sc::IntParamsGenG12 Class Reference
Passes params to Integral::geng12(). More...
#include <chemistry/qc/basis/intparams.h>
Inheritance diagram for sc::IntParamsGenG12:
Public Types | |
|
typedef std::pair< std::pair < double, double >, double > | PrimitiveGeminal |
| std::pair<std::pair< a, g > c, > as in c * exp( - a*(r1^2+r2^2) - g*r12^2) | |
|
typedef std::vector < PrimitiveGeminal > | ContractedGeminal |
Public Member Functions | |
| IntParamsGenG12 (const ContractedGeminal &bra) | |
| Request integrals with only 1 geminal (g12, g12/r12, [Ti,g12]). | |
| IntParamsGenG12 (const ContractedGeminal &bra, const ContractedGeminal &ket) | |
| Request integrals with 2 geminals (g12*g12', [g12,[T1,g12']], [Ti,g12*g12']) IntParamsGenG12 can only be used to compute integrals with the same integral in bra and ket, hence this will throw if bra != ket. | |
| IntParamsGenG12 (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. | |
| const ContractedGeminal & | bra () const |
| const ContractedGeminal & | ket () const |
Static Public Attributes | |
| static ContractedGeminal | zero_exponent_geminal |
| 1 = e^(- 0*(r1+r2) - 0*r12) | |
| static ContractedGeminal | null_geminal |
| null (i.e., invalid) geminal | |
Detailed Description
Passes params to Integral::geng12().Constructor & Destructor Documentation
| sc::IntParamsGenG12::IntParamsGenG12 | ( | const ContractedGeminal & | bra, | |
| const ContractedGeminal & | ket | |||
| ) |
Request integrals with 2 geminals (g12*g12', [g12,[T1,g12']], [Ti,g12*g12']) IntParamsGenG12 can only be used to compute integrals with the same integral in bra and ket, hence this will throw if bra != ket.
Member Function Documentation
| void sc::IntParamsGenG12::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::IntParams.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/intparams.h