output gradient to scf.json

ahurta92 · Jul 1, 2024 · a15f76c · a15f76c
1 parent 951da99
commit a15f76c
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diff --git a/src/madness/chem/SCF.cc b/src/madness/chem/SCF.cc
@@ -226,6 +226,10 @@ void scf_data::print_data() {
     for (const auto &[key, value]: e_data) { print(key, " : ", value); }
 }
 
+void scf_data::add_gradient(const Tensor<double> &grad) {
+    gradient = tensor_to_json(grad);
+}
+
 
 //    SCF::SCF(World & world, const char *filename) : SCF(world, (world.rank() == 0 ? std::make_shared<std::ifstream>(filename) : nullptr)){
 //    }
@@ -1452,6 +1456,7 @@ tensorT SCF::derivatives(World& world, const functionT& rho) const {
                    r[i * 3 + 2]);
         }
     }
+    e_data.add_gradient(r);
     return r;
 }
 

diff --git a/src/madness/chem/SCF.h b/src/madness/chem/SCF.h
@@ -171,6 +171,8 @@ class MomentFunctor : public FunctionFunctorInterface<double, 3> {
     class scf_data {
 
         std::map<std::string, std::vector<double>> e_data;
+        json gradient;
+        json hessian;
         int iter;
     public:
 
@@ -181,6 +183,8 @@ class MomentFunctor : public FunctionFunctorInterface<double, 3> {
         void print_data();
 
         void add_data(std::map<std::string, double> values);
+
+        void add_gradient(const Tensor<double> &grad);
     };