Class MP2R12Energy is the object that computes and maintains MP2-R12 energies. More...
#include <mp2r12_energy.h>
Inheritance diagram for sc::MP2R12Energy:
Public Member Functions | |
| MP2R12Energy (StateIn &) | |
| MP2R12Energy (Ref< R12IntEval > &r12eval, LinearR12::StandardApproximation stdapp, 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 | obsolete () |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print the object. | |
| void | print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0()) |
| Ref< R12IntEval > | r12eval () const |
| LinearR12::StandardApproximation | stdapp () const |
| bool | gbc () const |
| Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermediates. | |
| bool | ebc () const |
| Returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediates and the MP2-R12 energy. | |
| void | set_debug (int debug) |
| int | get_debug () const |
| RefSCDimension | dim_aa () const |
| RefSCDimension | dim_ab () const |
| RefSCDimension | dim_s () const |
| RefSCDimension | dim_t () const |
| void | compute () |
| Computes the first-order R12 wave function and MP2-R12 energy. | |
| double | compute_pair_function_aa (int ij, const SCVector3 &r1, const SCVector3 &r2) |
| Computes the value of the alpha-alpha pair function ij when electrons 1 and 2 reside at r1 and r2. | |
| double | compute_pair_function_ab (int ij, const SCVector3 &r1, const SCVector3 &r2) |
| Computes the value of the alpha-beta pair function ij when electrons 1 and 2 reside at r1 and r2. | |
| void | compute_pair_function_aa (int ij, const Ref< TwoBodyGrid > &tbgrid) |
| Computes values of the alpha-alpha pair function ij on tbgrid. | |
| void | compute_pair_function_ab (int ij, const Ref< TwoBodyGrid > &tbgrid) |
| Computes values of the alpha-beta pair function ij on tbgrid. | |
| RefSCVector | emp2_aa () const |
| Returns the vector of MP2 alpha-alpha pair energies. | |
| RefSCVector | emp2_ab () const |
| Returns the vector of MP2 alpha-beta pair energies. | |
| RefSCVector | er12_aa () const |
| Returns the vector of R12 corrections to MP2-R12 alpha-alpha pair energies. | |
| RefSCVector | er12_ab () const |
| Returns the vector of R12 correction to MP2-R12 alpha-beta pair energies. | |
| RefSCVector | emp2r12_aa () const |
| Returns the vector of MP2-R12 alpha-alpha pair energies. | |
| RefSCVector | emp2r12_ab () const |
| Returns the vector of MP2-R12 alpha-beta pair energies. | |
| double | energy () |
| Returns total MP2-R12 correlation energy. | |
| RefSCMatrix | C_aa () |
| Returns the matrix of amplitudes of alpha-alpha r12-multiplied occupied orbital pairs in the first-order pair function. | |
| RefSCMatrix | C_ab () |
| Returns the matrix of amplitudes of alpha-beta r12-multiplied occupied orbital pairs in the first-order pair function. | |
| RefSCMatrix | T2_aa () |
| Returns the matrix of amplitudes of alpha-alpha virtuals orbital pairs in the first-order pair function. | |
| RefSCMatrix | T2_ab () |
| Returns the matrix of amplitudes of alpha-beta virtuals orbital pairs in the first-order pair function. | |
Detailed Description
Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
Member Function Documentation
| void sc::MP2R12Energy::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::SavableState.
The documentation for this class was generated from the following file: