#include <integral.h>
Inheritance diagram for sc::Integral:
Public Member Functions | |
Integral (StateIn &) | |
Restore the Integral object from the given StateIn object. | |
Integral (const Ref< KeyVal > &) | |
Integral 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 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. | |
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< 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 dipole 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< 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. | |
Ref< MessageGrp > | messagegrp () |
Return the MessageGrp used by the integrals objects. | |
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_ |
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Return a CartesianIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. |
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Return a RedundantCartesianIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. |
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Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. |
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Return a SphericalTransformIter object. The caller is responsible for freeing the object. Implemented in sc::IntegralV3. |
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Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on the center one are used. Implemented in sc::IntegralV3. |
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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. |
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Return the ShellRotation object for a shell of the given angular momentum. Pass nonzero to pure to do solid harmonics. |
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Return a SphericalTransform object. The pointer is only valid while this Integral object is valid. Implemented in sc::IntegralV3. |