg=0; jg<eGroups; ++jg)
for(int jind=0; jind<elecs_inside(iat,jg).size(); jind++)
for(int jind=0; jind<elecs_inside(jg,iat).size(); jind++)
{
const int jel=elecs_inside(iat,jg)[jind];
const valT r_Ij = elecs_inside_dist(iat,jg)[jind];
const int jel=elecs_inside(jg,iat)[jind];
const valT r_Ij = elecs_inside_dist(jg,iat)[jind];
const posT disp_Ij = cminus*eI_table.Displacements[jel][iat];
const valT r_Ij_inv = cone/r_Ij;
for(int kg=0; kg<eGroups; ++kg)
for(int kind=0; kind<elecs_inside(iat,kg).size(); kind++)
for(int kind=0; kind<elecs_inside(kg,iat).size(); kind++)
{
const int kel=elecs_inside(iat,kg)[kind];
const int kel=elecs_inside(kg,iat)[kind];
if(kel<jel)
{
const FT& feeI(*F(ig,jg,kg));
const valT r_Ik = elecs_inside_dist(iat,kg)[kind];
const valT r_Ik = elecs_inside_dist(kg,iat)[kind];
const posT disp_Ik = cminus*eI_table.Displacements[kel][iat];
const valT r_Ik_inv = cone/r_Ik;