Merge pull request #142 from NWChemEx/deriv_ptypes

Provisional Derivative Property Types

include/simde/derivative/nuclear.hpp

@@ -17,18 +17,59 @@
 #include <chemist/chemist.hpp>
 #include <simde/derivative/derivative_pt.hpp>
 #include <simde/energy/ao_energy.hpp>
+#include <simde/energy/total_energy.hpp>
 
 namespace simde {
 
+/** @brief Property type which computes the derivative with respect to nuclear
+ *         positions.
+ *
+ *  @tparam PropertyType The property type we are taking the derivitive of.
+ *  @tparam TensorType The type the gradient is returned as.
+ */
 template<typename PropertyType, typename TensorType>
 using NuclearDerivative =
   Derivative<PropertyType, chemist::PointSet<double>, TensorType>;
 
+/** @brief Specializes NuclearDerivative to when PropertyType == TotalEnergy
+ *
+ *  @tparam TensorType The type the gradient is returned as.
+ */
+template<typename TensorType>
+using EnergyNuclearGradient = NuclearDerivative<TotalEnergy, TensorType>;
+
+/** @brief Specializes NuclearDerivative to Hessians of TotalEnergy
+ *
+ *  @tparam TensorType The type the Hessian is returned as.
+ */
+template<typename TensorType>
+using EnergyNuclearHessian =
+  NuclearDerivative<EnergyNuclearGradient<TensorType>, TensorType>;
+
+/** @brief Specializes NuclearDerivative to Gradients of AOEnergy
+ *
+ *  @tparam TensorType The type of the gradient
+ */
 template<typename TensorType>
 using AOEnergyNuclearGradient = NuclearDerivative<AOEnergy, TensorType>;
 
+/** @brief Specializes NuclearDerivative to Hessians of AOEnergy
+ *
+ *  @tparam TensorType The type of the gradient
+ */
 template<typename TensorType>
 using AOEnergyNuclearHessian =
   NuclearDerivative<AOEnergyNuclearGradient<TensorType>, TensorType>;
 
+// --  Assumes tensors are stored as std::vector objects
+using EnergyNuclearGradientStdVectorD =
+  EnergyNuclearGradient<std::vector<double>>;
+
+using EnergyNuclearHessianStdVectorD =
+  EnergyNuclearHessian<std::vector<double>>;
+using AOEnergyNuclearGradientStdVectorD =
+  AOEnergyNuclearGradient<std::vector<double>>;
+using AOEnergyNuclearHessianStdVectorD =
+  AOEnergyNuclearHessian<std::vector<double>>;
+
 } // namespace simde

src/python/derivative/export_derivative.hpp

@@ -0,0 +1,31 @@
+/*
+ * Copyright 2023 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 "../export_simde.hpp"
+#include <pluginplay/pluginplay.hpp>
+#include <simde/derivative/derivative.hpp>
+
+namespace simde {
+
+inline void export_derivative(python_module_reference m) {
+    EXPORT_PROPERTY_TYPE(EnergyNuclearGradientStdVectorD, m);
+    EXPORT_PROPERTY_TYPE(EnergyNuclearHessianStdVectorD, m);
+    EXPORT_PROPERTY_TYPE(AOEnergyNuclearGradientStdVectorD, m);
+    EXPORT_PROPERTY_TYPE(AOEnergyNuclearHessianStdVectorD, m);
+}
+
+} // namespace simde

src/python/module.cpp

@@ -16,6 +16,7 @@
 
 #include "basis_set/export_basis_set.hpp"
 #include "chemical_system/export_chemical_system.hpp"
+#include "derivative/export_derivative.hpp"
 #include "energy/export_energy.hpp"
 #include "export_simde.hpp"
 
@@ -27,6 +28,7 @@ PYBIND11_MODULE(simde, m) {
     export_chemical_system(m);
     export_basis_set(m);
     export_energy(m);
+    export_derivative(m);
 }
 
 } // namespace simde

tests/cxx/unit_tests/derivative/nuclear.cpp

@@ -19,13 +19,18 @@
 #include <simde/energy/ao_energy.hpp>
 #include <vector>
 
-using Gradient = simde::AOEnergyNuclearGradient<std::vector<double>>;
-using Hessian  = simde::AOEnergyNuclearHessian<std::vector<double>>;
+using Gradient   = simde::EnergyNuclearGradientStdVectorD;
+using Hessian    = simde::EnergyNuclearHessianStdVectorD;
+using AOGradient = simde::AOEnergyNuclearGradientStdVectorD;
+using AOHessian  = simde::AOEnergyNuclearHessianStdVectorD;
 
 TEST_CASE("Nuclear Derivative Property Types") {
-    test_property_type<Gradient>({"AOs", "Chemical System", "Arg 1"},
-                                 {"Derivative"});
-
-    test_property_type<Hessian>({"AOs", "Chemical System", "Arg 1", "Arg 2"},
+    test_property_type<Gradient>({"Chemical System", "Arg 1"}, {"Derivative"});
+    test_property_type<Hessian>({"Chemical System", "Arg 1", "Arg2"},
                                 {"Derivative"});
+    test_property_type<AOGradient>({"AOs", "Chemical System", "Arg 1"},
+                                   {"Derivative"});
+
+    test_property_type<AOHessian>({"AOs", "Chemical System", "Arg 1", "Arg 2"},
+                                  {"Derivative"});
 }

tests/python/unit_tests/derivative/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2023 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.

tests/python/unit_tests/derivative/test_derivative.py

@@ -0,0 +1,48 @@
+# Copyright 2023 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.
+
+import simde
+from test_property_type import BaseTestPropertyType
+
+
+class TestEnergyNuclearGradientStdVectorD(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.EnergyNuclearGradientStdVectorD()
+        self.input_labels = ["Chemical System", "Arg 1"]
+        self.result_labels = ["Derivative"]
+
+
+class TestEnergyNuclearHessianStdVectorD(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.EnergyNuclearHessianStdVectorD()
+        self.input_labels = ["Chemical System", "Arg 1", "Arg 2"]
+        self.result_labels = ["Derivative"]
+
+
+class TestAOEnergyNuclearGradientStdVectorD(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.AOEnergyNuclearGradientStdVectorD()
+        self.input_labels = ["AOs", "Chemical System", "Arg 1"]
+        self.result_labels = ["Derivative"]
+
+
+class TestAOEnergyNuclearHessianStdVectorD(BaseTestPropertyType):
+
+    def setUp(self):
+        self.pt = simde.AOEnergyNuclearHessianStdVectorD()
+        self.input_labels = ["AOs", "Chemical System", "Arg 1", "Arg 2"]
+        self.result_labels = ["Derivative"]