sc::MP2R12Energy_SpinOrbital Class Reference

The class MP2R12Energy_SpinOrbital is the original implementation of MP2R12Energy It supports only the standard orbital-invariant ansatz and the full set of features of R12Technology. More...

#include <chemistry/qc/mbptr12/mp2r12_energy.h>

Inheritance diagram for sc::MP2R12Energy_SpinOrbital:

[legend]

List of all members.

Public Member Functions
	MP2R12Energy_SpinOrbital (StateIn &)
	MP2R12Energy_SpinOrbital (Ref< R12EnergyIntermediates > &r12intermediates, int debug)
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
void	compute ()
	Computes the first-order R12 wave function and MP2-R12 energy.
void	print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0())
void	compute_pair_function (unsigned int i, unsigned int j, SpinCase2 spincase2, const Ref< TwoBodyGrid > &tbgrid)
	Computes values of pair function ij on tbgrid.
const RefSCVector &	emp2f12 (SpinCase2 S) const
	Returns the vector of second-order pair energies of spin case S.
const RefSCVector &	ef12 (SpinCase2 S) const
	Returns the vector of F12 corrections to second-order pair energies of spin case S.
double	energy ()
	Returns total MP2-F12 correlation energy.
RefSCMatrix	C (SpinCase2 S)
	Returns the matrix of first-order amplitudes of r12-multiplied occupied orbital pairs.
RefSCMatrix	T2 (SpinCase2 S)
	Returns the matrix of first-order amplitudes of conventional orbital pairs.

---

Detailed Description

The class MP2R12Energy_SpinOrbital is the original implementation of MP2R12Energy It supports only the standard orbital-invariant ansatz and the full set of features of R12Technology.

---

Member Function Documentation

void sc::MP2R12Energy_SpinOrbital::save_data_state

(

StateOut &

)

[virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::MP2R12Energy.

---

The documentation for this class was generated from the following file:

• src/lib/chemistry/qc/mbptr12/mp2r12_energy.h