Merge pull request #5178 from camelto2/soecp_fast_fix

fix missing call in SOECPotential::evaluateValueAndDerivatives
QMCPACK · Sep 20, 2024 · 0d3f1ea · 0d3f1ea
2 parents 0a97591 + d4a6b8c
commit 0d3f1ea
Showing 1 changed file with 6 additions and 1 deletion.
diff --git a/src/QMCHamiltonians/SOECPotential.cpp b/src/QMCHamiltonians/SOECPotential.cpp
@@ -128,7 +128,12 @@ SOECPotential::Return_t SOECPotential::evaluateValueAndDerivatives(ParticleSet&
     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,
+                                                        dhpsioverpsi);
+
+        else
+          value_ += pp_[iat]->evaluateValueAndDerivatives(P, iat, psi_, jel, dist[iat], -displ[iat], optvars, dlogpsi,
                                                         dhpsioverpsi);
   }
   return value_;