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fix missing call in SOECPotential::evaluateValueAndDerivatives #5178

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merged 2 commits into from
Sep 20, 2024
Merged

fix missing call in SOECPotential::evaluateValueAndDerivatives #5178

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d52b55d
add missing function call
camelto2 Sep 20, 2024
d4a6b8c
Merge branch 'develop' into soecp_fast_fix
prckent Sep 20, 2024
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7 changes: 6 additions & 1 deletion src/QMCHamiltonians/SOECPotential.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -128,7 +128,12 @@
const auto& displ = ble.getDisplRow(jel);
for (int iat = 0; iat < num_ions_; iat++)
if (pp_[iat] != nullptr && dist[iat] < pp_[iat]->getRmax())
value_ += pp_[iat]->evaluateValueAndDerivatives(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,
if (use_exact_spin_)
value_ += pp_[iat]->evaluateValueAndDerivativesExactSpinIntegration(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,

Check warning on line 132 in src/QMCHamiltonians/SOECPotential.cpp

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src/QMCHamiltonians/SOECPotential.cpp#L132 

Added line #L132 was not covered by tests
dhpsioverpsi);

else
value_ += pp_[iat]->evaluateValueAndDerivatives(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,

Check warning on line 136 in src/QMCHamiltonians/SOECPotential.cpp

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src/QMCHamiltonians/SOECPotential.cpp#L136 

Added line #L136 was not covered by tests
dhpsioverpsi);
}
return value_;
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