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Fix single det + WFOpt #2683

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merged 4 commits into from
Sep 8, 2020
Merged

Fix single det + WFOpt #2683

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837d8a2
Add safeguard.
ye-luo Sep 6, 2020
fb695a3
Fix a bug introduced in 16845f9
ye-luo Sep 6, 2020
9df9dd9
Formatting
ye-luo Sep 7, 2020
35f78c6
Merge branch 'develop' into fix-opt
ye-luo Sep 8, 2020
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7 changes: 7 additions & 0 deletions src/QMCDrivers/WFOpt/QMCCostFunctionBase.h
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Original file line number Diff line number Diff line change
Expand Up @@ -176,6 +176,13 @@ class QMCCostFunctionBase : public CostFunctionBase<QMCTraits::RealType>, public

inline const opt_variables_type& getOptVariables() const { return OptVariables; }

/// return variance after checkConfigurations
inline Return_rt getVariance() const
{
return SumValue[SUM_ESQ_WGT] / SumValue[SUM_WGT] -
(SumValue[SUM_E_WGT] / SumValue[SUM_WGT]) * (SumValue[SUM_E_WGT] / SumValue[SUM_WGT]);
}

protected:
///walker ensemble
MCWalkerConfiguration& W;
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72 changes: 40 additions & 32 deletions src/QMCDrivers/WFOpt/QMCLinearOptimize.cpp
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Expand Up @@ -79,28 +79,35 @@ void QMCLinearOptimize::addConfiguration(const std::string& a)

void QMCLinearOptimize::start()
{
//close files automatically generated by QMCDriver
// branchEngine->finalize();
//generate samples
generate_samples_timer_.start();
generateSamples();
generate_samples_timer_.stop();
//store active number of walkers
NumOfVMCWalkers = W.getActiveWalkers();
{
//generate samples
ScopedTimer local(&generate_samples_timer_);
generateSamples();
//store active number of walkers
NumOfVMCWalkers = W.getActiveWalkers();
}

app_log() << "<opt stage=\"setup\">" << std::endl;
app_log() << " <log>" << std::endl;
//reset the rootname
optTarget->setRootName(RootName);
optTarget->setWaveFunctionNode(wfNode);
app_log() << " Reading configurations from h5FileRoot " << h5FileRoot << std::endl;
//get configuration from the previous run
Timer t1;
initialize_timer_.start();
optTarget->getConfigurations(h5FileRoot);
optTarget->setRng(vmcEngine->getRng());
optTarget->checkConfigurations();
initialize_timer_.stop();
app_log() << " Execution time = " << std::setprecision(4) << t1.elapsed() << std::endl;
{
//get configuration from the previous run
ScopedTimer local(&initialize_timer_);
Timer t2;
optTarget->getConfigurations(h5FileRoot);
optTarget->setRng(vmcEngine->getRng());
optTarget->checkConfigurations();
// check recomputed variance against VMC
auto sigma2_vmc = vmcEngine->getBranchEngine()->vParam[SimpleFixedNodeBranch::SBVP::SIGMA2];
auto sigma2_check = optTarget->getVariance();
if (sigma2_check > 2.0 * sigma2_vmc || sigma2_check < 0.5 * sigma2_vmc)
throw std::runtime_error(
"Safeguard failure: checkConfigurations variance out of [0.5, 2.0] * reference! Please report this bug.\n");
app_log() << " Execution time = " << std::setprecision(4) << t2.elapsed() << std::endl;
}
app_log() << " </log>" << std::endl;
app_log() << "</opt>" << std::endl;
app_log() << "<opt stage=\"main\" walkers=\"" << optTarget->getNumSamples() << "\">" << std::endl;
Expand All @@ -115,30 +122,31 @@ void QMCLinearOptimize::engine_start(cqmc::engine::LMYEngine<ValueType>* EngineO
{
app_log() << "entering engine_start function" << std::endl;

// generate samples
generate_samples_timer_.start();
generateSamples();
generate_samples_timer_.stop();
{
//generate samples
ScopedTimer local(&generate_samples_timer_);
generateSamples();
//store active number of walkers
NumOfVMCWalkers = W.getActiveWalkers();
}

// store active number of walkers
NumOfVMCWalkers = W.getActiveWalkers();
app_log() << "<opt stage=\"setup\">" << std::endl;
app_log() << " <log>" << std::endl;

// reset the root name
optTarget->setRootName(RootName);
optTarget->setWaveFunctionNode(wfNode);
app_log() << " Reading configurations from h5FileRoot " << h5FileRoot << std::endl;

// get configuration from the previous run
Timer t1;
initialize_timer_.start();
optTarget->getConfigurations(h5FileRoot);
optTarget->setRng(vmcEngine->getRng());
optTarget->engine_checkConfigurations(EngineObj, descentEngineObj,
MinMethod); // computes derivative ratios and pass into engine
initialize_timer_.stop();
app_log() << " Execution time = " << std::setprecision(4) << t1.elapsed() << std::endl;
{
// get configuration from the previous run
ScopedTimer local(&initialize_timer_);
Timer t2;
optTarget->getConfigurations(h5FileRoot);
optTarget->setRng(vmcEngine->getRng());
optTarget->engine_checkConfigurations(EngineObj, descentEngineObj,
MinMethod); // computes derivative ratios and pass into engine
app_log() << " Execution time = " << std::setprecision(4) << t2.elapsed() << std::endl;
}
app_log() << " </log>" << std::endl;
app_log() << "</opt>" << std::endl;
app_log() << "<opt stage=\"main\" walkers=\"" << optTarget->getNumSamples() << "\">" << std::endl;
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3 changes: 3 additions & 0 deletions src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp
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Expand Up @@ -643,6 +643,9 @@ void DiracDeterminant<DU_TYPE>::recompute(ParticleSet& P)
{
invertPsiM(psiM_temp, psiM);
}

// invRow becomes invalid after updating the inverse matrix
invRow_id = -1;
}

template<typename DU_TYPE>
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