Merge branch 'MRChemSoft:master' into one-corner

MRChemSoft · Oct 20, 2024 · 75be31e · 75be31e
2 parents 2e51c57 + 9562ace
commit 75be31e
Showing 1 changed file with 21 additions and 0 deletions.
diff --git a/src/vampyr/operators/derivatives.h b/src/vampyr/operators/derivatives.h
@@ -52,5 +52,26 @@ template <int D> void derivatives(pybind11::module &m) {
     )mydelimiter")
         // clang-format on
         .def(py::init<const MultiResolutionAnalysis<D> &, int>(), "mra"_a, "order"_a = 1);
+
+
+    // Factory function to create derivative operators based on type
+    m.def("Derivative", [](const MultiResolutionAnalysis<D> &mra, const std::string &type = "center", int order = 1) -> std::unique_ptr<DerivativeOperator<D>> {
+        if (type == "center") {
+            return std::make_unique<ABGVOperator<D>>(mra, 0.5, 0.5);
+        } else if (type == "simple") {
+            return std::make_unique<ABGVOperator<D>>(mra, 0.0, 0.0);
+        } else if (type == "forward") {
+            return std::make_unique<ABGVOperator<D>>(mra, 0.0, 1.0);
+        } else if (type == "backward") {
+            return std::make_unique<ABGVOperator<D>>(mra, 1.0, 0.0);
+        } else if (type == "b-spline") {
+            return std::make_unique<BSOperator<D>>(mra, order);
+        } else if (type == "ph") {
+            return std::make_unique<PHOperator<D>>(mra, order);
+        } else {
+            throw std::invalid_argument("Unknown derivative type: " + type);
+        }
+    }, "mra"_a, "type"_a, "order"_a = 1);
+
 }
 } // namespace vampyr