SymMolecule.cpp

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#include <iostream>
#include <assert.h>

#include "SymMolecule.h"
// From CIFLOW 
#include "Hamiltonian.h"

doci::Sym_Molecule::Sym_Molecule(std::string filename) : ham(nullptr)
{
   ham.reset(new CheMPS2::Hamiltonian(CheMPS2::Hamiltonian::CreateFromH5(filename)));
}

doci::Sym_Molecule::Sym_Molecule(const Sym_Molecule &orig)
{
   ham.reset(new CheMPS2::Hamiltonian(*orig.ham));
}

// cannot do this in header as Hamiltonian is an incomplete type:
// https://stackoverflow.com/questions/13414652/forward-declaration-with-unique-ptr
doci::Sym_Molecule::~Sym_Molecule() = default;

doci::Sym_Molecule* doci::Sym_Molecule::clone() const
{
   return new doci::Sym_Molecule(*this);
}

doci::Sym_Molecule* doci::Sym_Molecule::move()
{
   return new doci::Sym_Molecule(std::move(*this));
}

double doci::Sym_Molecule::getT(int a, int b) const
{
   return ham->getTmat(a,b);
}

double doci::Sym_Molecule::getV(int a, int b, int c, int d) const
{
   return ham->getVmat(a,b,c,d);
}

double doci::Sym_Molecule::HF_Energy() const
{
//   return ham->get_hf_energy();
   return 0;
}

double doci::Sym_Molecule::get_nucl_rep() const
{
   return ham->getEconst();
}

unsigned int doci::Sym_Molecule::get_n_sp() const
{
   return ham->getL();
}

unsigned int doci::Sym_Molecule::get_n_electrons() const
{
   return ham->getNe();
}

CheMPS2::Hamiltonian& doci::Sym_Molecule::getHamObject() const
{
   return *ham;
}

CheMPS2::Hamiltonian& doci::Sym_Molecule::getHamObject()
{
   return *ham;
}

/* vim: set ts=3 sw=3 expandtab :*/