21 virtual Molecule*
clone()
const = 0;
23 virtual Molecule*
move() = 0;
25 virtual double getT(
int,
int)
const = 0;
27 virtual double getV(
int,
int,
int,
int)
const = 0;
31 virtual unsigned int get_n_sp()
const;
55 class PSI_C1_Molecule:
public Molecule
72 double getT(
int,
int)
const;
74 double getV(
int,
int,
int,
int)
const;
82 std::unique_ptr<helpers::matrix> OEI;
85 std::unique_ptr<helpers::matrix> TEI;
virtual double get_nucl_rep() const
virtual Molecule * clone() const =0
unsigned int n_electrons
number of electrons
double getV(int, int, int, int) const
PSI_C1_Molecule(std::string)
double nucl_rep
nuclear repulsion (const part to add to the energy)
double getT(int, int) const
virtual unsigned int get_n_electrons() const
virtual double getT(int, int) const =0
unsigned int n_sp
the size of the single particles space (without spin)
virtual Molecule * move()=0
virtual double getV(int, int, int, int) const =0
virtual ~Molecule()=default
PSI_C1_Molecule * clone() const
PSI_C1_Molecule & operator=(const PSI_C1_Molecule &)
virtual unsigned int get_n_sp() const