ground_parameters.h

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/// \file GroundStateCalculation
/// \brief Input parameters for a response calculation, read from a specified
/// archive.
 
#ifndef MADNESS_APPS_GROUNDPARAMS_H_INCLUDED
#define MADNESS_APPS_GROUNDPARAMS_H_INCLUDED
 
#include <utility>
 
#include "../chem/molecule.h"
#include "Plot_VTK.h"
#include "basic_operators.h"
#include "madness/chem/NWChem.h"// For nwchem interface
#include "madness/chem/SCFOperators.h"
#include "madness/chem/pointgroupsymmetry.h"
#include "madness/chem/potentialmanager.h"
#include "madness/chem/projector.h"// For easy calculation of (1 - \hat{\rho}^0)
#include "madness/mra/funcdefaults.h"
#include "madness/mra/functypedefs.h"
#include "madness/tensor/tensor.h"
 
using namespace madness;
 
class GroundStateCalculation {
    // Ground state parameters that are read in from archive
    std::string inFile{"../moldft.restartdata"};///< Name of input archive to read in ground state
    bool spinrestricted{true};///< Indicates if ground state calc. was open or closed shell
    unsigned int num_orbitals{};///< Number of orbitals in ground state
    Tensor<double> energies{};  ///< Energy of ground state orbitals
    Tensor<double> occ{};       ///< Occupancy of ground state orbitals
    double L{};                 ///< Box size of ground state - response calcluation is in same box
    int k{};                    ///< Order of polynomial used in ground state
    Molecule molecule_in{};     ///< The molecule used in ground state calculation
    std::vector<real_function_3d> g_orbitals{};///< The ground state orbitals
    std::string xc{};                          ///< Name of xc functional used in ground state
    std::string localize_method{};             ///< Name of localization method used in ground state
    double converged_for_thresh{}; ///< Convergence threshold used in ground state calculation
 
    // Default constructor
public:
    explicit GroundStateCalculation(World &world) { read(world); }
 
    explicit GroundStateCalculation(World &world, const std::string &input_file)
        : inFile{input_file} {
        read(world);
    }
 
    GroundStateCalculation(const GroundStateCalculation &other) = default;
 
 
    bool is_spinrestricted() const { return spinrestricted; }
 
    unsigned int n_orbitals() const { return num_orbitals; }
 
    Tensor<double> get_energies() const { return energies; }
 
    Tensor<double> get_occ() const { return occ; }
 
    Molecule molecule() const { return molecule_in; }
 
    double get_L() const { return L; }
 
    int get_k() const { return k; }
 
    vector_real_function_3d &orbitals() { return g_orbitals; }
 
    std::string get_xc() const { return xc; }
    std::string get_localize_method() const { return localize_method; }
 
    std::string get_archive() const { return xc; }
 
    // Initializes ResponseParameters using the contents of file \c filename
    void read(World &world) {
        // Save the filename
 
        unsigned int dummyversion;
        double dummy1;
        std::vector<int> dummy2;
 
        archive::ParallelInputArchive input(world, inFile.c_str());
        input &dummyversion;
        input &dummy1;         // double
        input &spinrestricted; // bool
        input &L;              // double            box size
        input &k;              // int               wavelet order
        input &molecule_in;    // Molecule
        input &xc;             // std:string        xc functional
        input &localize_method;// std:string        localize  method
        input &converged_for_thresh; // double      convergence threshold used for ground state
        input &num_orbitals;   // int
        input &energies;       // Tensor<double>    orbital energies
        input &occ;            // Tensor<double>    orbital occupations
        input &dummy2;         // std::vector<int>  sets of orbitals(?)
 
        // Check that order is positive and less than 30
        if (k < 1 or k > 30) {
            if (world.rank() == 0)
                print("\n   ***PLEASE NOTE***\n   Invalid wavelet order read from "
                      "archive, setting to 8.\n   This seems to happen when the default "
                      "wavelet order is used in moldft.");
            k = 8;
        }
        // Set this so we can read in whats
        // written in the archive
        FunctionDefaults<3>::set_k(k);
        // Possible to call this function multiple times now
        // Do this to ensure everything works.
        world.gop.fence();
        g_orbitals.clear();
        world.gop.fence();
        // Read in ground state orbitals
        for (unsigned int i = 0; i < num_orbitals; i++) {
            real_function_3d reader;
            input &reader;
            g_orbitals.push_back(reader);
        }
        world.gop.fence();
        //projector_irrep c2v("c2v");
        //g_orbitals = c2v(g_orbitals);
        // Clean up
        truncate(world, g_orbitals);
    }
 
    // Prints all information
    void print_params() const {
        madness::print("\n     Ground State Parameters");
        madness::print("     -----------------------");
        madness::print("    Ground State Archive:", inFile);
        madness::print(" Ground State Functional:", xc);
        madness::print(" Localize Method  Functional:", localize_method);
        madness::print("         Spin Restricted:", spinrestricted);
        madness::print("      Number of orbitals:", num_orbitals);
        madness::print("                       L:", L);
        madness::print("           Wavelet Order:", k);
        madness::print("        Orbital Energies:", energies);
    }
};
 
#endif