CorrelationFactor is a set of one or more two-particle functions of the interparticle distance. More...
#include <chemistry/qc/mbptr12/r12technology.h>
Inheritance diagram for sc::R12Technology::CorrelationFactor:
Public Member Functions | |
| CorrelationFactor (const std::string &label, const Ref< GeminalDescriptor > &geminaldescriptor) | |
| Definitions of primitive and contracted Geminals. | |
| virtual bool | equiv (const Ref< CorrelationFactor > &cf) const =0 |
| const std::string & | label () const |
| Returns label. | |
| virtual unsigned int | nfunctions () const |
| Returns the number of contracted two-particle functions in the set. | |
| virtual unsigned int | nprimitives (unsigned int c) const |
| Returns the number of primitive functions in contraction c. | |
| virtual double | value (unsigned int c, double r12) const =0 |
| Computes value of function c when electrons are at distance r12. | |
| virtual Ref< TwoBodyIntDescr > | tbintdescr (const Ref< Integral > &IF, unsigned int f) const |
| Returns TwoBodyIntDescr needed to compute matrix elements where correlation function f appears in either bra or ket only. | |
| virtual Ref< TwoBodyIntDescr > | tbintdescr (const Ref< Integral > &IF, unsigned int fbra, unsigned int fket) const |
| Returns TwoBodyIntDescr needed to compute matrix elements where correlation functions fbra and fket appear in bra or ket, respectively. | |
| virtual unsigned int | max_num_tbint_types () const =0 |
| Returns the maximum number of two-body integral types produced by the appropriate integral evaluator. | |
| virtual TwoBodyOper::type | tbint_type_eri () const |
| Returns TwoBodyOper::type corresponding to electron repulsion integrals. | |
| virtual TwoBodyOper::type | tbint_type_f12 () const |
| Returns TwoBodyOper::type corresponding to integrals over correlation operator. | |
| 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]. | |
| virtual TwoBodyOper::type | tbint_type_f12eri () const |
| Returns TwoBodyOper::type corresponding to integrals over f12/r12. | |
| virtual TwoBodyOper::type | tbint_type_f12f12 () const |
| Returns TwoBodyOper::type corresponding to integrals over f12^2. | |
| virtual TwoBodyOper::type | tbint_type_f12t1f12 () const |
| Returns TwoBodyOper::type corresponding to integrals over [f12,[T1,f12]]. | |
| virtual TwoBodyOper::type | tbint_type_f12f12_anti () const |
| Returns TwoBodyOper::type corresponding to integrals over f12*f12' antisymmetrized wrt exponents, i.e. | |
| void | print (std::ostream &os=ExEnv::out0()) const |
| print the correlation factor | |
| Ref< GeminalDescriptor > | geminaldescriptor () |
Protected Member Functions | |
| virtual void | print_params (std::ostream &os, unsigned int f) const |
| Print out parameters of function f. Base implementation prints nothing. | |
Protected Attributes | |
| std::string | label_ |
| Ref< GeminalDescriptor > | geminaldescriptor_ |
Detailed Description
CorrelationFactor is a set of one or more two-particle functions of the interparticle distance.
Each function may be a primitive function or a contraction of several functions.
Constructor & Destructor Documentation
| sc::R12Technology::CorrelationFactor::CorrelationFactor | ( | const std::string & | label, |
| const Ref< GeminalDescriptor > & | geminaldescriptor | ||
| ) |
Definitions of primitive and contracted Geminals.
Vector of contracted 2 particle functions
Member Function Documentation
| virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_f12f12_anti | ( | ) | const [virtual] |
Returns TwoBodyOper::type corresponding to integrals over f12*f12' antisymmetrized wrt exponents, i.e.
f12*f12' (exp(f12')-exp(f12))/(exp(f12')+exp(f12))
Reimplemented in sc::R12Technology::G12NCCorrelationFactor.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/r12technology.h