sc::MP2R12Energy_SpinOrbital_new Class Reference
The class MP2R12Energy_SpinOrbital_new is a new version of MP2R12Energy_SpinOrbital and computes diagonal and non diagonal MP2 F12 energies preserving the Spin symmetry of the wavefunction. More...
#include <chemistry/qc/mbptr12/mp2r12_energy.h>
Inheritance diagram for sc::MP2R12Energy_SpinOrbital_new:
Public Member Functions | |
| MP2R12Energy_SpinOrbital_new (StateIn &) | |
| MP2R12Energy_SpinOrbital_new (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_new is a new version of MP2R12Energy_SpinOrbital and computes diagonal and non diagonal MP2 F12 energies preserving the Spin symmetry of the wavefunction.It also implements fixed-amplitude version of MP2-R12 where the coefficients are determined according to the singlet and triplet electron pair coalescence conditions. For non-diagonal MP2 F12 calculations the old version MP2R12Energy_SpinOrbital should be preferred, since it invokes many security checks still not implemented in this version of MP2R12Energy_SpinOrbital_new.
Member Function Documentation
| void sc::MP2R12Energy_SpinOrbital_new::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