sc::LinearR12::G12CorrelationFactor Class Reference
G12CorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that require commutator integrals. More...
#include <chemistry/qc/mbptr12/linearr12.h>
Inheritance diagram for sc::LinearR12::G12CorrelationFactor:
Public Types | |
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typedef IntParamsG12::PrimitiveGeminal | PrimitiveGeminal |
| Definitions of primitive and contracted Geminals. | |
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typedef IntParamsG12::ContractedGeminal | ContractedGeminal |
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typedef std::vector < ContractedGeminal > | CorrelationParameters |
| Vector of contracted 2 particle functions. | |
Public Member Functions | |
| G12CorrelationFactor (const CorrelationParameters ¶ms, const Ref< GeminalDescriptor > &geminaldescriptor=0) | |
| bool | equiv (const Ref< CorrelationFactor > &cf) const |
| Implementation of CorrelationFactor::equiv(). | |
| unsigned int | nfunctions () const |
| Reimplementation of CorrelationFactor::nfunctions(). | |
| const ContractedGeminal & | function (unsigned int c) const |
| Returns contracted function c. | |
| unsigned int | nprimitives (unsigned int c) const |
| Reimplementation of CorrelationFactor::nprimitives(). | |
| const PrimitiveGeminal & | primitive (unsigned int c, unsigned int p) const |
| Returns std::pair<primitive_parameter,coefficient> in primitive p of contraction c. | |
| unsigned int | max_num_tbint_types () const |
| Implementation of CorrelationFactor::max_num_tbint_types(). | |
| TwoBodyInt::tbint_type | tbint_type_f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_f12(). | |
| TwoBodyInt::tbint_type | tbint_type_f12eri () const |
| Reimplementation of CorrelationFactor::tbint_type_f12eri(). | |
| TwoBodyInt::tbint_type | tbint_type_t1f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_t1f12(). | |
| TwoBodyInt::tbint_type | tbint_type_t2f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_t2f12(). | |
| TwoBodyInt::tbint_type | tbint_type_f12f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_f12f12(). | |
| TwoBodyInt::tbint_type | tbint_type_f12t1f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_f12t1f12(). | |
| Ref< TwoBodyIntDescr > | tbintdescr (const Ref< Integral > &IF, unsigned int f) const |
| Overload of CorrelationFactor::tbintdescr(f). | |
| Ref< TwoBodyIntDescr > | tbintdescr (const Ref< Integral > &IF, unsigned int fbra, unsigned int fket) const |
| Overload of CorrelationFactor::tbintdescr(fbra,fket). | |
| double | value (unsigned int c, double r12) const |
| Implementation of CorrelationFactor::value(). | |
Detailed Description
G12CorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that require commutator integrals.The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/linearr12.h