sc::R12Technology::G12NCCorrelationFactor Class Reference
G12NCCorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that do not require commutator integrals; this is more for temporary tests or quick implementation. More...
#include <chemistry/qc/mbptr12/r12technology.h>
Inheritance diagram for sc::R12Technology::G12NCCorrelationFactor:
Public Types | |
| typedef IntParamsG12::PrimitiveGeminal | PrimitiveGeminal |
| Definitions of primitive and contracted Geminals. | |
| typedef IntParamsG12::ContractedGeminal | ContractedGeminal |
| typedef std::vector< ContractedGeminal > | CorrelationParameters |
| Vector of contracted 2 particle functions. | |
Public Member Functions | |
| G12NCCorrelationFactor (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() | |
| TwoBodyOper::type | tbint_type_f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_f12() | |
| TwoBodyOper::type | tbint_type_f12eri () const |
| Reimplementation of CorrelationFactor::tbint_type_f12eri() | |
| TwoBodyOper::type | tbint_type_f12f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_f12f12() | |
| TwoBodyOper::type | tbint_type_f12t1f12 () const |
| Reimplementation of CorrelationFactor::tbint_type_f12t1f12() | |
| TwoBodyOper::type | tbint_type_f12f12_anti () const |
| Reimplementation of CorrelationFactor::tbint_type_f12f12_anti() | |
| 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() | |
 Public Member Functions inherited from sc::R12Technology::CorrelationFactor | |
| CorrelationFactor (const std::string &label, const Ref< GeminalDescriptor > &geminaldescriptor) | |
| Definitions of primitive and contracted Geminals. More... | |
| const std::string & | label () const |
| Returns label. | |
| virtual TwoBodyOper::type | tbint_type_eri () const |
| Returns TwoBodyOper::type corresponding to electron repulsion integrals. | |
| virtual TwoBodyOper::type | tbint_type_t1f12 () const |
| Returns TwoBodyOper::type corresponding to integrals over [T1,f12]. | |
| virtual TwoBodyOper::type | tbint_type_t2f12 () const |
| Returns TwoBodyOper::type corresponding to integrals over [T2,f12]. | |
| void | print (std::ostream &os=ExEnv::out0()) const |
| print the correlation factor | |
| Ref< GeminalDescriptor > | geminaldescriptor () |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
Static Public Member Functions | |
| static ContractedGeminal | product (const ContractedGeminal &A, const ContractedGeminal &B) |
Additional Inherited Members | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
| Protected Attributes inherited from sc::R12Technology::CorrelationFactor | |
| std::string | label_ |
| Ref< GeminalDescriptor > | geminaldescriptor_ |
Detailed Description
G12NCCorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that do not require commutator integrals; this is more for temporary tests or quick implementation.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/r12technology.h