sc_OneBodyIntCints - Man Page

This implements most one body integrals in the Cints library.

Synopsis

#include <obintcints.h>

Inherits sc::OneBodyInt.

Public Member Functions

OneBodyIntCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction)
void set_multipole_origin (const Ref< DipoleData > &)
void set_EdotV_origin (const Ref< EfieldDotVectorData > &)
void set_Q_origin (const Ref< PointChargeData > &)
void compute_shell (int, int)
Computes the integrals between basis functions in the given shell pair.
bool cloneable ()
Return true if the clone member can be called.
Ref< OneBodyInt > clone ()
Returns a clone of this.

Public Member Functions inherited from sc::OneBodyInt
int nbasis () const
Returns the number of basis functions on center one.
int nbasis1 () const
Returns the number of basis functions on the center one.
int nbasis2 () const
Returns 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 the center one.
int nshell2 () const
Return the number of shells on the center two.
Ref< GaussianBasisSet > basis ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1 ()
Return the basis set on the center one.
Ref< GaussianBasisSet > basis2 ()
Return the basis set on the center two.
const double * buffer () const
Returns the buffer where the integrals are placed.
virtual void compute_shell (int, int)=0
Computes the integrals between basis functions in the given shell pair.
virtual void reinitialize ()
This is called for one body integrals that take data to let them know that the data they reference has changed.
virtual bool cloneable ()
Return true if the clone member can be called.
virtual Ref< OneBodyInt > clone ()
Returns a clone of this.
Integral * integral () const

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.

Additional Inherited Members

Protected Member Functions inherited from sc::OneBodyInt

OneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0)

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

Protected Attributes inherited from sc::OneBodyInt
Integral * integral_
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
double * buffer_

Detailed Description

This implements most one body integrals in the Cints library.

It is given a function pointer to the Int1e member that computes the particular integral of interest.

Member Function Documentation

Ref< OneBodyInt > sc::OneBodyIntCints::clone () [virtual]

Returns a clone of this. The default implementation throws an exception.

Reimplemented from sc::OneBodyInt.

bool sc::OneBodyIntCints::cloneable () [virtual]

Return true if the clone member can be called. The default implementation returns false.

Reimplemented from sc::OneBodyInt.

void sc::OneBodyIntCints::compute_shell (int, int) [virtual]

Computes the integrals between basis functions in the given shell pair.

Implements sc::OneBodyInt.

Author

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Info

Thu Jan 19 2023 Version 2.3.1 MPQC