MPQC  3.0.0-alpha
sc::TwoBodySOInt Class Reference

TwoBodySOInt computes four-center two-electron integrals in a symmetry-adapted basis. More...

#include <chemistry/qc/basis/sointegral.h>

Inheritance diagram for sc::TwoBodySOInt:
sc::RefCount

Public Member Functions

 TwoBodySOInt (const Ref< TwoBodyInt > &)
 
Ref< SOBasisbasis () const
 
Ref< SOBasisbasis1 () const
 
Ref< SOBasisbasis2 () const
 
Ref< SOBasisbasis3 () const
 
Ref< SOBasisbasis4 () const
 
const double * buffer () const
 TODO document TwoBodySOInt::buffer()
 
virtual void compute_shell (int so_shell1, int so_shell2, int so_shell3, int so_shell4)
 computes an SO shell quartet of integrals More...
 
int redundant () const
 
int only_totally_symmetric () const
 
void set_only_totally_symmetric (int i)
 
- 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...
 

Protected Attributes

Ref< TwoBodyInttb_
 
Ref< SOBasisb1_
 
Ref< SOBasisb2_
 
Ref< SOBasisb3_
 
Ref< SOBasisb4_
 
double * buffer_
 
int redundant_
 
int only_totally_symmetric_
 

Additional Inherited Members

- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

TwoBodySOInt computes four-center two-electron integrals in a symmetry-adapted basis.

Member Function Documentation

◆ compute_shell()

virtual void sc::TwoBodySOInt::compute_shell ( int  so_shell1,
int  so_shell2,
int  so_shell3,
int  so_shell4 
)
virtual

computes an SO shell quartet of integrals

Parameters
so_shell1the SO shell index for center 1, so_shell1 $ \in $ [ 0, this->basis1()->nshell() )
so_shell2the SO shell index for center 2, so_shell1 $ \in $ [ 0, this->basis2()->nshell() )
so_shell3the SO shell index for center 3, so_shell1 $ \in $ [ 0, this->basis3()->nshell() )
so_shell4the SO shell index for center 4, so_shell1 $ \in $ [ 0, this->basis4()->nshell() )

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

Generated at Sun Jan 26 2020 23:24:14 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.