NAME
sc::IntegralCCA -
IntegralCCA provides an SC client for CCA IntegralEvaluator components.
SYNOPSIS
#include <intcca.h>
Inherits sc::Integral.
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.
Detailed Description
IntegralCCA provides an SC client for CCA IntegralEvaluator components.
Constructor & Destructor Documentation
sc::IntegralCCA::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.
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.
Member Function Documentation
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.
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<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.
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.
Author
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