SAD Property Types

include/simde/chemical_system/atomic_density_matrix.hpp

@@ -0,0 +1,52 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "simde/types.hpp"
+#include <pluginplay/pluginplay.hpp>
+
+namespace simde {
+
+/** @brief The property for a module that returns an atom based on an
+ *         identifying feature (e.g. symbol or atomic number).
+ */
+template<typename InputType>
+DECLARE_TEMPLATED_PROPERTY_TYPE(AtomicDensityMatrix, InputType);
+
+template<typename InputType>
+TEMPLATED_PROPERTY_TYPE_INPUTS(AtomicDensityMatrix, InputType) {
+    using input_t = const InputType&;
+    auto rv       = pluginplay::declare_input().add_field<input_t>("Atom ID");
+    rv.at("Atom ID").set_description("The identifying feature of the atom");
+    return rv;
+}
+
+template<typename InputType>
+TEMPLATED_PROPERTY_TYPE_RESULTS(AtomicDensityMatrix, InputType) {
+    std::string result_name = "Atomic Density Matrix";
+    auto rv = pluginplay::declare_result().add_field<type::tensor>(result_name);
+    rv.at(result_name).set_description("The requested Atomic Density Matrix");
+    return rv;
+}
+
+/// Typedef for a module that returns density matrices based on atomic number
+using AtomicDensityMatrixFromZ = AtomicDensityMatrix<type::atomic_number>;
+
+/// Typedef for a module that returns density matrices from a string (e.g.
+/// atomic symbol)
+using AtomicDensityMatrixFromSym = AtomicDensityMatrix<type::atomic_symbol>;
+
+} // namespace simde

include/simde/chemical_system/chemical_system.hpp

@@ -17,5 +17,6 @@
 #pragma once
 #include <simde/chemical_system/Z_from_symbol.hpp>
 #include <simde/chemical_system/atom.hpp>
+#include <simde/chemical_system/atomic_density_matrix.hpp>
 #include <simde/chemical_system/molecule_from_string.hpp>
 #include <simde/chemical_system/symbol_from_Z.hpp>

include/simde/density/density.hpp

@@ -0,0 +1,18 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include <simde/density/initial_density.hpp>

include/simde/density/initial_density.hpp

@@ -0,0 +1,38 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#pragma once
+#include "simde/types.hpp"
+#include <pluginplay/pluginplay.hpp>
+
+namespace simde {
+
+/** @brief The property for a module that returns an initial Electronic density
+ */
+DECLARE_PROPERTY_TYPE(InitialDensity);
+
+PROPERTY_TYPE_INPUTS(InitialDensity) {
+    using hamiltonian_type = const type::hamiltonian&;
+    return pluginplay::declare_input().template add_field<hamiltonian_type>(
+      "Hamiltonian");
+}
+
+PROPERTY_TYPE_RESULTS(InitialDensity) {
+    using density_type = simde::type::decomposable_e_density;
+    return pluginplay::declare_result().add_field<density_type>("Density");
+}
+
+} // namespace simde

include/simde/simde.hpp

@@ -17,6 +17,7 @@
 #pragma once
 #include <simde/basis_set/basis_set.hpp>
 #include <simde/chemical_system/chemical_system.hpp>
+#include <simde/density/density.hpp>
 #include <simde/energy/energy.hpp>
 #include <simde/evaluate_braket/evaluate_braket.hpp>
 #include <simde/numerical_methods/numerical_methods.hpp>

src/python/chemical_system/export_chemical_system.hpp

@@ -24,6 +24,8 @@ namespace simde {
 inline void export_chemical_system(python_module_reference m) {
     EXPORT_PROPERTY_TYPE(AtomFromZ, m);
     EXPORT_PROPERTY_TYPE(AtomFromSym, m);
+    EXPORT_PROPERTY_TYPE(AtomicDensityMatrixFromZ, m);
+    EXPORT_PROPERTY_TYPE(AtomicDensityMatrixFromSym, m);
     EXPORT_PROPERTY_TYPE(SymbolFromZ, m);
     EXPORT_PROPERTY_TYPE(ZFromSymbol, m);
     EXPORT_PROPERTY_TYPE(MoleculeFromString, m);

tests/cxx/unit_tests/chemical_system/atomic_density_matrix.cpp

@@ -0,0 +1,23 @@
+/*
+ * Copyright 2025 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../test_property_type.hpp"
+#include <simde/chemical_system/atomic_density_matrix.hpp>
+
+TEST_CASE("Atomic Density Matrix") {
+    test_property_type<simde::AtomicDensityMatrixFromZ>(
+      {"Atom ID"}, {"Atomic Density Matrix"});
+}

tests/cxx/unit_tests/density/initial_density.cpp

@@ -0,0 +1,24 @@
+/*
+ * Copyright 2022 NWChemEx-Project
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ * http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ */
+
+#include "../test_property_type.hpp"
+#include <simde/density/initial_density.hpp>
+
+using init_density = simde::InitialDensity;
+
+TEST_CASE("Initial Density") {
+    test_property_type<init_density>({"Hamiltonian"}, {"Density"});
+}

tests/python/unit_tests/chemical_system/test_chemical_system.py

@@ -32,6 +32,22 @@ def setUp(self):
         self.result_labels = ['Atom']
 
 
+class TestAtomicDensityMatrixFromZ(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.AtomicDensityMatrixFromZ()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Atomic Density Matrix']
+
+
+class TestAtomicDensityMatrixFromSym(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.AtomicDensityMatrixFromSym()
+        self.input_labels = ['Atom ID']
+        self.result_labels = ['Atomic Density Matrix']
+
+
 class testSymbolFromZ(BaseTestPropertyType):
 
     def setUp(self):