sc::TwoBodyIntDescrG12NC Class Reference
TwoBodyIntDescrG12NC describes a complete set of integrals used in MP2-F12 theories using Gaussian geminal correlation factors (without kinetic energy commutators). More...
#include <chemistry/qc/basis/intdescr.h>
Inheritance diagram for sc::TwoBodyIntDescrG12NC:
Public Member Functions | |
| TwoBodyIntDescrG12NC (const Ref< Integral > &IF, const Ref< IntParamsG12 > &g12params) | |
| Compute integrals using geminal parameters params. | |
| Ref< Integral > | factory () const |
| which factory is used | |
| Ref< TwoBodyInt > | inteval () const |
| implementation of TwoBodyIntDescr::inteval() | |
| unsigned int | num_sets () const |
| implementation of TwoBodyIntDescr::num_sets() | |
| Ref< IntParams > | params () const |
| implementation of TwoBodyIntDescr::params() | |
| unsigned int | intset (TwoBodyInt::tbint_type t) const |
| Implementation of TwoBodyIntDescr::intset(). | |
| TwoBodyInt::tbint_type | intset (unsigned int t) const |
| Implementation of TwoBodyIntDescr::intset(). | |
Static Public Member Functions | |
| static unsigned int | intSet (TwoBodyInt::tbint_type t) |
| Static version of TwoBodyIntDescr::intset(). | |
| static TwoBodyInt::tbint_type | intSet (unsigned int t) |
| Static version of TwoBodyIntDescr::intset(). | |
Static Public Attributes | |
| static const unsigned int | num_intsets = 5 |
Detailed Description
TwoBodyIntDescrG12NC describes a complete set of integrals used in MP2-F12 theories using Gaussian geminal correlation factors (without kinetic energy commutators).The following integrals are computed: 1) 1/r_{12} 2) g_{12} = exp(-gamma * r_{12}^2) 3) g_{12}/r_{12} 4) [g_{12}',[T_1,g_{12}]] 5) (exp(g12')-exp(g12))/(exp(g12)+exp(g12')) g12 * g12'
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/intdescr.h