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Make delayed update active only by request #2180

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merged 5 commits into from
Jan 6, 2020
Merged

Make delayed update active only by request #2180

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1de98ba
Add safe_to_delay flag in WFC::acceptMove.
ye-luo Jan 1, 2020
72ebafe
Merge branch 'develop' into safer-DU
ye-luo Jan 3, 2020
1003e48
More accurate unit test.
ye-luo Jan 4, 2020
2fd47c9
Merge branch 'develop' into safer-DU
ye-luo Jan 4, 2020
cad12cb
Merge branch 'develop' into safer-DU
prckent Jan 6, 2020
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2 changes: 1 addition & 1 deletion src/QMCDrivers/CorrelatedSampling/CSVMCUpdatePbyP.cpp
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Expand Up @@ -73,7 +73,7 @@ void CSVMCUpdatePbyP::advanceWalker(Walker_t& thisWalker, bool recompute)
stucked = false;
++nAccept;
for (int ipsi = 0; ipsi < nPsi; ipsi++)
Psi1[ipsi]->acceptMove(W, iat);
Psi1[ipsi]->acceptMove(W, iat, true);

W.acceptMove(iat, true);
//Now we update ratioIJ.
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2 changes: 1 addition & 1 deletion src/QMCDrivers/DMC/DMCBatched.cpp
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Expand Up @@ -263,7 +263,7 @@ void DMCBatched::advanceWalkers(const StateForThread& sft,
}
}

TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat);
TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat, true);
TrialWaveFunction::flex_rejectMove(twf_reject_list, iat);

ParticleSet::flex_acceptMove(elec_accept_list, iat, true);
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2 changes: 1 addition & 1 deletion src/QMCDrivers/DMC/DMCUpdatePbyPFast.cpp
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Expand Up @@ -108,7 +108,7 @@ void DMCUpdatePbyPWithRejectionFast::advanceWalker(Walker_t& thisWalker, bool re
if (RandomGen() < prob)
{
++nAcceptTemp;
Psi.acceptMove(W, iat);
Psi.acceptMove(W, iat, true);
W.acceptMove(iat, true);
rr_accepted += rr;
gf_acc *= prob; //accumulate the ratio
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4 changes: 2 additions & 2 deletions src/QMCDrivers/RMC/RMCUpdatePbyP.cpp
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Expand Up @@ -179,7 +179,7 @@ void RMCUpdatePbyPWithDrift::advanceWalkersVMC()
if (RandomGen() < prob)
{
++nAcceptTemp;
Psi.acceptMove(W, iat);
Psi.acceptMove(W, iat, true);
W.acceptMove(iat, true);
rr_accepted += rr;
gf_acc *= prob; //accumulate the ratio
Expand Down Expand Up @@ -310,7 +310,7 @@ void RMCUpdatePbyPWithDrift::advanceWalkersRMC()
if (RandomGen() < prob)
{
++nAcceptTemp;
Psi.acceptMove(W, iat);
Psi.acceptMove(W, iat, true);
W.acceptMove(iat, true);
rr_accepted += rr;
gf_acc *= prob; //accumulate the ratio
Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/VMC/SOVMCUpdatePbyP.cpp
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Expand Up @@ -111,7 +111,7 @@ void SOVMCUpdatePbyP::advanceWalker(Walker_t& thisWalker, bool recompute)
{
moved = true;
++nAccept;
Psi.acceptMove(W, iat);
Psi.acceptMove(W, iat, true);
W.acceptMove(iat, true);
}
else
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2 changes: 1 addition & 1 deletion src/QMCDrivers/VMC/VMCBatched.cpp
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Expand Up @@ -190,7 +190,7 @@ void VMCBatched::advanceWalkers(const StateForThread& sft,
elec_reject_list.push_back(crowd.get_walker_elecs()[i_accept]);
}

TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat);
TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat, true);
TrialWaveFunction::flex_rejectMove(twf_reject_list, iat);

ParticleSet::flex_acceptMove(elec_accept_list, iat, true);
Expand Down
2 changes: 1 addition & 1 deletion src/QMCDrivers/VMC/VMCUpdatePbyP.cpp
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Expand Up @@ -95,7 +95,7 @@ void VMCUpdatePbyP::advanceWalker(Walker_t& thisWalker, bool recompute)
{
moved = true;
++nAccept;
Psi.acceptMove(W, iat);
Psi.acceptMove(W, iat, true);
W.acceptMove(iat, true);
}
else
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6 changes: 3 additions & 3 deletions src/QMCHamiltonians/NonLocalECPotential.cpp
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Expand Up @@ -351,7 +351,7 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
{
GradType grad_iat;
Psi.calcRatioGrad(P, iat, grad_iat);
Psi.acceptMove(P, iat);
Psi.acceptMove(P, iat, true);
P.acceptMove(iat);
NonLocalMoveAccepted++;
}
Expand All @@ -371,7 +371,7 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
if (P.makeMoveAndCheck(iat, oneTMove->Delta))
{
Psi.calcRatioGrad(P, iat, grad_iat);
Psi.acceptMove(P, iat);
Psi.acceptMove(P, iat, true);
P.acceptMove(iat);
NonLocalMoveAccepted++;
}
Expand Down Expand Up @@ -401,7 +401,7 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
if (P.makeMoveAndCheck(iat, oneTMove->Delta))
{
Psi.calcRatioGrad(P, iat, grad_iat);
Psi.acceptMove(P, iat);
Psi.acceptMove(P, iat, true);
// mark all affected electrons
markAffectedElecs(P.getDistTable(myTableIndex), iat);
P.acceptMove(iat);
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/AGPDeterminant.cpp
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Expand Up @@ -354,7 +354,7 @@ void AGPDeterminant::ratioDown(ParticleSet& P, int iat)

/** move was accepted, update the real container
*/
void AGPDeterminant::acceptMove(ParticleSet& P, int iat)
void AGPDeterminant::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
LogValue += convertValueToLog(curRatio);
//CurrentDet *= curRatio;
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/AGPDeterminant.h
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Expand Up @@ -74,7 +74,7 @@ class AGPDeterminant : public WaveFunctionComponent

/** move was accepted, update the real container
*/
void acceptMove(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);

/** move was rejected. copy the real container to the temporary to move on
*/
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/ConstantOrbital.h
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Expand Up @@ -39,7 +39,7 @@ class ConstantOrbital : public WaveFunctionComponent
return 0.0;
}

virtual void acceptMove(ParticleSet& P, int iat) override {}
virtual void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override {}

virtual void restore(int iat) override {}

Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/ExampleHeComponent.h
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Expand Up @@ -48,7 +48,7 @@ class ExampleHeComponent : public WaveFunctionComponent
ParticleSet::ParticleGradient_t& G,
ParticleSet::ParticleLaplacian_t& L) override;

void acceptMove(ParticleSet& P, int iat) override {}
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override {}

void restore(int iat) override {}

Expand Down
6 changes: 3 additions & 3 deletions src/QMCWaveFunctions/FDLRWfn.cpp
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Expand Up @@ -662,10 +662,10 @@ FDLRWfn::PsiValueType FDLRWfn::ratio(ParticleSet& P, int iat)
/// \param[in] iat the id number of the moved particle
///
///////////////////////////////////////////////////////////////////////////////////////////////
void FDLRWfn::acceptMove(ParticleSet& P, int iat)
void FDLRWfn::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
m_wfn_xpd->acceptMove(P, iat);
m_wfn_xmd->acceptMove(P, iat);
m_wfn_xpd->acceptMove(P, iat, safe_to_delay);
m_wfn_xmd->acceptMove(P, iat, safe_to_delay);

LogValue += convertValueToLog(curRatio);

Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/FDLRWfn.h
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Expand Up @@ -200,7 +200,7 @@ class FDLRWfn : public WaveFunctionComponent

PsiValueType ratio(ParticleSet& P, int iat);

void acceptMove(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);

void restore(int iat);

Expand Down
4 changes: 3 additions & 1 deletion src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp
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Expand Up @@ -223,12 +223,14 @@ void DiracDeterminant<DU_TYPE>::mw_ratioGrad(const std::vector<WaveFunctionCompo
/** move was accepted, update the real container
*/
template<typename DU_TYPE>
void DiracDeterminant<DU_TYPE>::acceptMove(ParticleSet& P, int iat)
void DiracDeterminant<DU_TYPE>::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
const int WorkingIndex = iat - FirstIndex;
LogValue += convertValueToLog(curRatio);
UpdateTimer.start();
updateEng.acceptRow(psiM, WorkingIndex, psiV);
if (!safe_to_delay)
updateEng.updateInvMat(psiM);
// invRow becomes invalid after accepting a move
invRow_id = -1;
if (UpdateMode == ORB_PBYP_PARTIAL)
Expand Down
6 changes: 3 additions & 3 deletions src/QMCWaveFunctions/Fermion/DiracDeterminant.h
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Expand Up @@ -122,14 +122,14 @@ class DiracDeterminant : public DiracDeterminantBase

/** move was accepted, update the real container
*/
void acceptMove(ParticleSet& P, int iat) override;
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override;

void mw_acceptMove(const std::vector<WaveFunctionComponent*>& WFC_list,
const std::vector<ParticleSet*>& P_list,
int iat) override
int iat, bool safe_to_delay = false) override
{
for (int iw = 0; iw < WFC_list.size(); iw++)
WFC_list[iw]->acceptMove(*P_list[iw], iat);
WFC_list[iw]->acceptMove(*P_list[iw], iat, safe_to_delay);
}

void completeUpdates() override;
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/DiracDeterminantCUDA.h
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Expand Up @@ -157,7 +157,7 @@ class DiracDeterminantCUDA : public DiracDeterminantBase
APP_ABORT("Calling DiracDeterminantCUDA::evaluateLog is illegal!");
}

void acceptMove(ParticleSet& P, int iat) { APP_ABORT("Calling DiracDeterminantCUDA::acceptMove is illegal!"); }
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) { APP_ABORT("Calling DiracDeterminantCUDA::acceptMove is illegal!"); }

void restore(int iat) { APP_ABORT("Calling DiracDeterminantCUDA::restore is illegal!"); }

Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/DiracDeterminantWithBackflow.cpp
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Expand Up @@ -567,7 +567,7 @@ DiracDeterminantWithBackflow::LogValueType DiracDeterminantWithBackflow::evaluat

/** move was accepted, update the real container
*/
void DiracDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat)
void DiracDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
LogValue += convertValueToLog(curRatio);
UpdateTimer.start();
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/DiracDeterminantWithBackflow.h
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Expand Up @@ -123,7 +123,7 @@ class DiracDeterminantWithBackflow : public DiracDeterminantBase

/** move was accepted, update the real container
*/
void acceptMove(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);

/** move was rejected. copy the real container to the temporary to move on
*/
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.cpp
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Expand Up @@ -255,7 +255,7 @@ void MultiDiracDeterminant::copyFromBuffer(ParticleSet& P, WFBufferType& buf)

/** move was accepted, update the real container
*/
void MultiDiracDeterminant::acceptMove(ParticleSet& P, int iat)
void MultiDiracDeterminant::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
WorkingIndex = iat - FirstIndex;
switch (UpdateMode)
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.h
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Expand Up @@ -155,7 +155,7 @@ class MultiDiracDeterminant : public WaveFunctionComponent

/** move was accepted, update the real container
*/
void acceptMove(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);

/** move was rejected. copy the real container to the temporary to move on
*/
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiSlaterDeterminant.cpp
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Expand Up @@ -393,7 +393,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminant::ratio(ParticleSet& P
}
}

void MultiSlaterDeterminant::acceptMove(ParticleSet& P, int iat)
void MultiSlaterDeterminant::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
// this should depend on the type of update, ratio / ratioGrad
// for now is incorrect fot ratio(P,iat,dG,dL) updates
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiSlaterDeterminant.h
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Expand Up @@ -95,7 +95,7 @@ class MultiSlaterDeterminant : public WaveFunctionComponent
virtual GradType evalGrad(ParticleSet& P, int iat);
virtual PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat);
virtual PsiValueType ratio(ParticleSet& P, int iat);
virtual void acceptMove(ParticleSet& P, int iat);
virtual void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
virtual void restore(int iat);

virtual void registerData(ParticleSet& P, WFBufferType& buf);
Expand Down
4 changes: 2 additions & 2 deletions src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.cpp
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Expand Up @@ -377,7 +377,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::ratio(ParticleSe
return curRatio;
}

void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat)
void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
// this should depend on the type of update, ratio / ratioGrad
// for now is incorrect fot ratio(P,iat,dG,dL) updates
Expand All @@ -390,7 +390,7 @@ void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat)
psiCurrent *= curRatio;
curRatio = 1.0;

Dets[iat >= nels_up]->acceptMove(P, iat);
Dets[iat >= nels_up]->acceptMove(P, iat, safe_to_delay);
//Dets[DetID[iat]]->acceptMove(P,iat);

AccRejTimer.stop();
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.h
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Expand Up @@ -118,7 +118,7 @@ class MultiSlaterDeterminantFast : public WaveFunctionComponent
APP_ABORT(" Need to implement MultiSlaterDeterminantFast::evaluateRatiosAlltoOne. \n");
}

void acceptMove(ParticleSet& P, int iat) override;
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override;
void restore(int iat) override;

void registerData(ParticleSet& P, WFBufferType& buf) override;
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantWithBackflow.cpp
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Expand Up @@ -355,7 +355,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantWithBackflow::ratio(Pa
}
}

void MultiSlaterDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat)
void MultiSlaterDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
// this should depend on the type of update, ratio / ratioGrad
// for now is incorrect fot ratio(P,iat,dG,dL) updates
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantWithBackflow.h
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Expand Up @@ -65,7 +65,7 @@ class MultiSlaterDeterminantWithBackflow : public MultiSlaterDeterminant
GradType evalGrad(ParticleSet& P, int iat);
PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat);
PsiValueType ratio(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
void restore(int iat);

void registerData(ParticleSet& P, WFBufferType& buf);
Expand Down
8 changes: 4 additions & 4 deletions src/QMCWaveFunctions/Fermion/SlaterDet.h
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Expand Up @@ -162,9 +162,9 @@ class SlaterDet : public WaveFunctionComponent
Dets[det_id]->mw_restore(extract_Det_list(WFC_list, det_id), iat);
}

virtual inline void acceptMove(ParticleSet& P, int iat) override
virtual inline void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override
{
Dets[getDetID(iat)]->acceptMove(P, iat);
Dets[getDetID(iat)]->acceptMove(P, iat, safe_to_delay);

LogValue = 0.0;
for (int i = 0; i < Dets.size(); ++i)
Expand All @@ -173,7 +173,7 @@ class SlaterDet : public WaveFunctionComponent

virtual void mw_acceptMove(const std::vector<WaveFunctionComponent*>& WFC_list,
const std::vector<ParticleSet*>& P_list,
int iat) override
int iat, bool safe_to_delay = false) override
{
constexpr RealType czero(0);

Expand All @@ -185,7 +185,7 @@ class SlaterDet : public WaveFunctionComponent
const std::vector<WaveFunctionComponent*> Det_list(extract_Det_list(WFC_list, i));

if (i == getDetID(iat))
Dets[i]->mw_acceptMove(Det_list, P_list, iat);
Dets[i]->mw_acceptMove(Det_list, P_list, iat, safe_to_delay);

for (int iw = 0; iw < WFC_list.size(); iw++)
WFC_list[iw]->LogValue += Det_list[iw]->LogValue;
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Fermion/SlaterDetWithBackflow.h
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Expand Up @@ -119,7 +119,7 @@ class SlaterDetWithBackflow : public SlaterDet
return GradType();
}

inline void acceptMove(ParticleSet& P, int iat)
inline void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
{
BFTrans->acceptMove(P, iat);
for (int i = 0; i < Dets.size(); i++)
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Jastrow/CountingJastrow.h
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Expand Up @@ -380,7 +380,7 @@ class CountingJastrow : public WaveFunctionComponent
return std::exp(static_cast<PsiValueType>(Jval_t - Jval));
}

void acceptMove(ParticleSet& P, int iat)
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
{
C->acceptMove(P, iat);
// update values for C, FC to those at proposed position
Expand Down
2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Jastrow/J1OrbitalSoA.h
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Expand Up @@ -315,7 +315,7 @@ struct J1OrbitalSoA : public WaveFunctionComponent
inline void restore(int iat) {}

/** Accpted move. Update Vat[iat],Grad[iat] and Lap[iat] */
void acceptMove(ParticleSet& P, int iat)
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
{
if (UpdateMode == ORB_PBYP_RATIO)
{
Expand Down
4 changes: 2 additions & 2 deletions src/QMCWaveFunctions/Jastrow/J2OrbitalSoA.h
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Expand Up @@ -262,7 +262,7 @@ class J2OrbitalSoA : public WaveFunctionComponent

PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat);

void acceptMove(ParticleSet& P, int iat);
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
inline void restore(int iat) {}

/** compute G and L after the sweep
Expand Down Expand Up @@ -548,7 +548,7 @@ typename J2OrbitalSoA<FT>::PsiValueType J2OrbitalSoA<FT>::ratioGrad(ParticleSet&
}

template<typename FT>
void J2OrbitalSoA<FT>::acceptMove(ParticleSet& P, int iat)
void J2OrbitalSoA<FT>::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
{
// get the old u, du, d2u
const auto& d_table = P.getDistTable(my_table_ID_);
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2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h
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Expand Up @@ -480,7 +480,7 @@ class JeeIOrbitalSoA : public WaveFunctionComponent

inline void restore(int iat) {}

void acceptMove(ParticleSet& P, int iat)
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
{
const DistanceTableData& eI_table = P.getDistTable(ei_Table_ID_);
const DistanceTableData& ee_table = P.getDistTable(ee_Table_ID_);
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2 changes: 1 addition & 1 deletion src/QMCWaveFunctions/Jastrow/OneBodyJastrowOrbital.h
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Expand Up @@ -386,7 +386,7 @@ class OneBodyJastrowOrbital : public WaveFunctionComponent

inline void restore(int iat) {}

void acceptMove(ParticleSet& P, int iat)
void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
{
LogValue += U[iat] - curVal;
U[iat] = curVal;
Expand Down
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