scnc
/
qmcpack
mirror of https://github.com/QMCPACK/qmcpack.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

change in accumulate behavior. DMC does it after adjust

This commit is contained in:
Peter Doak 2019-10-28 10:57:00 -04:00
parent 2c9b59e360
commit 3ba3fede2e
2 changed files with 8 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
src/QMCDrivers/DMC/DMCBatched.cpp
View File

@ -268,6 +268,7 @@ void DMCBatched::advanceWalkers(const StateForThread& sft,
ParticleSet::flex_rejectMove(elec_reject_list, iat);
}
}
std::for_each(crowd.get_walker_twfs().begin(), crowd.get_walker_twfs().end(),
[](auto& twf) { twf.get().completeUpdates(); });
@ -352,6 +353,7 @@ void DMCBatched::advanceWalkers(const StateForThread& sft,
savePropertiesIntoWalker(moved.walker_hamiltonians[iw], moved.walkers[iw]);
timers.collectables_timer.stop();
}
for (int iw = 0; iw < stalled.walkers.size(); ++iw)
{
MCPWalker& stalled_walker = stalled.walkers[iw];
@ -367,8 +369,7 @@ void DMCBatched::advanceWalkers(const StateForThread& sft,
FullPrecRealType& stalled_new_walker_energy = stalled.new_energies[iw];
FullPrecRealType& stalled_old_walker_energy = stalled.old_energies[iw];
stalled_new_walker_energy = stalled_old_walker_energy;
RealType& gf_acc = stalled.gf_accs[iw];
gf_acc = 1.0;
stalled.gf_accs[iw].get() = 1.0;
stalled_walker.Weight *= sft.branch_engine.branchWeight(stalled_new_walker_energy, stalled_old_walker_energy);
}
@ -495,9 +496,13 @@ bool DMCBatched::run()
crowd_task(runDMCStep, dmc_state, timers_, std::ref(step_contexts_), std::ref(crowds_));
branch_engine_->branch(step, crowds_, population_);
for (auto& crowd_ptr : crowds_)
crowd_ptr->clearWalkers();
population_.distributeWalkers(crowds_.begin(), crowds_.end(), walkers_per_crowd_);
for(UPtr<Crowd>& crowd_ptr: crowds_)
crowd_ptr->accumulate(population_.get_num_global_walkers());
}
RefVector<ScalarEstimatorBase> all_scalar_estimators;

2
src/QMCDrivers/WalkerControlBase.h
View File

@ -129,7 +129,7 @@ public:
int sortWalkers(MCWalkerConfiguration& W);
struct PopulationAdjustment {
int num_walkers; // This seems neglected I wouldn't trust
int num_walkers; // This is the number of walkers we are adjusting to
RefVector<MCPWalker> good_walkers;
std::vector<int> copies_to_make;
RefVector<MCPWalker> bad_walkers;