sc_OneBodyDerivIntCCA - Man Page

This implements one body derivative integrals.

Synopsis

#include <obintcca.h>

Inherits sc::OneBodyDerivInt.

Public Member Functions

OneBodyDerivIntCCA (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralEvaluatorFactory, bool, string)
void compute_shell (int, int, DerivCenters &)
Compute the derivative integrals and place the result in the buffer returned by buffer().
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< GaussianBasisSet > basis ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1 ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis2 ()
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 ish, int jsh, DerivCenters &)=0
Compute the derivative integrals and place the result in the buffer returned by buffer().
virtual void compute_shell (int ish, int jsh, 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.
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.

Protected Types

typedef void(Int1eCCA::* IntegralFunction) (int, int, DerivCenters &)

Protected Attributes

Ref< Int1eCCA > int1ecca_

Protected Attributes inherited from sc::OneBodyDerivInt
Integral * integral_
Ref< GaussianBasisSet > bs1
Ref< GaussianBasisSet > bs2
double * buffer_

Additional Inherited Members

Protected Member Functions inherited from sc::RefCount

RefCount (const RefCount &)
RefCount & operator= (const RefCount &)

Detailed Description

This implements one body derivative integrals.

It is given a function pointer to the Int1eCCA member that computes the particular integral of interest.

Member Function Documentation

void sc::OneBodyDerivIntCCA::compute_shell (int ish, int jsh, DerivCenters &) [virtual]

Compute the derivative integrals and place the result in the buffer returned by buffer().

Implements sc::OneBodyDerivInt.

void sc::OneBodyDerivIntCCA::compute_shell (int ish, int jsh, int center) [virtual]

Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Implements sc::OneBodyDerivInt.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC