sc::G12DKHLibint2 Class Reference

G12DKHLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to relativistic explicitly correlated methods which use Gaussian geminals. More...

#include <chemistry/qc/libint2/g12dkh.h>

Inheritance diagram for sc::G12DKHLibint2:

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List of all members.

Public Member Functions
	G12DKHLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage, const ContractedGeminal &gbra)
double *	buffer (unsigned int t) const
	Returns the location of the buffer with target integrals.
void	compute_quartet (int *, int *, int *, int *)
	Evaluate the target quartet of integrals.
Static Public Member Functions
static size_t	storage_required (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Classes
class	ExpensiveMath

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Detailed Description

G12DKHLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to relativistic explicitly correlated methods which use Gaussian geminals.

G12DKHLibint2 can compute integrals with the same geminal factor in bra and ket.

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The documentation for this class was generated from the following files:

• src/lib/chemistry/qc/libint2/g12dkh.h
• src/lib/chemistry/qc/libint2/g12dkh_quartet_data.h