Public Member Functions

IntegralCCA (IntegralEvaluatorFactory eval_factory, bool use_opaque, const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
This constructor is used when the framework is not embedded. IntegralCCA (StateIn &)
IntegralCCA (const Ref< KeyVal > &)
The KeyVal constructor. void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. Integral * clone ()
Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it. CartesianIter * new_cartesian_iter (int)
Return a CartesianIter object. RedundantCartesianIter * new_redundant_cartesian_iter (int)
Return a RedundantCartesianIter object. RedundantCartesianSubIter * new_redundant_cartesian_sub_iter (int)
Return a RedundantCartesianSubIter object. SphericalTransformIter * new_spherical_transform_iter (int l, int inv=0, int subl=-1)
Return a SphericalTransformIter object. const SphericalTransform * spherical_transform (int l, int inv=0, int subl=-1)
Return a SphericalTransform object. Ref< OneBodyInt > overlap ()
Return a OneBodyInt that computes the overlap. Ref< OneBodyInt > kinetic ()
Return a OneBodyInt that computes the kinetic energy. Ref< OneBodyInt > point_charge (const Ref< PointChargeData > &=0)
Return a OneBodyInt that computes the integrals for interactions with point charges. Ref< OneBodyInt > nuclear ()
Return a OneBodyInt that computes the nuclear repulsion integrals. Ref< OneBodyInt > hcore ()
Return a OneBodyInt that computes the core Hamiltonian integrals. Ref< OneBodyInt > efield_dot_vector (const Ref< EfieldDotVectorData > &=0)
Return a OneBodyInt that computes the electric field integrals dotted with a given vector. Ref< OneBodyInt > dipole (const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric dipole moment integrals. Ref< OneBodyInt > quadrupole (const Ref< DipoleData > &=0)
Return a OneBodyInt that computes electric quadrupole moment integrals. Ref< OneBodyDerivInt > overlap_deriv ()
Return a OneBodyDerivInt that computes overlap derivatives. Ref< OneBodyDerivInt > kinetic_deriv ()
Return a OneBodyDerivInt that computes kinetic energy derivatives. Ref< OneBodyDerivInt > nuclear_deriv ()
Return a OneBodyDerivInt that computes nuclear repulsion derivatives. Ref< OneBodyDerivInt > hcore_deriv ()
Return a OneBodyDerivInt that computes core Hamiltonian derivatives. Ref< TwoBodyInt > electron_repulsion ()
Return a TwoBodyInt that computes electron repulsion integrals. Ref< TwoBodyDerivInt > electron_repulsion_deriv ()
Return a TwoBodyDerivInt that computes electron repulsion derivatives. void set_basis (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Set the basis set for each center.

Public Member Functions inherited from sc::Integral
Integral (StateIn &)
Restore the Integral object from the given StateIn object. Integral (const Ref< KeyVal > &)
Construct the Integral object from the given KeyVal object. virtual int equiv (const Ref< Integral > &)
Returns nonzero if this and the given Integral object have the same integral ordering, normalization conventions, etc. void set_storage (size_t i)
Sets the total amount of storage, in bytes, that is available. size_t storage_used ()
Returns how much storage has been used. size_t storage_unused ()
Returns how much storage was not needed. virtual size_t storage_required_eri (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Returns how much storage will be needed to initialize a two-body integrals evaluator for electron repulsion integrals. virtual size_t storage_required_grt (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Returns how much storage will be needed to initialize a two-body integrals evaluator for linear R12 integrals. virtual size_t storage_required_eri_deriv (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)
Returns how much storage will be needed to initialize a two-body integrals evaluator for derivative electron repulsion integrals. void adjust_storage (ptrdiff_t s)
The specific integral classes use this to tell Integral how much memory they are using/freeing. Ref< PetiteList > petite_list ()
Return the PetiteList object. Ref< PetiteList > petite_list (const Ref< GaussianBasisSet > &)
Return the PetiteList object for the given basis set. ShellRotation shell_rotation (int am, SymmetryOperation &, int pure=0)
Return the ShellRotation object for a shell of the given angular momentum. virtual Ref< OneBodyOneCenterInt > point_charge1 (const Ref< PointChargeData > &)
Return a OneBodyInt that computes the integrals for interactions with point charges. virtual Ref< TwoBodyThreeCenterInt > electron_repulsion3 ()
Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. virtual Ref< TwoBodyThreeCenterDerivInt > electron_repulsion3_deriv ()
Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. virtual Ref< TwoBodyTwoCenterInt > electron_repulsion2 ()
Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. virtual Ref< TwoBodyTwoCenterDerivInt > electron_repulsion2_deriv ()
Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. virtual Ref< TwoBodyInt > grt ()
Return a TwoBodyInt that computes two-electron integrals specific to linear R12 methods. Ref< MessageGrp > messagegrp ()
Return the MessageGrp used by the integrals objects.

Public Member Functions inherited from sc::SavableState
SavableState & operator= (const SavableState &)
void save_state (StateOut &)
Save the state of the object as specified by the StateOut object. void save_object_state (StateOut &)
This can be used for saving state when the exact type of the object is known for both the save and the restore. virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object. const char * class_name () const
Return the name of the object's exact type. int class_version () const
Return the version of the class. virtual void print (std::ostream &=ExEnv::out0()) const
Print the object.

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

Static Public Member Functions inherited from sc::Integral
static Integral * initial_integral (int &argc, char **argv)
Create an integral factory. static void set_default_integral (const Ref< Integral > &)
Specifies a new default Integral factory. static Integral * get_default_integral ()
Returns the default Integral factory.

Static Public Member Functions inherited from sc::SavableState
static void save_state (SavableState *s, StateOut &)
static SavableState * restore_state (StateIn &si)
Restores objects saved with save_state. static SavableState * key_restore_state (StateIn &si, const char *keyword)
Like restore_state, but keyword is used to override values while restoring. static SavableState * dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0)

Protected Member Functions inherited from sc::Integral
Integral (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4)
Initialize the Integral object given a GaussianBasisSet for each center.

Protected Member Functions inherited from sc::SavableState
SavableState (const SavableState &)
SavableState (StateIn &)
Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

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

Protected Attributes inherited from sc::Integral
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
Ref< GaussianBasisSet > bs3_
Ref< GaussianBasisSet > bs4_
size_t storage_
size_t storage_used_
Ref< MessageGrp > grp_

sc::IntegralCCA::IntegralCCA (const Ref< KeyVal > &)

The KeyVal constructor. This constructor is used when the framework is embedded. The following keywords are read:

evaluator_factory

This gives the symbol name of a CCA IntegralEvaluatorFactory component. This symbol name should also appear in the cca-load argument. The default is MPQC.IntegralEvaluatorFactory.

integral_package

If the default MPQC.IntegralEvaluatorFactory is used, then this option may be used to specify the integrals package to use (intv3 or cints). The default is intv3.

molecule

This gives a molecule object, it is required.

Integral * sc::IntegralCCA::clone () [virtual]

Clones the given Integral factory. The new factory may need to have set_basis and set_storage to be called on it.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::dipole (const Ref< DipoleData > & = 0) [virtual]

Return a OneBodyInt that computes electric dipole moment integrals. The canonical order of integrals in a set is x, y, z.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::efield_dot_vector (const Ref< EfieldDotVectorData > & = 0) [virtual]

Return a OneBodyInt that computes the electric field integrals dotted with a given vector.

Implements sc::Integral.

Ref< TwoBodyInt > sc::IntegralCCA::electron_repulsion () [virtual]

Return a TwoBodyInt that computes electron repulsion integrals.

Implements sc::Integral.

Ref< TwoBodyDerivInt > sc::IntegralCCA::electron_repulsion_deriv () [virtual]

Return a TwoBodyDerivInt that computes electron repulsion derivatives.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::hcore () [virtual]

Return a OneBodyInt that computes the core Hamiltonian integrals.

Implements sc::Integral.

Ref< OneBodyDerivInt > sc::IntegralCCA::hcore_deriv () [virtual]

Return a OneBodyDerivInt that computes core Hamiltonian derivatives.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::kinetic () [virtual]

Return a OneBodyInt that computes the kinetic energy.

Implements sc::Integral.

Ref< OneBodyDerivInt > sc::IntegralCCA::kinetic_deriv () [virtual]

Return a OneBodyDerivInt that computes kinetic energy derivatives.

Implements sc::Integral.

CartesianIter * sc::IntegralCCA::new_cartesian_iter (int) [virtual]

Return a CartesianIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

RedundantCartesianIter * sc::IntegralCCA::new_redundant_cartesian_iter (int) [virtual]

Return a RedundantCartesianIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

RedundantCartesianSubIter * sc::IntegralCCA::new_redundant_cartesian_sub_iter (int) [virtual]

Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

SphericalTransformIter * sc::IntegralCCA::new_spherical_transform_iter (int l, int inv = 0, int subl = -1) [virtual]

Return a SphericalTransformIter object. The caller is responsible for freeing the object.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::nuclear () [virtual]

Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on center one are used. If center two is not identical to center one, then the charges on center two are included as well.

Implements sc::Integral.

Ref< OneBodyDerivInt > sc::IntegralCCA::nuclear_deriv () [virtual]

Return a OneBodyDerivInt that computes nuclear repulsion derivatives.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::overlap () [virtual]

Return a OneBodyInt that computes the overlap.

Implements sc::Integral.

Ref< OneBodyDerivInt > sc::IntegralCCA::overlap_deriv () [virtual]

Return a OneBodyDerivInt that computes overlap derivatives.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::point_charge (const Ref< PointChargeData > & = 0) [virtual]

Return a OneBodyInt that computes the integrals for interactions with point charges.

Implements sc::Integral.

Ref< OneBodyInt > sc::IntegralCCA::quadrupole (const Ref< DipoleData > & = 0) [virtual]

Return a OneBodyInt that computes electric quadrupole moment integrals. The canonical order of integrals in a set is x^2, xy, xz, y^2, yz, z^2.

Implements sc::Integral.

void sc::IntegralCCA::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from sc::Integral.

void sc::IntegralCCA::set_basis (const Ref< GaussianBasisSet > & b1, const Ref< GaussianBasisSet > & b2 = 0, const Ref< GaussianBasisSet > & b3 = 0, const Ref< GaussianBasisSet > & b4 = 0) [virtual]

Set the basis set for each center.

Reimplemented from sc::Integral.

const SphericalTransform * sc::IntegralCCA::spherical_transform (int l, int inv = 0, int subl = -1) [virtual]

Return a SphericalTransform object. The pointer is only valid while this Integral object is valid.

Implements sc::Integral.