sc::LinearR12::ABS_OBS_Contraction Class Reference
ABS_OBS_Contraction contracts 2 square nobs-by-nobs blocks for the ABS approach. More...
#include <chemistry/qc/mbptr12/twoparticlecontraction.h>
Inheritance diagram for sc::LinearR12::ABS_OBS_Contraction:
Public Member Functions | |
| ABS_OBS_Contraction (unsigned int nobs, unsigned int nocc1, unsigned int nocc2) | |
| nobs = rank of OBS (number of all orbitals), nocc1 and nocc2 are number of occupied orbitals for spaces of electron 1 and 2 | |
| ABS_OBS_Contraction (StateIn &) | |
| 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. | |
| double | contract (const double *A, const double *B) const |
| Computes contraction of blocks A and B. | |
Detailed Description
ABS_OBS_Contraction contracts 2 square nobs-by-nobs blocks for the ABS approach.Member Function Documentation
| void sc::LinearR12::ABS_OBS_Contraction::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::LinearR12::TwoParticleContraction.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/twoparticlecontraction.h