MPQC  3.0.0-alpha
sc::TwoBodyTwoCenterDerivInt Class Referenceabstract

This is an abstract base type for classes that compute two centers integrals involving two electrons. More...

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

Inheritance diagram for sc::TwoBodyTwoCenterDerivInt:
sc::RefCount

Public Member Functions

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 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.
 
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.
 
const double * buffer () const
 The computed shell integrals will be put in the buffer returned by this member.
 
virtual void compute_shell (int, int, DerivCenters &)=0
 Given for shell indices, this will cause the integral buffer to be filled in.
 
virtual int log2_shell_bound (int=-1, int=-1)=0
 Return log base 2 of the maximum magnitude of any integral in a shell block. More...
 
double shell_bound (int=-1, int=-1)
 Return the maximum magnitude of any integral in a shell block. 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 Member Functions

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

Protected Attributes

Integralintegral_
 
Ref< GaussianBasisSetbs1_
 
Ref< GaussianBasisSetbs2_
 
double * buffer_
 

Detailed Description

This is an abstract base type for classes that compute two centers integrals involving two electrons.

Member Function Documentation

◆ log2_shell_bound()

virtual int sc::TwoBodyTwoCenterDerivInt::log2_shell_bound ( int  = -1,
int  = -1 
)
pure 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.

◆ shell_bound()

double sc::TwoBodyTwoCenterDerivInt::shell_bound ( int  = -1,
int  = -1 
)

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

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


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.