Merge pull request #102 from robertodr/fix-101

__add__ and __iadd__

src/vampyr/trees/trees.h

@@ -2,8 +2,8 @@
 
 #include <filesystem>
 
-#include <pybind11/stl/filesystem.h>
 #include <pybind11/eigen.h>
+#include <pybind11/stl/filesystem.h>
 
 #include <MRCPP/trees/FunctionNode.h>
 #include <MRCPP/trees/FunctionTree.h>
@@ -12,6 +12,18 @@
 #include <MRCPP/trees/TreeIterator.h>
 
 namespace vampyr {
+template <int D>
+auto impl__add__(mrcpp::FunctionTree<D> *inp_a, mrcpp::FunctionTree<D> *inp_b) -> std::unique_ptr<mrcpp::FunctionTree<D>> {
+    using namespace mrcpp;
+    auto out = std::make_unique<FunctionTree<D>>(inp_a->getMRA());
+    FunctionTreeVector<D> vec;
+    vec.push_back({1.0, inp_a});
+    vec.push_back({1.0, inp_b});
+    build_grid(*out, vec);
+    add(-1.0, *out, vec);
+    return out;
+};
+
 template <int D> void trees(pybind11::module &m) {
     using namespace mrcpp;
     namespace py = pybind11;
@@ -30,12 +42,11 @@ template <int D> void trees(pybind11::module &m) {
              py::return_value_policy::reference_internal)
         .def("rootScale", &MWTree<D>::getRootScale)
         .def("depth", &MWTree<D>::getDepth)
-        .def(
-            "setZero",
-            [](MWTree<D> *out) {
-                out->setZero();
-                return out;
-            })
+        .def("setZero",
+             [](MWTree<D> *out) {
+                 out->setZero();
+                 return out;
+             })
         .def("clear", &MWTree<D>::clear)
         .def("setName", &MWTree<D>::setName)
         .def("name", &MWTree<D>::getName)
@@ -61,37 +72,34 @@ template <int D> void trees(pybind11::module &m) {
         .def("integrate", &FunctionTree<D>::integrate)
         .def("quadrature",
              [](FunctionTree<D> *tree) {
+                 if constexpr (D != 1) { throw std::runtime_error("quadrature only implemented for 1D"); }
 
-                if constexpr (D != 1) {
-                    throw std::runtime_error("quadrature only implemented for 1D");
-                }
+                 // Current implementation only makes sense in 1D
 
-                // Current implementation only makes sense in 1D
+                 std::vector<double> vec_pts;
+                 // Iterate over all end nodes
+                 for (int i = 0; i < tree->getNEndNodes(); i++) {
+                     MWNode<D> &node = tree->getEndMWNode(i);
 
-                std::vector<double> vec_pts;
-                // Iterate over all end nodes
-                for (int i = 0; i < tree->getNEndNodes(); i++) {
-                    MWNode<D> &node = tree->getEndMWNode(i);
+                     Eigen::MatrixXd pts;
+                     node.getPrimitiveQuadPts(pts);
 
-                    Eigen::MatrixXd pts;
-                    node.getPrimitiveQuadPts(pts);
+                     // Flatten the MatrixXd and add the points from this node to the vector
+                     vec_pts.insert(vec_pts.end(), pts.data(), pts.data() + pts.size());
+                 }
 
-                    // Flatten the MatrixXd and add the points from this node to the vector
-                    vec_pts.insert(vec_pts.end(), pts.data(), pts.data() + pts.size());
-                }
+                 // Now we need to create an Eigen vector from our std::vector
+                 Eigen::VectorXd final_pts =
+                     Eigen::Map<Eigen::VectorXd, Eigen::Unaligned>(vec_pts.data(), vec_pts.size());
 
-                // Now we need to create an Eigen vector from our std::vector
-                Eigen::VectorXd final_pts = Eigen::Map<Eigen::VectorXd, Eigen::Unaligned>(vec_pts.data(), vec_pts.size());
-
-                // Now final_pts holds all the points from all nodes
-                return final_pts;
+                 // Now final_pts holds all the points from all nodes
+                 return final_pts;
+             })
+        .def("normalize",
+             [](FunctionTree<D> *out) {
+                 out->normalize();
+                 return out;
              })
-        .def(
-            "normalize",
-            [](FunctionTree<D> *out) {
-                out->normalize();
-                return out;
-            })
         .def(
             "saveTree",
             [](FunctionTree<D> &obj, const std::string &filename) {
@@ -137,25 +145,10 @@ template <int D> void trees(pybind11::module &m) {
                 return out;
             },
             py::is_operator())
-        .def(
-            "__add__",
-            [](FunctionTree<D> *inp_a, FunctionTree<D> *inp_b) {
-                auto out = std::make_unique<FunctionTree<D>>(inp_a->getMRA());
-                FunctionTreeVector<D> vec;
-                vec.push_back({1.0, inp_a});
-                vec.push_back({1.0, inp_b});
-                build_grid(*out, vec);
-                add(-1.0, *out, vec);
-                return out;
-            },
-            py::is_operator())
+        .def("__add__", &impl__add__<D>, py::is_operator())
         .def(
             "__iadd__",
-            [](FunctionTree<D> *out, FunctionTree<D> *inp) {
-                refine_grid(*out, *inp);
-                out->add(1.0, *inp);
-                return out;
-            },
+            [](FunctionTree<D> *out, FunctionTree<D> *inp) { return impl__add__<D>(out, inp); },
             py::is_operator())
         .def(
             "__sub__",
@@ -292,11 +285,11 @@ template <int D> void trees(pybind11::module &m) {
         .def("hasParent", &MWNode<D>::hasParent)
         .def("hasCoefs", &MWNode<D>::hasCoefs)
         .def("quadrature",
-            [](MWNode<D> &node) {
-                Eigen::MatrixXd pts;
-                node.getPrimitiveQuadPts(pts);
-                return pts;
-            })
+             [](MWNode<D> &node) {
+                 Eigen::MatrixXd pts;
+                 node.getPrimitiveQuadPts(pts);
+                 return pts;
+             })
         .def("center", &MWNode<D>::getCenter)
         .def("upperBounds", &MWNode<D>::getUpperBounds)
         .def("lowerBounds", &MWNode<D>::getLowerBounds)