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Hamiltonian updates for batched estimators #5295

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merged 4 commits into from
Feb 6, 2025
Merged

Hamiltonian updates for batched estimators #5295

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b931a87
CoulombPotential explicit compilation, mw support,rm templating
PDoakORNL Jan 31, 2025
70c3cb9
correct decay of mw with toperator for energydensity
PDoakORNL Jan 31, 2025
c33604e
update APP_ABORT to throw runtime
PDoakORNL Feb 5, 2025
eb189e4
changes for review
PDoakORNL Feb 5, 2025
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1 change: 1 addition & 0 deletions src/QMCHamiltonians/CMakeLists.txt
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Expand Up @@ -23,6 +23,7 @@ set(HAMSRCS
QMCHamiltonian.cpp
Hdispatcher.cpp
BareKineticEnergy.cpp
CoulombPotential.cpp
CoulombPBCAA.cpp
CoulombPBCAB.cpp
EwaldRef.cpp
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41 changes: 39 additions & 2 deletions src/QMCHamiltonians/CoulombPBCAA.cpp
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Expand Up @@ -23,6 +23,7 @@
#include <ResourceCollection.h>
#include <Message/UniformCommunicateError.h>
#include "Numerics/OneDimCubicSplineLinearGrid.h"
#include <numeric>

namespace qmcplusplus
{
Expand Down Expand Up @@ -123,6 +124,7 @@
{
app_log() << " Check passed." << std::endl;
}

}
prefix_ = "F_AA";
app_log() << " Maximum K shell " << AA->MaxKshell << std::endl;
Expand Down Expand Up @@ -317,6 +319,30 @@

for (const ListenerVector<RealType>& listener : listeners)
listener.report(walker_index, name, v_sample);

#ifndef NDEBUG
RealType Vlrnow = cpbcaa.evalLR(pset);
RealType Vsrnow = cpbcaa.evalSR(pset);
RealType Vcnow = cpbcaa.myConst;
RealType Vcsum = std::accumulate(pp_consts.begin(), pp_consts.end(), 0.0);
RealType Vnow = Vlrnow + Vsrnow + Vcnow;
RealType Vsum = std::accumulate(v_sample.begin(), v_sample.end(), 0.0);
if (std::abs(Vsum - Vnow) > TraceManager::trace_tol)
{
app_log() << "accumtest: CoulombPBCAA::evaluate()" << std::endl;
app_log() << "accumtest: tot:" << Vnow << std::endl;
app_log() << "accumtest: sum:" << Vsum << std::endl;
throw std::runtime_error("Trace check failed");
}
if (std::abs(Vcsum - Vcnow) > TraceManager::trace_tol)
{
app_log() << "accumtest: CoulombPBCAA::evalConsts()" << std::endl;
app_log() << "accumtest: tot:" << Vcnow << std::endl;
app_log() << "accumtest: sum:" << Vcsum << std::endl;
throw std::runtime_error("Trace check failed");
}
#endif

return value;
};

Expand All @@ -327,6 +353,17 @@
}
}

void CoulombPBCAA::mw_evaluatePerParticleWithToperator(const RefVectorWithLeader<OperatorBase>& o_list,

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const RefVectorWithLeader<TrialWaveFunction>& wf_list,
const RefVectorWithLeader<ParticleSet>& p_list,
const std::vector<ListenerVector<RealType>>& listeners,
const std::vector<ListenerVector<RealType>>& ion_listeners) const

{
mw_evaluatePerParticle(o_list, wf_list, p_list, listeners, ion_listeners);

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}


void CoulombPBCAA::evaluateIonDerivs(ParticleSet& P,
ParticleSet& ions,
TrialWaveFunction& psi,
Expand Down Expand Up @@ -631,7 +668,7 @@
}


CoulombPBCAA::Return_t CoulombPBCAA::evalSR(ParticleSet& P)
CoulombPBCAA::Return_t CoulombPBCAA::evalSR(const ParticleSet& P) const
{
ScopedTimer local_timer(evalSR_timer_);
const auto& d_aa(P.getDistTableAA(d_aa_ID));
Expand Down Expand Up @@ -738,7 +775,7 @@
return values;
}

CoulombPBCAA::Return_t CoulombPBCAA::evalLR(ParticleSet& P)
CoulombPBCAA::Return_t CoulombPBCAA::evalLR(const ParticleSet& P) const
{
ScopedTimer local_timer(evalLR_timer_);
mRealType res = 0.0;
Expand Down
9 changes: 7 additions & 2 deletions src/QMCHamiltonians/CoulombPBCAA.h
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Expand Up @@ -113,6 +113,11 @@ struct CoulombPBCAA : public OperatorBase, public ForceBase
const std::vector<ListenerVector<RealType>>& listeners,
const std::vector<ListenerVector<RealType>>& ion_listeners) const override;

void mw_evaluatePerParticleWithToperator(const RefVectorWithLeader<OperatorBase>& o_list,
const RefVectorWithLeader<TrialWaveFunction>& wf_list,
const RefVectorWithLeader<ParticleSet>& p_list,
const std::vector<ListenerVector<RealType>>& listeners,
const std::vector<ListenerVector<RealType>>& ion_listeners) const override;

void evaluateIonDerivs(ParticleSet& P,
ParticleSet& ions,
Expand Down Expand Up @@ -144,12 +149,12 @@ struct CoulombPBCAA : public OperatorBase, public ForceBase
void deleteParticleQuantities() override;
#endif

Return_t evalSR(ParticleSet& P);
Return_t evalSR(const ParticleSet& P) const;

static std::vector<Return_t> mw_evalSR_offload(const RefVectorWithLeader<OperatorBase>& o_list,
const RefVectorWithLeader<ParticleSet>& p_list);

Return_t evalLR(ParticleSet& P);
Return_t evalLR(const ParticleSet& P) const;
Return_t evalSRwithForces(ParticleSet& P);
Return_t evalLRwithForces(ParticleSet& P);
Return_t evalConsts(bool report = true);
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10 changes: 10 additions & 0 deletions src/QMCHamiltonians/CoulombPBCAB.cpp
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Expand Up @@ -379,6 +379,16 @@
}
}

void CoulombPBCAB::mw_evaluatePerParticleWithToperator(const RefVectorWithLeader<OperatorBase>& o_list,

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const RefVectorWithLeader<TrialWaveFunction>& wf_list,
const RefVectorWithLeader<ParticleSet>& p_list,
const std::vector<ListenerVector<RealType>>& listeners,
const std::vector<ListenerVector<RealType>>& ion_listeners) const

{
mw_evaluatePerParticle(o_list, wf_list, p_list, listeners, ion_listeners);

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}

/** Evaluate the background term. Other constants are handled by AA potentials.
*
* \f$V_{bg}^{AB}=-\sum_{\alpha}\sum_{\beta} N^{\alpha} N^{\beta} q^{\alpha} q^{\beta} v_s(k=0) \f$
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6 changes: 6 additions & 0 deletions src/QMCHamiltonians/CoulombPBCAB.h
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Expand Up @@ -153,6 +153,12 @@ class CoulombPBCAB : public OperatorBase, public ForceBase
const std::vector<ListenerVector<RealType>>& ion_listeners) const override;


void mw_evaluatePerParticleWithToperator(const RefVectorWithLeader<OperatorBase>& o_list,
const RefVectorWithLeader<TrialWaveFunction>& wf_list,
const RefVectorWithLeader<ParticleSet>& p_list,
const std::vector<ListenerVector<RealType>>& listeners,
const std::vector<ListenerVector<RealType>>& ion_listeners) const override;

void evaluateIonDerivs(ParticleSet& P,
ParticleSet& ions,
TrialWaveFunction& psi,
Expand Down
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