This is an abstract base type for classes that compute geometric derivatives of the integrals involving two electrons and four basis functions. More...

#include <chemistry/qc/basis/tbint.h>

Inheritance diagram for sc::TwoBodyDerivInt:

Public Member Functions
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	nbasis3 () const
	Return the number of basis functions on center three.

int	nbasis4 () const
	Return the number of basis functions on center four.

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.

int	nshell3 () const
	Return the number of shells on center three.

int	nshell4 () const
	Return the number of shells on center four.

Ref< GaussianBasisSet >	basis () const
	Return the basis set on center one.

Ref< GaussianBasisSet >	basis1 () const
	Return the basis set on center one.

Ref< GaussianBasisSet >	basis2 () const
	Return the basis set on center two.

Ref< GaussianBasisSet >	basis3 () const
	Return the basis set on center three.

Ref< GaussianBasisSet >	basis4 () const
	Return the basis set on center four.

const double *	buffer () const
	The computed shell-set of integrals will be put in the buffer returned by this member. More...

virtual void	compute_shell (int sh0, int sh1, int sh2, int sh3, DerivCenters &dercenters)=0
	Given for shell indices, this will cause the derivative integral shell set to be computed. More...

virtual int	log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0
	Return log base 2 of the maximum magnitude of any integral in a shell block. More...

double	shell_bound (int=-1, int=-1, int=-1, int=-1)
	Return the maximum magnitude of any integral in a shell block. More...

Integral *	integral () const
	Return the integral factory that was used to create this object.

virtual bool	cloneable () const
	Return true if the clone member can be called. More...

virtual Ref< TwoBodyDerivInt >	clone ()
	Returns a clone of this. More...

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 Member Functions
	TwoBodyDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)

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

RefCount &	operator= (const RefCount &)

Protected Attributes
Integral *	integral_

Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< GaussianBasisSet >	bs3_

Ref< GaussianBasisSet >	bs4_

double *	buffer_

Detailed Description

This is an abstract base type for classes that compute geometric derivatives of the integrals involving two electrons and four basis functions.

Member Function Documentation

◆ buffer()

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

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

The integrals are are returned as an array with derivative index as the "fast" (innermost) dimension. E.g. derivatives of a (pp|pp) shell would be stored like this: d (p_0 p_0|p_0 p_0) / d R_0x (derivative with respect to x coordinate of atom 0; atom 0 is provided as argument to compute_shell or returned in DerivCenters) d (p_0 p_0|p_0 p_0) / d R_0y d (p_0 p_0|p_0 p_0) / d R_0z d (p_0 p_0|p_0 p_0) / d R_1x (missing if derivatives with respect to one atom only) ... (the rest of geometric derivatives of (p_0 p_0|p_0 p_0)) d (p_0 p_0|p_0 p_1) / d R_0x ... etc.

where p_0, p_1, p_2 are the components of p shell (spherical or Cartesian), etc.

The number of computed derivatives is 3 times DerivCenters::n() for the object returned by TwoBodyIntDeriv::compute_shell().

Referenced by sc::LocalTBGrad< T >::run().

◆ clone()

virtual Ref<TwoBodyDerivInt> sc::TwoBodyDerivInt::clone ( )

virtual

Returns a clone of this.

The default implementation throws an exception.

◆ cloneable()

virtual bool sc::TwoBodyDerivInt::cloneable ( ) const

virtual

Return true if the clone member can be called.

The default implementation returns false.

◆ compute_shell()

virtual void sc::TwoBodyDerivInt::compute_shell	(	int	sh0,
		int	sh1,
		int	sh2,
		int	sh3,
		DerivCenters &	dercenters
	)

pure virtual

Given for shell indices, this will cause the derivative integral shell set to be computed.

Parameters

[in]	sh0	shell index for bra function of electron 1
[in]	sh1	shell index for ket function of electron 1
[in]	sh2	shell index for bra function of electron 2
[in]	sh3	shell index for ket function of electron 2
[out]	dercenters	returns the information about centers the derivatives are computed for