Feature/selected fock space

cmake/FindPackages.cmake

@@ -2,7 +2,7 @@
 
 
 # Find the Boost package
-find_package(Boost REQUIRED)
+find_package(Boost REQUIRED COMPONENTS system thread)
 
 # Find Eigen3
 find_package(Eigen3 3.3.4 REQUIRED)

cmake/SetCMakeEnvironment.cmake

@@ -31,6 +31,7 @@ set(PROJECT_SOURCE_FILES
         ${PROJECT_SOURCE_FOLDER}/FockSpace/BaseFockSpace.cpp
         ${PROJECT_SOURCE_FOLDER}/FockSpace/FockSpace.cpp
         ${PROJECT_SOURCE_FOLDER}/FockSpace/FockSpaceProduct.cpp
+        ${PROJECT_SOURCE_FOLDER}/FockSpace/SelectedFockSpace.cpp
         ${PROJECT_SOURCE_FOLDER}/HamiltonianBuilder/DOCI.cpp
         ${PROJECT_SOURCE_FOLDER}/HamiltonianBuilder/FCI.cpp
         ${PROJECT_SOURCE_FOLDER}/HamiltonianBuilder/HamiltonianBuilder.cpp
@@ -45,13 +46,17 @@ set(PROJECT_SOURCE_FILES
         ${PROJECT_SOURCE_FOLDER}/RDM/DOCIRDMBuilder.cpp
         ${PROJECT_SOURCE_FOLDER}/RDM/FCIRDMBuilder.cpp
         ${PROJECT_SOURCE_FOLDER}/RDM/OneRDM.cpp
+        ${PROJECT_SOURCE_FOLDER}/RDM/SelectedRDMBuilder.cpp
         ${PROJECT_SOURCE_FOLDER}/RDM/RDMCalculator.cpp
         ${PROJECT_SOURCE_FOLDER}/RDM/RDMs.cpp
+        ${PROJECT_SOURCE_FOLDER}/RDM/SelectedRDMBuilder.cpp
         ${PROJECT_SOURCE_FOLDER}/RDM/TwoRDM.cpp
         ${PROJECT_SOURCE_FOLDER}/RHF/DIISRHFSCFSolver.cpp
         ${PROJECT_SOURCE_FOLDER}/RHF/PlainRHFSCFSolver.cpp
         ${PROJECT_SOURCE_FOLDER}/RHF/RHF.cpp
         ${PROJECT_SOURCE_FOLDER}/RHF/RHFSCFSolver.cpp
+        ${PROJECT_SOURCE_FOLDER}/WaveFunction/WaveFunction.cpp
+        ${PROJECT_SOURCE_FOLDER}/WaveFunction/WaveFunctionReader.cpp
         ${PROJECT_SOURCE_FOLDER}/AOBasis.cpp
         ${PROJECT_SOURCE_FOLDER}/Atom.cpp
         ${PROJECT_SOURCE_FOLDER}/DOCINewtonOrbitalOptimizer.cpp
@@ -61,8 +66,7 @@ set(PROJECT_SOURCE_FILES
         ${PROJECT_SOURCE_FOLDER}/miscellaneous.cpp
         ${PROJECT_SOURCE_FOLDER}/Molecule.cpp
         ${PROJECT_SOURCE_FOLDER}/ONV.cpp
-        ${PROJECT_SOURCE_FOLDER}/RMP2.cpp
-        ${PROJECT_SOURCE_FOLDER}/WaveFunction.cpp)
+        ${PROJECT_SOURCE_FOLDER}/RMP2.cpp)
 
 # Find the header folder
 set(PROJECT_INCLUDE_FOLDER ${CMAKE_SOURCE_DIR}/include)
@@ -78,6 +82,7 @@ set(PROJECT_INCLUDE_FILES
         ${PROJECT_INCLUDE_FOLDER}/FockSpace/FockSpace.hpp
         ${PROJECT_INCLUDE_FOLDER}/FockSpace/FockSpaceProduct.hpp
         ${PROJECT_INCLUDE_FOLDER}/FockSpace/FockSpaceType.hpp
+        ${PROJECT_INCLUDE_FOLDER}/FockSpace/SelectedFockSpace.hpp
         ${PROJECT_INCLUDE_FOLDER}/HamiltonianBuilder/DOCI.hpp
         ${PROJECT_INCLUDE_FOLDER}/HamiltonianBuilder/FCI.hpp
         ${PROJECT_INCLUDE_FOLDER}/HamiltonianBuilder/HamiltonianBuilder.hpp
@@ -92,16 +97,19 @@ set(PROJECT_INCLUDE_FILES
         ${PROJECT_INCLUDE_FOLDER}/RDM/DOCIRDMBuilder.hpp
         ${PROJECT_INCLUDE_FOLDER}/RDM/FCIRDMBuilder.hpp
         ${PROJECT_INCLUDE_FOLDER}/RDM/OneRDM.hpp
+        ${PROJECT_INCLUDE_FOLDER}/RDM/SelectedRDMBuilder.hpp
         ${PROJECT_INCLUDE_FOLDER}/RDM/RDMCalculator.hpp
         ${PROJECT_INCLUDE_FOLDER}/RDM/RDMs.hpp
         ${PROJECT_INCLUDE_FOLDER}/RDM/TwoRDM.hpp
         ${PROJECT_INCLUDE_FOLDER}/RHF/DIISRHFSCFSolver.hpp
         ${PROJECT_INCLUDE_FOLDER}/RHF/PlainRHFSCFSolver.hpp
         ${PROJECT_INCLUDE_FOLDER}/RHF/RHF.hpp
         ${PROJECT_INCLUDE_FOLDER}/RHF/RHFSCFSolver.hpp
+        ${PROJECT_INCLUDE_FOLDER}/WaveFunction/WaveFunction.hpp
         ${PROJECT_INCLUDE_FOLDER}/AOBasis.hpp
         ${PROJECT_INCLUDE_FOLDER}/Atom.hpp
         ${PROJECT_INCLUDE_FOLDER}/common.hpp
+        ${PROJECT_INCLUDE_FOLDER}/Configuration.hpp
         ${PROJECT_INCLUDE_FOLDER}/DOCINewtonOrbitalOptimizer.hpp
         ${PROJECT_INCLUDE_FOLDER}/elements.hpp
         ${PROJECT_INCLUDE_FOLDER}/JacobiRotationParameters.hpp
@@ -110,8 +118,7 @@ set(PROJECT_INCLUDE_FILES
         ${PROJECT_INCLUDE_FOLDER}/Molecule.hpp
         ${PROJECT_INCLUDE_FOLDER}/ONV.hpp
         ${PROJECT_INCLUDE_FOLDER}/RMP2.hpp
-        ${PROJECT_INCLUDE_FOLDER}/units.hpp
-        ${PROJECT_INCLUDE_FOLDER}/WaveFunction.hpp)
+        ${PROJECT_INCLUDE_FOLDER}/units.hpp)
 
 # Find the tests folder
 set(PROJECT_TESTS_FOLDER ${CMAKE_SOURCE_DIR}/tests)
@@ -129,6 +136,7 @@ set(PROJECT_TEST_SOURCE_FILES
         ${PROJECT_TESTS_FOLDER}/AP1roG/AP1roGPSESolver_test.cpp
         ${PROJECT_TESTS_FOLDER}/FockSpace/FockSpace_test.cpp
         ${PROJECT_TESTS_FOLDER}/FockSpace/FockSpaceProduct_test.cpp
+        ${PROJECT_TESTS_FOLDER}/FockSpace/SelectedFockSpace_test.cpp
         ${PROJECT_TESTS_FOLDER}/HamiltonianBuilder/DOCI_test.cpp
         ${PROJECT_TESTS_FOLDER}/HamiltonianBuilder/FCI_test.cpp
         ${PROJECT_TESTS_FOLDER}/HamiltonianParameters/HamiltonianParameters_test.cpp
@@ -137,6 +145,7 @@ set(PROJECT_TEST_SOURCE_FILES
         ${PROJECT_TESTS_FOLDER}/Operator/TwoElectronOperator_test.cpp
         ${PROJECT_TESTS_FOLDER}/RDM/DOCIRDMBuilder_test.cpp
         ${PROJECT_TESTS_FOLDER}/RDM/FCIRDMBuilder_test.cpp
+        ${PROJECT_TESTS_FOLDER}/RDM/SelectedRDMBuilder_test.cpp
         ${PROJECT_TESTS_FOLDER}/RDM/RDMCalculator_test.cpp
         ${PROJECT_TESTS_FOLDER}/RHF/DIISRHFSCFSolver_test.cpp
         ${PROJECT_TESTS_FOLDER}/RHF/PlainRHFSCFSolver_test.cpp

include/CISolver/CISolver.hpp

@@ -19,9 +19,10 @@
 #define GQCP_CISOLVER_HPP
 
 
+
 #include "HamiltonianBuilder/HamiltonianBuilder.hpp"
 #include "HamiltonianParameters/HamiltonianParameters.hpp"
-#include "WaveFunction.hpp"
+#include "WaveFunction/WaveFunction.hpp"
 
 #include <numopt.hpp>
 

include/Configuration.hpp

@@ -0,0 +1,21 @@
+#ifndef GQCP_CONFIGURATION_HPP
+#define GQCP_CONFIGURATION_HPP
+
+
+#include "ONV.hpp"
+#include "common.hpp"
+
+
+namespace GQCP {
+
+
+struct Configuration {
+    ONV onv_alpha;
+    ONV onv_beta;
+};
+
+
+}  // namespace GQCP
+
+
+#endif  // GQCP_CONFIGURATION_HPP

include/DOCINewtonOrbitalOptimizer.hpp

@@ -4,7 +4,7 @@
 #include "HamiltonianParameters/HamiltonianParameters.hpp"
 #include "HamiltonianBuilder/DOCI.hpp"
 #include "OrbitalOptimizationOptions.hpp"
-#include "WaveFunction.hpp"
+#include "WaveFunction/WaveFunction.hpp"
 
 #include <numopt.hpp>
 

include/FockSpace/BaseFockSpace.hpp

@@ -36,16 +36,16 @@ namespace GQCP {
  */
 class BaseFockSpace {
 protected:
-    const size_t K;  // number of spatial orbitals
-    const size_t dim;  // dimension of the Fock space
+    size_t K;  // number of spatial orbitals
+    size_t dim;  // dimension of the Fock space
 
 
     // PROTECTED CONSTRUCTORS
     /**
      *  Protected constructor given a @param K and @param dim
      */
     explicit BaseFockSpace(size_t K, size_t dim);
-
+    BaseFockSpace() = default;
 
 public:
     // DESTRUCTOR

include/FockSpace/FockSpaceType.hpp

@@ -9,7 +9,8 @@ namespace GQCP {
  */
 enum class FockSpaceType {
     FockSpace,
-    FockSpaceProduct
+    FockSpaceProduct,
+    SelectedFockSpace
 };
 
 

include/FockSpace/SelectedFockSpace.hpp

@@ -0,0 +1,88 @@
+// This file is part of GQCG-gqcp.
+// 
+// Copyright (C) 2017-2018  the GQCG developers
+// 
+// GQCG-gqcp is free software: you can redistribute it and/or modify
+// it under the terms of the GNU Lesser General Public License as published by
+// the Free Software Foundation, either version 3 of the License, or
+// (at your option) any later version.
+// 
+// GQCG-gqcp is distributed in the hope that it will be useful,
+// but WITHOUT ANY WARRANTY; without even the implied warranty of
+// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+// GNU Lesser General Public License for more details.
+// 
+// You should have received a copy of the GNU Lesser General Public License
+// along with GQCG-gqcp.  If not, see <http://www.gnu.org/licenses/>.
+// 
+#ifndef GQCP_SELECTEDSPACEPRODUCT_HPP
+#define GQCP_SELECTEDSPACEPRODUCT_HPP
+
+
+#include "FockSpace/BaseFockSpace.hpp"
+#include "FockSpace/FockSpaceProduct.hpp"
+#include "Configuration.hpp"
+
+#include <boost/numeric/conversion/converter.hpp>
+#include <boost/math/special_functions.hpp>
+
+
+namespace GQCP {
+
+
+/**
+ *  A Fock space for a given set of orbitals and number of alpha and beta electrons.
+ *  Where the considered configurations are manually selected and represented as a Configuration :
+ *  a combination of two ONVs, one holding the alpha configuration and holding the beta configuration.
+ */
+class SelectedFockSpace : public GQCP::BaseFockSpace {
+private:
+    size_t N_alpha;  // number of alpha electrons
+    size_t N_beta;  // number of beta electrons
+
+    std::vector<Configuration> selection;  // the selected configurations
+
+    /**
+     *  Given @param onv1 and onv2, make a configuration
+     */
+    Configuration makeConfiguration(std::string onv1, std::string onv2);
+
+public:
+    // CONSTRUCTORS
+    /**
+     *  Constructor given a @param K (spatial orbitals), N_alpha and N_beta (electrons);
+     *  the initial dimension of the space is 0, as no selections are made.
+     */
+    SelectedFockSpace(size_t K, size_t N_alpha, size_t N_beta);
+    SelectedFockSpace() = default;
+
+    // DESTRUCTORS
+    ~SelectedFockSpace() override = default;
+
+
+    // GETTERS
+    size_t get_N_alpha() const { return this->N_alpha; }
+    size_t get_N_beta() const { return this->N_beta; }
+    Configuration get_Configuration(size_t index) const { return this->selection[index]; }
+    FockSpaceType get_type() const override { return FockSpaceType::SelectedFockSpace; }
+
+
+    // PUBLIC METHODS
+    /**
+     *  Add configuration(s) (@param onv1(s) and onv2(s)) to the current selected Fock space
+     *  increasing its selected dimension.
+     */
+    void addConfiguration(std::string onv1, std::string onv2);
+    void addConfiguration(std::vector<std::string> onv1s, std::vector<std::string> onv2s);
+
+    /**
+     *  Sets the current expansion to that of @param fock_space
+     */
+    void setExpansion(const FockSpaceProduct& fock_space);
+};
+
+
+}  // namespace GQCP
+
+
+#endif  // GQCP_SELECTEDSPACEPRODUCT_HPP

include/ONV.hpp

@@ -40,8 +40,8 @@ namespace GQCP {
  */
 class ONV {
 private:
-    const size_t K;  // number of spatial orbitals
-    const size_t N;  // number of electrons
+    size_t K;  // number of spatial orbitals
+    size_t N;  // number of electrons
     size_t unsigned_representation;  // unsigned representation
     VectorXs occupation_indices;  // the occupied orbital electron indexes
                                   // it is a vector of N elements in which occupation_indices[j]
@@ -50,11 +50,17 @@ class ONV {
 
 public:
     // CONSTRUCTORS
+    ONV() = default;
     /**
      *  Constructor from a @param K orbitals, N electrons and an @param unsigned_representation
      */
     ONV(size_t K, size_t N, size_t unsigned_representation);
 
+    /**
+     *  Constructor from a @param K orbitals and an @param unsigned_representation
+     */
+    ONV(size_t K, size_t unsigned_representation);
+
 
     // OPERATORS
     /**
@@ -159,6 +165,19 @@ class ONV {
     size_t slice(size_t index_start, size_t index_end) const;
 
 
+    /**
+     *  @return the number of different bits between this and @param other, i.e. two times the number of electron excitations
+     */
+    size_t countNumberOfDifferences(const ONV& other) const;
+
+
+    /**
+     *  @return the positions of the bits (lexical indices) that are occupied in this, but unoccupied in @param other
+     */
+    std::vector<size_t> findOccupiedDifferences(const ONV& other) const;
+
+
+
     // FRIEND CLASSES
     friend class FockSpace;
 };

include/RDM/OneRDM.hpp

@@ -43,6 +43,9 @@ class OneRDM : public BaseRDM {
     Eigen::MatrixXd get_matrix_representation() const { return this->D; }
     double get(size_t p, size_t q) const { return this->D(p, q); }
 
+    // OPERATOR
+
+
 
     // PUBLIC METHODS
     /**

include/RDM/RDMCalculator.hpp

@@ -4,6 +4,7 @@
 #include "RDM/BaseRDMBuilder.hpp"
 #include "FockSpace/FockSpace.hpp"
 #include "FockSpace/FockSpaceProduct.hpp"
+#include "FockSpace/SelectedFockSpace.hpp"
 
 #include <memory>
 
@@ -26,7 +27,8 @@ class RDMCalculator {
      */
     RDMCalculator(const FockSpace& fock_space);  // DOCIRDMBuilder
     RDMCalculator(const FockSpaceProduct& fock_space);  // FCIRDMBuilder
-    RDMCalculator(const BaseFockSpace& fock_space);
+    RDMCalculator(const SelectedFockSpace& fock_space);  // SelectedRDMBuilder
+    RDMCalculator(const BaseFockSpace& fock_space);  // runtime
 
 
     // PUBLIC METHODS