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Fix last bit of #2330 #2377

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merged 3 commits into from
Apr 13, 2020
Merged

Fix last bit of #2330 #2377

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9aba5c6
Early return should be after makeMoveAndCheck.
ye-luo Apr 12, 2020
77f3b79
Pull out function call from condition.
ye-luo Apr 12, 2020
e8e6f86
Merge branch 'develop' into fix-early-return
ye-luo Apr 12, 2020
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5 changes: 2 additions & 3 deletions src/QMCDrivers/DMC/DMCUpdatePbyPFast.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -81,15 +81,14 @@ void DMCUpdatePbyPWithRejectionFast::advanceWalker(Walker_t& thisWalker, bool re
PosType dr;
DriftModifier->getDrift(tauovermass, grad_iat, dr);
dr += sqrttau * deltaR[iat];
bool is_valid = W.makeMoveAndCheck(iat, dr);
RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]);
rr_proposed += rr;
if (rr > m_r2max)
if (!is_valid || rr > m_r2max)
{
++nRejectTemp;
continue;
}
if (!W.makeMoveAndCheck(iat, dr))
continue;
ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat);
//node is crossed reject the move
if (branchEngine->phaseChanged(Psi.getPhaseDiff()))
Expand Down
5 changes: 2 additions & 3 deletions src/QMCDrivers/DMC/SODMCUpdatePbyPFast.cpp
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Expand Up @@ -83,15 +83,14 @@ void SODMCUpdatePbyPWithRejectionFast::advanceWalker(Walker_t& thisWalker, bool
ds = tauovermass/spinMass*std::real(spingrad_iat); //using raw spin grad, no UNR modifier
dr += sqrttau * deltaR[iat];
ds += std::sqrt(tauovermass/spinMass)*deltaS[iat];
bool is_valid = W.makeMoveAndCheckWithSpin(iat, dr, ds);
RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]);
rr_proposed += rr;
if (rr > m_r2max)
if (!is_valid || rr > m_r2max)
{
++nRejectTemp;
continue;
}
if (!W.makeMoveAndCheckWithSpin(iat, dr, ds))
continue;
ValueType ratio = Psi.calcRatioGradWithSpin(W, iat, grad_iat, spingrad_iat);
//node is crossed reject the move
if (branchEngine->phaseChanged(Psi.getPhaseDiff()))
Expand Down
11 changes: 4 additions & 7 deletions src/QMCDrivers/RMC/RMCUpdatePbyP.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -151,15 +151,14 @@ void RMCUpdatePbyPWithDrift::advanceWalkersVMC()
PosType dr;
DriftModifier->getDrift(tauovermass, grad_iat, dr);
dr += sqrttau * deltaR[iat];
bool is_valid = W.makeMoveAndCheck(iat, dr);
RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]);
rr_proposed += rr;
if (rr > m_r2max)
if (!is_valid || rr > m_r2max)
{
++nRejectTemp;
continue;
}
if (!W.makeMoveAndCheck(iat, dr))
continue;
ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat);
//node is crossed reject the move
if (branchEngine->phaseChanged(Psi.getPhaseDiff()))
Expand Down Expand Up @@ -281,16 +280,14 @@ void RMCUpdatePbyPWithDrift::advanceWalkersRMC()
PosType dr;
DriftModifier->getDrift(tauovermass, grad_iat, dr);
dr += sqrttau * deltaR[iat];
//RealType rr=dot(dr,dr);
bool is_valid = W.makeMoveAndCheck(iat, dr);
RealType rr = tauovermass * dot(deltaR[iat], deltaR[iat]);
rr_proposed += rr;
if (rr > m_r2max)
if (!is_valid || rr > m_r2max)
{
++nRejectTemp;
continue;
}
if (!W.makeMoveAndCheck(iat, dr))
continue;
ValueType ratio = Psi.calcRatioGrad(W, iat, grad_iat);
//node is crossed reject the move
if (branchEngine->phaseChanged(Psi.getPhaseDiff()))
Expand Down