#include <integral.h>
Inheritance diagram for Integral
Public Methods | |
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. More... | |
void | set_storage (int i) |
Sets the total amount of storage, in bytes, that is available. | |
int | storage_used () |
Returns how much storage has been used. | |
int | storage_unused () |
Returns how much storage was not needed. | |
void | adjust_storage (int 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. More... | |
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. More... | |
virtual RedundantCartesianIter* | new_redundant_cartesian_iter (int)=0 |
Return a RedundantCartesianIter object. More... | |
virtual RedundantCartesianSubIter* | new_redundant_cartesian_sub_iter (int)=0 |
Return a RedundantCartesianSubIter object. More... | |
virtual SphericalTransformIter* | new_spherical_transform_iter (int l, int inv=0, int subl=-1)=0 |
Return a SphericalTransformIter object. More... | |
virtual const SphericalTransform* | spherical_transform (int l, int inv=0, int subl=-1)=0 |
Return a SphericalTransform object. More... | |
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. More... | |
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 Methods | |
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_ |
int | storage_ |
int | storage_used_ |
Ref<MessageGrp> | grp_ |
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Return a CartesianIter object. The caller is responsible for freeing the object. Reimplemented in IntegralV3. |
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Return a RedundantCartesianIter object. The caller is responsible for freeing the object. Reimplemented in IntegralV3. |
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Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object. Reimplemented in IntegralV3. |
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Return a SphericalTransformIter object. The caller is responsible for freeing the object. Reimplemented in IntegralV3. |
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Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on the center one are used. Reimplemented in 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 SavableState. Reimplemented in 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. Reimplemented in IntegralV3. |