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Man Pages


Manual Reference Pages  -  SC_INT2ECINTS (3)

NAME

sc::Int2eCints - Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.

CONTENTS

Synopsis

SYNOPSIS

#include <int2e.h>

Inherits sc::RefCount.

Inherited by sc::EriCints, and sc::GRTCints.

    Public Member Functions

    Int2eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)    
void init_storage (size_t)
Sets storage limit and starts storage tracking.     void done_storage ()
Finishes storage tracking.     size_t storage_used () const
Reports how much storage is actually used at a given time.     int redundant () const
Whether redundant integrals are returned.     void set_redundant (int flag)
Set redundant flag.     int permute () const
Whether shells can be permuted.     void set_permute (int flag)
Set shell permutation flag.     virtual void compute_quartet (int *, int *, int *, int *)=0
Evaluate the target quartet of integrals.     virtual double * buffer (TwoBodyInt::tbint_type=TwoBodyInt::eri) const =0
Returns the location of the buffer with target integrals.     Ref< GaussianBasisSet > basis ()    
Ref< GaussianBasisSet > basis1 ()    
Ref< GaussianBasisSet > basis2 ()    
Ref< GaussianBasisSet > basis3 ()    
Ref< GaussianBasisSet > basis4 ()

    Protected Member Functions

    void check_storage_ () const    
void transform_contrquartets_ (double *, double *)    
void sort_contrquartets_to_shellquartet_ (double *, double *)    
void permute_target_ (double *, double *, int, int, int)    
void permute_1234_to_1243_ (double *, double *)    
void permute_1234_to_2134_ (double *, double *)    
void permute_1234_to_2143_ (double *, double *)    
void permute_1234_to_3412_ (double *, double *)    
void permute_1234_to_3421_ (double *, double *)    
void permute_1234_to_4312_ (double *, double *)    
void permute_1234_to_4321_ (double *, double *)    
void get_nonredundant_ints_ (double *, double *, int, int, int)

    Static Protected 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)

    Protected Attributes

    Integral * integral_    
Ref< GaussianBasisSet > bs1_    
Ref< GaussianBasisSet > bs2_    
Ref< GaussianBasisSet > bs3_    
Ref< GaussianBasisSet > bs4_    
Ref< MessageGrp > grp_    
GaussianShell * int_shell1_    
GaussianShell * int_shell2_    
GaussianShell * int_shell3_    
GaussianShell * int_shell4_    
int permute_    
int redundant_    
size_t storage_    
size_t storage_used_    
double * tformbuf_

Detailed Description

Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.

It is used by TwoBodyIntCints and TwoBodyDerivIntCints to implement IntegralCints.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::INT2ECINTS (3) Sun Apr 3 2016

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