MPQC  3.0.0-alpha
sc::OneBodyDerivIntV3 Class Reference

This implements one body derivative integrals in the IntV3 library. More...

#include <chemistry/qc/intv3/obintv3.h>

Inheritance diagram for sc::OneBodyDerivIntV3:
sc::OneBodyDerivInt sc::RefCount

Public Member Functions

 OneBodyDerivIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction)
 
void compute_shell (int, int, int)
 Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().
 
- Public Member Functions inherited from sc::OneBodyDerivInt
 OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b)
 
 OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2)
 
int nbasis () const
 Return the number of basis functions on center one.
 
int nbasis1 () const
 Return the number of basis functions on the center one.
 
int nbasis2 () const
 Return the number of basis functions on the 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. More...
 
virtual void reinitialize ()
 This is called for one body integrals that take data to let them know that the data they reference has changed.
 
Integralintegral () const
 Return the integral factory that was used to create this object.
 
- 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 Types

typedef void(Int1eV3::* IntegralFunction) (int, int, int, int)
 

Protected Attributes

Ref< Int1eV3int1ev3_
 
IntegralFunction intfunc_
 
- Protected Attributes inherited from sc::OneBodyDerivInt
Integralintegral_
 
Ref< GaussianBasisSetbs1
 
Ref< GaussianBasisSetbs2
 
double * buffer_
 

Additional Inherited Members

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

Detailed Description

This implements one body derivative integrals in the IntV3 library.

It is given a function pointer to the Int1eV3 member that computes the particular integral of interest.


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

Generated at Sun Jan 26 2020 23:24:08 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.