MPQC  2.3.1
Public Member Functions | Protected Attributes | List of all members
sc::TwoBodyTwoCenterIntV3 Class Reference

This implements electron repulsion integrals involving two centers in the IntV3 library. More...

#include <tbintv3.h>

Inheritance diagram for sc::TwoBodyTwoCenterIntV3:
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Public Member Functions

 TwoBodyTwoCenterIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, size_t storage)
 
int log2_shell_bound (int, int)
 Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. More...
 
void compute_shell (int, int)
 Given four shell indices, integrals will be computed and placed in the buffer. More...
 
size_t storage_used ()
 
void set_integral_storage (size_t storage)
 This storage is used to cache computed integrals.
 
- Public Member Functions inherited from sc::TwoBodyTwoCenterInt
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 ()
 Return the basis set on center one.
 
Ref< GaussianBasisSetbasis1 ()
 Return the basis set on center one.
 
Ref< GaussianBasisSetbasis2 ()
 Return the basis set on center two.
 
virtual const double * buffer (tbint_type type=eri) const
 The computed shell integrals will be put in the buffer returned by this member. More...
 
int redundant () const
 If redundant is true, then keep redundant integrals in the buffer. More...
 
void set_redundant (int i)
 See redundant().
 
Integralintegral () const
 Return the integral factory that was used to create this object.
 
- Public Member Functions inherited from sc::RefCount
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...
 
int managed () const
 Return 1 if the object is managed. Otherwise return 0.
 
- Public Member Functions inherited from sc::Identity
Identifier identifier ()
 Return the Identifier for this argument. More...
 

Protected Attributes

Ref< Int2eV3int2ev3_
 
- Protected Attributes inherited from sc::TwoBodyTwoCenterInt
Integralintegral_
 
Ref< GaussianBasisSetbs1_
 
Ref< GaussianBasisSetbs2_
 
double * buffer_
 
int redundant_
 

Additional Inherited Members

- Public Types inherited from sc::TwoBodyTwoCenterInt
enum  tbint_type { eri =0, r12 =1, r12t1 =2, r12t2 =3 }
 Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral, r12 stands for integrals of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and [r12,T2] operators.
 
- Static Public Attributes inherited from sc::TwoBodyTwoCenterInt
static const int num_tbint_types = 4
 The total number of such types.
 
- Protected Member Functions inherited from sc::TwoBodyTwoCenterInt
 TwoBodyTwoCenterInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2)
 
- Protected Member Functions inherited from sc::RefCount
 RefCount (const RefCount &)
 
RefCountoperator= (const RefCount &)
 

Detailed Description

This implements electron repulsion integrals involving two centers in the IntV3 library.

Member Function Documentation

◆ compute_shell()

void sc::TwoBodyTwoCenterIntV3::compute_shell ( int  ,
int   
)
virtual

Given four shell indices, integrals will be computed and placed in the buffer.

The first index corresponds to electron 1 and the second index corresponds to electron 2.

Implements sc::TwoBodyTwoCenterInt.

◆ log2_shell_bound()

int sc::TwoBodyTwoCenterIntV3::log2_shell_bound ( int  ,
int   
)
virtual

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

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

Implements sc::TwoBodyTwoCenterInt.


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

Generated at Sun Jan 26 2020 23:33:10 for MPQC 2.3.1 using the documentation package Doxygen 1.8.16.