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DescentEngine pointer and initialization fixes #6044

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DescentEngine pointer and initialization fixes #6044

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11 changes: 7 additions & 4 deletions src/QMCDrivers/WFOpt/QMCCostFunction.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -346,14 +346,16 @@ void QMCCostFunction::checkConfigurations(EngineHandle& handle)
*In future, both the LM and descent engines should be children of some parent engine base class.
* */
void QMCCostFunction::engine_checkConfigurations(cqmc::engine::LMYEngine<Return_t>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
const std::string& MinMethod)
{
const auto num_opt_vars = opt_vars.size();
if (MinMethod == "descent")
{
if (!descentEngineObj)
throw std::runtime_error("Descent optimization requires a DescentEngine");
//Reset vectors and scalars from any previous iteration
descentEngineObj.prepareStorage(omp_get_max_threads(), num_opt_vars);
descentEngineObj->prepareStorage(omp_get_max_threads(), num_opt_vars);
}
RealType et_tot = 0.0;
RealType e2_tot = 0.0;
Expand Down Expand Up @@ -438,7 +440,8 @@ void QMCCostFunction::engine_checkConfigurations(cqmc::engine::LMYEngine<Return_
std::vector<FullPrecValueType> der_rat_samp_comp(der_rat_samp.begin(), der_rat_samp.end());
std::vector<FullPrecValueType> le_der_samp_comp(le_der_samp.begin(), le_der_samp.end());

descentEngineObj.takeSample(ip, der_rat_samp_comp, le_der_samp_comp, le_der_samp_comp, 1.0, saved[REWEIGHT]);
descentEngineObj->takeSample(ip, der_rat_samp_comp, le_der_samp_comp, le_der_samp_comp, 1.0,
saved[REWEIGHT]);
}
#endif
}
Expand Down Expand Up @@ -480,7 +483,7 @@ void QMCCostFunction::engine_checkConfigurations(cqmc::engine::LMYEngine<Return_
if (MinMethod == "adaptive")
EngineObj.sample_finish();
else if (MinMethod == "descent")
descentEngineObj.sample_finish();
descentEngineObj->sample_finish();
#endif

app_log().flush();
Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/WFOpt/QMCCostFunction.h
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Expand Up @@ -41,7 +41,7 @@ class QMCCostFunction : public QMCCostFunctionBase, public CloneManager
void checkConfigurations(EngineHandle& handle) override;
#ifdef HAVE_LMY_ENGINE
void engine_checkConfigurations(cqmc::engine::LMYEngine<Return_t>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
const std::string& MinMethod) override;
#endif

Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/WFOpt/QMCCostFunctionBase.h
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Expand Up @@ -159,7 +159,7 @@ class QMCCostFunctionBase : public MPIObjectBase
virtual void checkConfigurationsSR(EngineHandle& handle);
#ifdef HAVE_LMY_ENGINE
virtual void engine_checkConfigurations(cqmc::engine::LMYEngine<Return_t>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
const std::string& MinMethod) = 0;

#endif
Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/WFOpt/QMCCostFunctionBatched.cpp
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Expand Up @@ -627,7 +627,7 @@ void QMCCostFunctionBatched::checkConfigurationsSR(EngineHandle& handle)

#ifdef HAVE_LMY_ENGINE
void QMCCostFunctionBatched::engine_checkConfigurations(cqmc::engine::LMYEngine<Return_t>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
const std::string& MinMethod)
{ APP_ABORT("LMYEngine not implemented with batch optimization"); }
#endif
Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/WFOpt/QMCCostFunctionBatched.h
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Expand Up @@ -55,7 +55,7 @@ class QMCCostFunctionBatched : public QMCCostFunctionBase, public QMCTraits
void checkConfigurationsSR(EngineHandle& handle) override;
#ifdef HAVE_LMY_ENGINE
void engine_checkConfigurations(cqmc::engine::LMYEngine<Return_t>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
const std::string& MinMethod) override;
#endif

Expand Down
8 changes: 4 additions & 4 deletions src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimize.cpp
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Expand Up @@ -981,7 +981,7 @@ bool QMCFixedSampleLinearOptimize::adaptive_three_shift_run()
EngineObj->reset();

// generate samples and compute weights, local energies, and derivative vectors
engine_start(*EngineObj, *descentEngineObj, MinMethod);
engine_start(*EngineObj, descentEngineObj.get(), MinMethod);

// get dimension of the linear method matrices
size_t N = numParams + 1;
Expand Down Expand Up @@ -1018,7 +1018,7 @@ bool QMCFixedSampleLinearOptimize::adaptive_three_shift_run()
finish();

// take sample
engine_start(*EngineObj, *descentEngineObj, MinMethod);
engine_start(*EngineObj, descentEngineObj.get(), MinMethod);
}

// say what we are doing
Expand Down Expand Up @@ -1396,7 +1396,7 @@ bool QMCFixedSampleLinearOptimize::descent_run()
optTarget->setneedGrads(true);

//Compute Lagrangian derivatives needed for parameter updates with engine_checkConfigurations, which is called inside engine_start
engine_start(*EngineObj, *descentEngineObj, MinMethod);
engine_start(*EngineObj, descentEngineObj.get(), MinMethod);

int descent_num = descentEngineObj->getDescentNum();

Expand Down Expand Up @@ -1519,7 +1519,7 @@ void QMCFixedSampleLinearOptimize::start()

#ifdef HAVE_LMY_ENGINE
void QMCFixedSampleLinearOptimize::engine_start(cqmc::engine::LMYEngine<ValueType>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
std::string MinMethod)
{
app_log() << "entering engine_start function" << std::endl;
Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimize.h
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Expand Up @@ -234,7 +234,7 @@ class QMCFixedSampleLinearOptimize : public QMCDriver, public LinearMethod, priv
void start();
#ifdef HAVE_LMY_ENGINE
void engine_start(cqmc::engine::LMYEngine<ValueType>& EngineObj,
DescentEngine& descentEngineObj,
DescentEngine* descentEngineObj,
std::string MinMethod);
#endif
///common operation to finish optimization, used by the derived classes
Expand Down
3 changes: 3 additions & 0 deletions src/formic/utils/lmyengine/engine.cpp
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Expand Up @@ -106,6 +106,9 @@ cqmc::engine::LMYEngine<S>::LMYEngine(const formic::VarDeps* dep_ptr,
_lm_ham_shift_i(lm_ham_shift_i),
_lm_ham_shift_s(lm_ham_shift_s),
_lm_max_update_abs(lm_max_update_abs),
_le_list(1),
_vg(1),
_weight(1),
_shift_scale(shift_scale),
_dep_ptr(dep_ptr),
_mbuilder(_der_rat,
Expand Down
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