Provided by: libsc-doc_2.3.1-22_all 
NAME
sc::Integral - The Integral abstract class acts as a factory to provide objects that
compute one and two electron integrals.
SYNOPSIS
#include <integral.h>
Inherits sc::SavableState.
Inherited by sc::IntegralCCA, sc::IntegralCints, and sc::IntegralV3.
Public Member Functions
Integral (StateIn &)
Restore the Integral object from the given StateIn object.
Integral (const Ref< KeyVal > &)
Construct the Integral object from the given KeyVal object.
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.
virtual Integral * clone ()=0
Clones the given Integral factory. The new factory may need to have set_basis and
set_storage to be called on it.
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 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.
virtual CartesianIter * new_cartesian_iter (int)=0
Return a CartesianIter object.
virtual RedundantCartesianIter * new_redundant_cartesian_iter (int)=0
Return a RedundantCartesianIter object.
virtual RedundantCartesianSubIter * new_redundant_cartesian_sub_iter (int)=0
Return a RedundantCartesianSubIter object.
virtual SphericalTransformIter * new_spherical_transform_iter (int l, int inv=0, int
subl=-1)=0
Return a SphericalTransformIter object.
virtual const SphericalTransform * spherical_transform (int l, int inv=0, int subl=-1)=0
Return a SphericalTransform object.
virtual Ref< OneBodyInt > overlap ()=0
Return a OneBodyInt that computes the overlap.
virtual Ref< OneBodyInt > kinetic ()=0
Return a OneBodyInt that computes the kinetic energy.
virtual Ref< OneBodyInt > point_charge (const Ref< PointChargeData > &)=0
Return a OneBodyInt that computes the integrals for interactions with point charges.
virtual Ref< OneBodyOneCenterInt > point_charge1 (const Ref< PointChargeData > &)
Return a OneBodyInt that computes the integrals for interactions with point charges.
virtual Ref< OneBodyInt > nuclear ()=0
Return a OneBodyInt that computes the nuclear repulsion integrals.
virtual Ref< OneBodyInt > hcore ()=0
Return a OneBodyInt that computes the core Hamiltonian integrals.
virtual Ref< OneBodyInt > efield_dot_vector (const Ref< EfieldDotVectorData > &)=0
Return a OneBodyInt that computes the electric field integrals dotted with a given
vector.
virtual Ref< OneBodyInt > dipole (const Ref< DipoleData > &)=0
Return a OneBodyInt that computes electric dipole moment integrals.
virtual Ref< OneBodyInt > quadrupole (const Ref< DipoleData > &)=0
Return a OneBodyInt that computes electric quadrupole moment integrals.
virtual Ref< OneBodyDerivInt > overlap_deriv ()=0
Return a OneBodyDerivInt that computes overlap derivatives.
virtual Ref< OneBodyDerivInt > kinetic_deriv ()=0
Return a OneBodyDerivInt that computes kinetic energy derivatives.
virtual Ref< OneBodyDerivInt > nuclear_deriv ()=0
Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
virtual Ref< OneBodyDerivInt > hcore_deriv ()=0
Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
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 > electron_repulsion ()=0
Return a TwoBodyInt that computes electron repulsion integrals.
virtual Ref< TwoBodyDerivInt > electron_repulsion_deriv ()=0
Return a TwoBodyDerivInt that computes electron repulsion derivatives.
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.
Static Public Member Functions
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.
Protected Member Functions
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 Attributes
Ref< GaussianBasisSet > bs1_
Ref< GaussianBasisSet > bs2_
Ref< GaussianBasisSet > bs3_
Ref< GaussianBasisSet > bs4_
size_t storage_
size_t storage_used_
Ref< MessageGrp > grp_
Detailed Description
The Integral abstract class acts as a factory to provide objects that compute one and two
electron integrals.
Member Function Documentation
virtual Ref<OneBodyInt> sc::Integral::dipole (const Ref< DipoleData > &) [pure virtual]
Return a OneBodyInt that computes electric dipole moment integrals. The canonical order of
integrals in a set is x, y, z.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
virtual Ref<TwoBodyTwoCenterInt> sc::Integral::electron_repulsion2 () [virtual]
Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. If this is not
re-implemented it will throw.
Reimplemented in sc::IntegralV3.
virtual Ref<TwoBodyTwoCenterDerivInt> sc::Integral::electron_repulsion2_deriv () [virtual]
Return a TwoBodyTwoCenterInt that computes electron repulsion integrals. If this is not
re-implemented it will throw.
virtual Ref<TwoBodyThreeCenterInt> sc::Integral::electron_repulsion3 () [virtual]
Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. If this is not
re-implemented it will throw.
Reimplemented in sc::IntegralV3.
virtual Ref<TwoBodyThreeCenterDerivInt> sc::Integral::electron_repulsion3_deriv () [virtual]
Return a TwoBodyThreeCenterInt that computes electron repulsion integrals. If this is not
re-implemented it will throw.
virtual int sc::Integral::equiv (const Ref< Integral > &) [virtual]
Returns nonzero if this and the given Integral object have the same integral ordering,
normalization conventions, etc.
virtual Ref<TwoBodyInt> sc::Integral::grt () [virtual]
Return a TwoBodyInt that computes two-electron integrals specific to linear R12 methods.
According to the convention in the literature, 'g' stands for electron repulsion integral,
'r' for the integral of r12 operator, and 't' for the commutator integrals. Implementation
for this kind of TwoBodyInt is optional.
Reimplemented in sc::IntegralCints.
static Integral* sc::Integral::initial_integral (int & argc, char ** argv) [static]
Create an integral factory. This routine looks for a -integral argument, then the
environmental variable INTEGRAL. The argument to -integral should be either string for a
ParsedKeyVal constructor or a classname. This factory is not guaranteed to have its
storage and basis sets set up properly, hence set_basis and set_storage need to be called
on it.
virtual CartesianIter* sc::Integral::new_cartesian_iter (int) [pure virtual]
Return a CartesianIter object. The caller is responsible for freeing the object.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
virtual RedundantCartesianIter* sc::Integral::new_redundant_cartesian_iter (int) [pure
virtual]
Return a RedundantCartesianIter object. The caller is responsible for freeing the object.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
virtual RedundantCartesianSubIter* sc::Integral::new_redundant_cartesian_sub_iter (int) [pure
virtual]
Return a RedundantCartesianSubIter object. The caller is responsible for freeing the
object.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
virtual SphericalTransformIter* sc::Integral::new_spherical_transform_iter (int l, int inv =
0, int subl = -1) [pure virtual]
Return a SphericalTransformIter object. The caller is responsible for freeing the object.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
virtual Ref<OneBodyInt> sc::Integral::nuclear () [pure 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.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
virtual Ref<OneBodyInt> sc::Integral::quadrupole (const Ref< DipoleData > &) [pure 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.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
void sc::Integral::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::SavableState.
Reimplemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
ShellRotation sc::Integral::shell_rotation (int am, SymmetryOperation &, int pure = 0)
Return the ShellRotation object for a shell of the given angular momentum. Pass nonzero to
pure to do solid harmonics.
virtual const SphericalTransform* sc::Integral::spherical_transform (int l, int inv = 0, int
subl = -1) [pure virtual]
Return a SphericalTransform object. The pointer is only valid while this Integral object
is valid.
Implemented in sc::IntegralV3, sc::IntegralCCA, and sc::IntegralCints.
Author
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