Release 4.1.0

CHANGELOG.rst

@@ -1,6 +1,13 @@
 Changelog
 =========
 
+Release 4.1.0
+-------------
+
+- Add new interface ``EmbeddingCalculator``. This class is derived from 
+  the calculator class and allows for embedding calculations with different 
+  underlying calculators.
+
 Release 4.0.2
 -------------
 

CMakeLists.txt

@@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.9)
 # tree must then provide a properly namespaced target with the same name as
 # your project.
 project(Core
-  VERSION 4.0.2
+  VERSION 4.1.0
   DESCRIPTION "Module management and core interface definitions"
 )
 

src/Core/Core/Interfaces/EmbeddingCalculator.h

@@ -0,0 +1,55 @@
+/**
+ * @file Calculator.h
+ * @copyright This code is licensed under the 3-clause BSD license.\n
+ *            Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.\n
+ *            See LICENSE.txt for details.
+ */
+#ifndef CORE_EMBEDDINGCALCULATOR_H
+#define CORE_EMBEDDINGCALCULATOR_H
+/* Internal Includes */
+#include "Core/ExportControl.h"
+#include "Core/Interfaces/Calculator.h"
+/* External Includes */
+#include <Eigen/Core>
+#include <memory>
+#include <string>
+#include <vector>
+
+namespace Scine {
+namespace Utils {
+class Settings;
+class Results;
+} // namespace Utils
+namespace Core {
+class Calculator;
+
+class EmbeddingCalculator : public Calculator {
+ public:
+  static constexpr const char* interface = "embedding_calculator";
+
+  /// @brief Default constructor.
+  EmbeddingCalculator() = default;
+  /**
+   * @brief Sets the underlying calculators for a calculation performed with the embedding calculator.
+   * @note In the derived class, care must be taken of the exakt embedding method (for instance, QM/QM or QM/MM) and
+   * that the overall Hamiltonian is correctly constructed.
+   * @param underlyingCalculators A vector of Calculators.
+   */
+  virtual void setUnderlyingCalculators(std::vector<std::shared_ptr<Calculator>> underlyingCalculators) = 0;
+  /**
+   * @brief Accessor for the underlying calculators.
+   * @return std::vector<std::shared_ptr<Calculator>> A vector of underlying calculators.
+   */
+  virtual std::vector<std::shared_ptr<Calculator>> getUnderlyingCalculators() = 0;
+  /// @brief Default destructor.
+  virtual ~EmbeddingCalculator() = default;
+
+ private:
+  // The underlying calculators.
+  std::vector<std::shared_ptr<Calculator>> underlyingCalculators_;
+};
+
+} // namespace Core
+} // namespace Scine
+
+#endif // CORE_CALCULATORWITHREFERENCE_H

src/Core/Core/Module.h

@@ -96,7 +96,7 @@ class Module {
    *   to the desired interface interface.
    */
   virtual boost::any get(const std::string& /* interface */, const std::string& /* model */
-                         ) const = 0;
+  ) const = 0;
 
   /*!
    * @brief Checks if this module supplies a particular model of an interface.
@@ -109,7 +109,7 @@ class Module {
    * @endcode
    */
   virtual bool has(const std::string& /* interface */, const std::string& /* model */
-                   ) const noexcept = 0;
+  ) const noexcept = 0;
 
   /*!
    * @brief Announces all interfaces of which the module provides at least one model