MPQC  3.0.0-alpha
sc::TwoBodyDerivIntLibint2 Class Reference

This implements electron repulsion derivative integrals in the IntV3 library. More...

#include <chemistry/qc/libint2/tbintlibint2.h>

Inheritance diagram for sc::TwoBodyDerivIntLibint2:
sc::TwoBodyDerivInt sc::RefCount

Public Member Functions

 TwoBodyDerivIntLibint2 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, TwoBodyOperSet::type int2etype)
 
int log2_shell_bound (int, int, int, int)
 Return log base 2 of the maximum magnitude of any integral in a shell block. More...
 
void compute_shell (int, int, int, int, DerivCenters &)
 Given for shell indices, this will cause the derivative integral shell set to be computed. More...
 
size_t used_storage () const
 
- Public Member Functions inherited from sc::TwoBodyDerivInt
int nbasis () const
 Return the number of basis functions on center one.
 
int nbasis1 () const
 Return the number of basis functions on center one.
 
int nbasis2 () const
 Return the number of basis functions on center two.
 
int nbasis3 () const
 Return the number of basis functions on center three.
 
int nbasis4 () const
 Return the number of basis functions on center four.
 
int nshell () const
 Return the number of shells on center one.
 
int nshell1 () const
 Return the number of shells on center one.
 
int nshell2 () const
 Return the number of shells on center two.
 
int nshell3 () const
 Return the number of shells on center three.
 
int nshell4 () const
 Return the number of shells on center four.
 
Ref< GaussianBasisSetbasis () const
 Return the basis set on center one.
 
Ref< GaussianBasisSetbasis1 () const
 Return the basis set on center one.
 
Ref< GaussianBasisSetbasis2 () const
 Return the basis set on center two.
 
Ref< GaussianBasisSetbasis3 () const
 Return the basis set on center three.
 
Ref< GaussianBasisSetbasis4 () const
 Return the basis set on center four.
 
const double * buffer () const
 The computed shell-set of integrals will be put in the buffer returned by this member. More...
 
double shell_bound (int=-1, int=-1, int=-1, int=-1)
 Return the maximum magnitude of any integral in a shell block. More...
 
Integralintegral () const
 Return the integral factory that was used to create this object.
 
virtual bool cloneable () const
 Return true if the clone member can be called. More...
 
virtual Ref< TwoBodyDerivIntclone ()
 Returns a clone of this. More...
 
- 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< Int2eLibint2int2elibint2_
 
- Protected Attributes inherited from sc::TwoBodyDerivInt
Integralintegral_
 
Ref< GaussianBasisSetbs1_
 
Ref< GaussianBasisSetbs2_
 
Ref< GaussianBasisSetbs3_
 
Ref< GaussianBasisSetbs4_
 
double * buffer_
 

Additional Inherited Members

- Protected Member Functions inherited from sc::TwoBodyDerivInt
 TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

This implements electron repulsion derivative integrals in the IntV3 library.

Member Function Documentation

◆ compute_shell()

void sc::TwoBodyDerivIntLibint2::compute_shell ( int  sh0,
int  sh1,
int  sh2,
int  sh3,
DerivCenters dercenters 
)
virtual

Given for shell indices, this will cause the derivative integral shell set to be computed.

Parameters
[in]sh0shell index for bra function of electron 1
[in]sh1shell index for ket function of electron 1
[in]sh2shell index for bra function of electron 2
[in]sh3shell index for ket function of electron 2
[out]dercentersreturns the information about centers the derivatives are computed for

Implements sc::TwoBodyDerivInt.

◆ log2_shell_bound()

int sc::TwoBodyDerivIntLibint2::log2_shell_bound ( int  ,
int  ,
int  ,
int   
)
virtual

Return log base 2 of the maximum magnitude of any integral in a shell block.

An index of -1 for any argument indicates any shell.

Implements sc::TwoBodyDerivInt.


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

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