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Merge pull request #4759 from ye-luo/update-summit-recipe 

Relax NaN check in TWF::calcRatioGrad
This commit is contained in:
Ye Luo 2023-10-09 09:47:45 -05:00 committed by GitHub
parent a730b1cd1e 0a9f515993
commit aec55c0f42
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GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 16 additions and 17 deletions
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13
src/QMCHamiltonians/NonLocalECPotential.cpp
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@ -633,12 +633,11 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
//make a non-local move
if (oneTMove)
{
int iat = oneTMove->PID;
const int iat = oneTMove->PID;
Psi.prepareGroup(P, P.getGroupID(iat));
if (P.makeMoveAndCheck(iat, oneTMove->Delta))
{
GradType grad_iat;
Psi.calcRatioGrad(P, iat, grad_iat);
if (P.makeMoveAndCheck(iat, oneTMove->Delta) && Psi.calcRatioGrad(P, iat, grad_iat) != ValueType(0))
{
Psi.acceptMove(P, iat, true);
P.acceptMove(iat);
NonLocalMoveAccepted++;
@ -658,9 +657,8 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
const NonLocalData* oneTMove = nonLocalOps.selectMove(RandomGen(), tmove_xy_);
if (oneTMove)
{
if (P.makeMoveAndCheck(iat, oneTMove->Delta))
if (P.makeMoveAndCheck(iat, oneTMove->Delta) && Psi.calcRatioGrad(P, iat, grad_iat) != ValueType(0))
{
Psi.calcRatioGrad(P, iat, grad_iat);
Psi.acceptMove(P, iat, true);
P.acceptMove(iat);
NonLocalMoveAccepted++;
@ -691,9 +689,8 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
oneTMove = nonLocalOps.selectMove(RandomGen(), iat);
if (oneTMove)
{
if (P.makeMoveAndCheck(iat, oneTMove->Delta))
if (P.makeMoveAndCheck(iat, oneTMove->Delta) && Psi.calcRatioGrad(P, iat, grad_iat) != ValueType(0))
{
Psi.calcRatioGrad(P, iat, grad_iat);
Psi.acceptMove(P, iat, true);
// mark all affected electrons
markAffectedElecs(P.getDistTableAB(myTableIndex), iat);

8
src/QMCWaveFunctions/TrialWaveFunction.cpp
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@ -618,6 +618,7 @@ TrialWaveFunction::ValueType TrialWaveFunction::calcRatioGrad(ParticleSet& P, in
r *= Z[i]->ratioGrad(P, iat, grad_iat);
}
if(r != PsiValueType(0)) // grad_iat is meaningful only when r is strictly non-zero
checkOneParticleGradientsNaN(iat, grad_iat, "TWF::calcRatioGrad");
LogValueType logratio = convertValueToLog(r);
PhaseDiff = std::imag(logratio);
@ -694,10 +695,11 @@ void TrialWaveFunction::mw_calcRatioGrad(const RefVectorWithLeader<TrialWaveFunc
}
}
for (int iw = 0; iw < wf_list.size(); iw++)
{
wf_list[iw].PhaseDiff = std::imag(std::arg(ratios[iw]));
for (const GradType& grads : grad_new.grads_positions)
checkOneParticleGradientsNaN(iat, grads, "TWF::mw_calcRatioGrad");
if (ratios[iw] != PsiValueType(0))
checkOneParticleGradientsNaN(iat, grad_new.grads_positions[iw], "TWF::mw_calcRatioGrad");
}
}
void TrialWaveFunction::printGL(ParticleSet::ParticleGradient& G, ParticleSet::ParticleLaplacian& L, std::string tag)

10
src/QMCWaveFunctions/TrialWaveFunction.h
View File

@ -328,8 +328,8 @@ public:
* It returns a complex value if the wavefunction is complex.
* @param P the active ParticleSet
* @param iat the index of a particle moved to the new position.
* @param grad_iat gradients
* @return ratio value
* @param grad_iat gradients. The consumer must verify if ratio is non-zero.
* @return ratio value. The caller must reject zero ratio moves.
*/
ValueType calcRatioGrad(ParticleSet& P, int iat, GradType& grad_iat);
@ -337,9 +337,9 @@ public:
* It returns a complex value if the wavefunction is complex.
* @param P the active ParticleSet
* @param iat the index of a particle moved to the new position.
* @param grad_iat real space gradient for iat
* @param spingrad_iat spin gradient for iat
* @return ratio value
* @param grad_iat real space gradient for iat. The consumer must verify if ratio is non-zero.
* @param spingrad_iat spin gradient for iat. The consumer must verify if ratio is non-zero.
* @return ratio value. The caller must reject zero ratio moves.
*/
ValueType calcRatioGradWithSpin(ParticleSet& P, int iat, GradType& grad_iat, ComplexType& spingrad_iat);