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This commit is contained in:
Ye Luo 2018-07-29 11:42:58 -05:00
parent ef5d6c522f
commit 24c64814d6
2 changed files with 6 additions and 11 deletions
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2
src/Particle/ParticleSet.cpp
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@ -87,9 +87,7 @@ ParticleSet::ParticleSet(const ParticleSet& p)
addTable(p.DistTables[i]->origin(),p.DistTables[i]->DTType);
}
for(int i=0; i<p.DistTables.size(); ++i)
{
DistTables[i]->Need_full_table_loadWalker = p.DistTables[i]->Need_full_table_loadWalker;
}
if(p.SK)
{
LRBox=p.LRBox; //copy LRBox

15
src/Particle/ParticleSet.h
View File

@ -278,7 +278,7 @@ public:
*
* Ensure that the distance for this-this is always created first.
*/
int addTable(const ParticleSet& psrc, int dt_type);
int addTable(const ParticleSet& psrc, int dt_type);
/** returns index of a distance table, -1 if not present
* @param psrc source particle set
@ -453,15 +453,12 @@ public:
*/
void saveWalker(Walker_t& awalker);
/** update neighbor list, structure factor and unmark activePtcl
/** update structure factor and unmark activePtcl
*
* Currently the trial wave function depends only on distances and
* doesn't use any neightbor lists from ParticleSet. However, the
* evaluation of non-local pseudopotential relies on the neighbor
* list of electron-ion and the Coulomb interaction needs the
* structure factor. For these reason, donePbyP after the loop of
* single electron moves before evaluating the Hamiltonian.
* unmark activePtcl is more of a safety measure probably not needed.
* The Coulomb interaction evaluation needs the structure factor.
* For these reason, call donePbyP after the loop of single
* electron moves before evaluating the Hamiltonian. Unmark
* activePtcl is more of a safety measure probably not needed.
*/
void donePbyP();