Psi4
Public Member Functions | Private Member Functions | Private Attributes | List of all members
psi::AngularMomentumInt Class Reference

#include <angularmomentum.h>

Inheritance diagram for psi::AngularMomentumInt:
psi::OneBodyAOInt

Public Member Functions

 AngularMomentumInt (std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
 Computes the dipole derivative between two gaussian shells. More...
 
virtual ~AngularMomentumInt ()
 Virtual destructor. More...
 
bool has_deriv1 ()
 Does the method provide first derivatives? More...
 
- Public Member Functions inherited from psi::OneBodyAOInt
virtual ~OneBodyAOInt ()
 
std::shared_ptr< BasisSetbasis ()
 Basis set on center one. More...
 
std::shared_ptr< BasisSetbasis1 ()
 Basis set on center one. More...
 
std::shared_ptr< BasisSetbasis2 ()
 Basis set on center two. More...
 
int nchunk () const
 Number of chunks. Normally 1, but dipoles (3) quadrupoles (6). More...
 
void set_force_cartesian (bool t_f)
 Sets whether we're forcing this object to always generate Cartesian integrals. More...
 
const double * buffer () const
 Buffer where the integrals are placed. More...
 
void compute_shell (int, int)
 Compute the integrals between basis function in the given shell pair. More...
 
virtual void compute (std::vector< SharedMatrix > &result)
 Computes all integrals and stores them in result by default this method throws. More...
 
virtual bool has_deriv2 ()
 Does the method provide second derivatives? More...
 
int deriv () const
 What order of derivative was requested? More...
 
virtual void compute_deriv1 (std::vector< SharedMatrix > &result)
 Computes the first derivatives and stores them in result. More...
 
virtual void compute_deriv2 (std::vector< SharedMatrix > &result)
 Computes the second derivatives and stores them in result. More...
 
virtual void compute_shell_deriv1 (int, int)
 Computes the integrals between basis function in the given shell pair. More...
 
virtual void compute_shell_deriv2 (int, int)
 Computes the integrals between basis function in the given shell pair. More...
 
virtual bool cloneable () const
 Return true if the clone member can be called. By default returns false. More...
 
virtual OneBodyAOIntclone () const
 Returns a clone of this object. By default throws an exception. More...
 
Vector3 origin () const
 Returns the origin (useful for properties) More...
 
void set_origin (const Vector3 &_origin)
 Set the origin (useful for properties) More...
 
void compute (SharedMatrix &result)
 

Private Member Functions

void compute_pair (const GaussianShell &, const GaussianShell &)
 Computes the dipole between two gaussian shells. More...
 

Private Attributes

ObaraSaikaTwoCenterRecursion overlap_recur_
 Obara and Saika recursion object to be used. More...
 

Additional Inherited Members

- Protected Member Functions inherited from psi::OneBodyAOInt
 OneBodyAOInt (std::vector< SphericalTransform > &, std::shared_ptr< BasisSet > bs1, std::shared_ptr< BasisSet > bs2, int deriv=0)
 
virtual void compute_pair_deriv1 (const GaussianShell &s1, const GaussianShell &s2)
 
virtual void compute_pair_deriv2 (const GaussianShell &s1, const GaussianShell &s2)
 
void set_chunks (int nchunk)
 
void pure_transform (const GaussianShell &, const GaussianShell &, int=1)
 
void normalize_am (const GaussianShell &, const GaussianShell &, int nchunk=1)
 Normalize Cartesian functions based on angular momentum. More...
 
- Protected Attributes inherited from psi::OneBodyAOInt
std::shared_ptr< BasisSetbs1_
 
std::shared_ptr< BasisSetbs2_
 
std::vector< SphericalTransform > & spherical_transforms_
 
Vector3 origin_
 
double * buffer_
 
double * target_
 
double * tformbuf_
 
bool force_cartesian_
 Whether we want to always generate Cartesian integrals;. More...
 
size_t count_
 
int deriv_
 
int natom_
 
int nchunk_
 
int buffer_size_
 

Constructor & Destructor Documentation

AngularMomentumInt::AngularMomentumInt ( std::vector< SphericalTransform > &  spherical_transforms,
std::shared_ptr< BasisSet bs1,
std::shared_ptr< BasisSet bs2,
int  deriv = 0 
)

Computes the dipole derivative between two gaussian shells.

Constructor. Do not call directly use an IntegralFactory.

AngularMomentumInt::~AngularMomentumInt ( )
virtual

Virtual destructor.

Member Function Documentation

void AngularMomentumInt::compute_pair ( const GaussianShell s1,
const GaussianShell s2 
)
privatevirtual

Computes the dipole between two gaussian shells.

Implements psi::OneBodyAOInt.

bool psi::AngularMomentumInt::has_deriv1 ( )
inlinevirtual

Does the method provide first derivatives?

Reimplemented from psi::OneBodyAOInt.

Member Data Documentation

ObaraSaikaTwoCenterRecursion psi::AngularMomentumInt::overlap_recur_
private

Obara and Saika recursion object to be used.


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