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Move if BF to BackFlowStopper. remove unneeded variables

This commit is contained in:
Shiv Upadhyay 2021-03-01 16:53:08 -05:00
parent 8c7de661d6
commit 567c21b64d
2 changed files with 16 additions and 48 deletions
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58
src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.cpp
View File

@ -296,10 +296,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::evalGrad_impl_no
WaveFunctionComponent::GradType MultiSlaterDeterminantFast::evalGrad(ParticleSet& P, int iat)
{
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: evalGrad\n");
}
BackFlowStopper("Fast MSD+BF: evalGrad\n");
ScopedTimer local_timer(EvalGradTimer);
@ -316,10 +313,7 @@ WaveFunctionComponent::GradType MultiSlaterDeterminantFast::evalGrad(ParticleSet
WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::ratioGrad(ParticleSet& P, int iat, GradType& grad_iat)
{
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: ratioGrad\n");
}
BackFlowStopper("Fast MSD+BF: ratioGrad\n");
ScopedTimer local_timer(RatioGradTimer);
UpdateMode = ORB_PBYP_PARTIAL;
@ -371,14 +365,8 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::ratio_impl_no_pr
{
ValueType t = cptr[i];
for (size_t id = 0; id < Dets.size(); id++)
{
if (id != det_id)
{
const ValueType* restrict detValues1 = Dets[id]->detValues.data();
const size_t* restrict det1 = (*C2node)[id].data();
t *= detValues1[det1[i]];
}
}
t *= Dets[id]->detValues.data()[(*C2node)[id].data()[i]];
t *= detValues0[det0[i]];
psi += t;
}
@ -388,10 +376,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::ratio_impl_no_pr
// use ci_node for this routine only
WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::ratio(ParticleSet& P, int iat)
{
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: ratio\n");
}
BackFlowStopper("Fast MSD+BF: ratio\n");
ScopedTimer local_timer(RatioTimer);
UpdateMode = ORB_PBYP_RATIO;
@ -410,10 +395,7 @@ void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat, bool safe_t
{
// this should depend on the type of update, ratio / ratioGrad
// for now is incorrect fot ratio(P,iat,dG,dL) updates
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: acceptMove\n");
}
BackFlowStopper("Fast MSD+BF: acceptMove\n");
ScopedTimer local_timer(AccRejTimer);
// update psiCurrent,myG_temp,myL_temp
@ -425,10 +407,7 @@ void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat, bool safe_t
void MultiSlaterDeterminantFast::restore(int iat)
{
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: restore\n");
}
BackFlowStopper("Fast MSD+BF: restore\n");
ScopedTimer local_timer(AccRejTimer);
Dets[getDetID(iat)]->restore(iat);
@ -437,10 +416,7 @@ void MultiSlaterDeterminantFast::restore(int iat)
void MultiSlaterDeterminantFast::registerData(ParticleSet& P, WFBufferType& buf)
{
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: restore\n");
}
BackFlowStopper("Fast MSD+BF: restore\n");
for (size_t id = 0; id < Dets.size(); id++)
Dets[id]->registerData(P, buf);
@ -471,10 +447,7 @@ WaveFunctionComponent::LogValueType MultiSlaterDeterminantFast::updateBuffer(Par
void MultiSlaterDeterminantFast::copyFromBuffer(ParticleSet& P, WFBufferType& buf)
{
if (usingBF)
{
BackFlowStopper("Fast MSD+BF: copyFromBuffer\n");
}
BackFlowStopper("Fast MSD+BF: copyFromBuffer\n");
for (size_t id = 0; id < Dets.size(); id++)
Dets[id]->copyFromBuffer(P, buf);
@ -780,9 +753,7 @@ void MultiSlaterDeterminantFast::evaluateDerivatives(ParticleSet& P,
}
ValueType dhpsi = (RealType)-0.5 * (q0 - dlogpsi[kk] * lapl_sum) - dlogpsi[kk] * gg;
for (size_t id = 0; id < Dets.size(); id++)
{
dhpsi -= v[id];
}
dhpsioverpsi[kk] = dhpsi;
}
}
@ -844,13 +815,9 @@ void MultiSlaterDeterminantFast::evaluateDerivativesWF(ParticleSet& P,
for (int k = 0; k < (*DetsPerCSF)[ip]; k++)
{
ValueType t = CSFexpansion_p[cnt] * psiinv;
// assume that evaluateLog has been called in opt routine before
for (size_t id = 0; id < Dets.size(); id++)
{
size_t spinC = (*C2node)[id][cnt];
// assume that evaluateLog has been called in opt routine before
ValueVector_t& detValues_spin = Dets[id]->detValues;
t *= detValues_spin[spinC];
}
t *= Dets[id]->detValues[(*C2node)[id][cnt]];
cdet += t;
cnt++;
}
@ -867,12 +834,9 @@ void MultiSlaterDeterminantFast::evaluateDerivativesWF(ParticleSet& P,
if (kk < 0)
continue;
ValueType cdet = psiinv;
// assume that evaluateLog has been called in opt routine before
for (size_t id = 0; id < Dets.size(); id++)
{
size_t spinC = (*C2node)[id][i];
// assume that evaluateLog has been called in opt routine before
cdet *= Dets[id]->detValues[(*C2node)[id][i]];
}
dlogpsi[kk] = cdet;
}
}

6
src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.h
View File

@ -83,7 +83,11 @@ public:
//builds orbital rotation parameters using MultiSlater member variables
void buildOptVariables();
void BackFlowStopper(const std::string& func_name) { throw std::runtime_error(func_name + " not implemented!\n"); }
void BackFlowStopper(const std::string& func_name)
{
if (usingBF)
throw std::runtime_error(func_name + " not implemented!\n");
}
///set BF pointers
void setBF(BackflowTransformation* bf)
{