fcwf.h

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#ifndef MADNESS_APPS_MOLDFT_FCWF_H_INCLUDED
#define MADNESS_APPS_MOLDFT_FCWF_H_INCLUDED
 
#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <vector>
#include <math.h>
#include <complex>
 
using namespace madness;
 
class Fcwf{
     std::vector<complex_function_3d> m_psi;
     bool m_initialized;
 
public:
     
     Fcwf();
 
     Fcwf(const complex_function_3d& wf1,
          const complex_function_3d& wf2,
          const complex_function_3d& wf3,
          const complex_function_3d& wf4);
 
     Fcwf(World& world);
 
     complex_function_3d& operator[](const int i);
 
     const complex_function_3d& operator[](const int i) const ;
     
     explicit Fcwf(std::vector<complex_function_3d>& phi);
 
     bool getinitialize();
 
     bool getinitialize() const ;
 
     unsigned int size();
 
     unsigned int size() const ;
 
     Fcwf(const Fcwf& phi);
 
     Fcwf operator=(const Fcwf& phi);
 
     Fcwf operator-(const Fcwf& phi) const ;
 
     Fcwf operator+(const Fcwf& phi);
 
     Fcwf operator*(std::complex<double> a) const ;
     
     void scale(std::complex<double> a);
     
     Fcwf operator+=(const Fcwf& phi);
 
     Fcwf operator-=(const Fcwf& phi);
 
     double norm2();
 
     void normalize();
 
     Fcwf operator*(madness::complex_function_3d& phi);
 
     Fcwf operator*(madness::real_function_3d& phi);
 
     void truncate();
 
     std::complex<double>  inner(World& world, const Fcwf& phi) const;
 
     void apply(World& world, real_convolution_3d& op);
 
     void apply(World& world, complex_derivative_3d& D);
     
     void reconstruct();
 
     void compress();
 
     Fcwf KramersPair();
 
};
 
std::complex<double> inner(const Fcwf& psi, const Fcwf& phi);
 
Fcwf apply(World& world, real_convolution_3d& op, const Fcwf& psi);
 
Fcwf apply(World& world, complex_derivative_3d& op, const Fcwf& psi);
 
real_function_3d squaremod(Fcwf& psi);
 
real_function_3d squaremod_small(Fcwf& psi);
 
real_function_3d squaremod_large(Fcwf& psi);
 
complex_function_3d inner_func(World& world, Fcwf& psi, Fcwf& phi);
 
Fcwf copy(Fcwf psi);
 
std::complex<double> inner(std::vector<Fcwf>& a, std::vector<Fcwf>& b);
 
std::vector<Fcwf> operator*(const std::vector<Fcwf>& psis, std::complex<double> a);
 
std::vector<Fcwf> operator*(std::complex<double> a, const std::vector<Fcwf>& psis);
 
void operator+=(std::vector<Fcwf>& phi, const std::vector<Fcwf>& psi);
 
std::vector<Fcwf> operator-(const std::vector<Fcwf>& phi, const std::vector<Fcwf>& psi);
 
Tensor<std::complex<double>> matrix_inner(World& world, std::vector<Fcwf>& a, std::vector<Fcwf>& b);
 
std::vector<Fcwf> transform(World& world, std::vector<Fcwf>& a, Tensor<std::complex<double>> U);
 
//allocator class needed for KAIN
class Fcwf_vector_allocator {
     World& world;
     unsigned int m_size;
     public:
          //Constructor
          Fcwf_vector_allocator(World& world, unsigned int m_size);
 
          //Overloading () operator
          std::vector<Fcwf> operator()();
 
          //Copy Constructor
          Fcwf_vector_allocator operator=(const Fcwf_vector_allocator& other);
 
          void set_size(int size);
};
 
#endif
 
//kthxbye