must write gradient outside of gradient function to preserve const

ahurta92 · Jul 1, 2024 · 9a2d55f · 9a2d55f
1 parent a15f76c
commit 9a2d55f
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diff --git a/src/apps/moldft/moldft.cc b/src/apps/moldft/moldft.cc
@@ -173,7 +173,10 @@ int main(int argc, char **argv) {
                         brho = calc.make_density(world, calc.bocc, calc.bmo);
                     rho.gaxpy(1.0, brho, 1.0);
 
-                    if (calc.param.derivatives()) calc.derivatives(world, rho);
+                    if (calc.param.derivatives()){
+                        auto gradient=calc.derivatives(world, rho);
+                        calc.e_data.add_gradient(gradient);
+                    }
                     // automatically print dipole moment and output scf info
                     std::map<std::string, double> results;
                     results["scf_energy"] = calc.current_energy;

diff --git a/src/madness/chem/SCF.cc b/src/madness/chem/SCF.cc
@@ -1456,7 +1456,6 @@ tensorT SCF::derivatives(World& world, const functionT& rho) const {
                    r[i * 3 + 2]);
         }
     }
-    e_data.add_gradient(r);
     return r;
 }