MPQC  2.3.1
Public Member Functions | Protected Attributes | List of all members
sc::OneBodyOneCenterDerivInt Class Referenceabstract

OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center. More...

#include <obint.h>

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Public Member Functions

 OneBodyOneCenterDerivInt (Integral *, const Ref< GaussianBasisSet > &b)
 
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 nshell () const
 Return the number of shells on center one.
 
int nshell1 () const
 Return the number of shells on center one.
 
Ref< GaussianBasisSetbasis ()
 Return the basis set on center one.
 
Ref< GaussianBasisSetbasis1 ()
 Return the basis set on center one.
 
const double * buffer () const
 The computed shell integrals will be put in the buffer returned by this member. More...
 
virtual void compute_shell (int ish, DerivCenters &)=0
 Compute the derivative integrals and place the result in the buffer returned by buffer().
 
virtual void compute_shell (int ish, int center)=0
 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::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

Integralintegral_
 
Ref< GaussianBasisSetbs1
 
double * buffer_
 

Additional Inherited Members

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

Detailed Description

OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.

Member Function Documentation

◆ buffer()

const double* sc::OneBodyOneCenterDerivInt::buffer ( ) const

The computed shell integrals will be put in the buffer returned by this member.



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

Generated at Sun Jan 26 2020 23:33:07 for MPQC 2.3.1 using the documentation package Doxygen 1.8.16.