#include <intv3.h>
Inheritance diagram for IntegralV3
Public Methods | |
| IntegralV3 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) | |
| IntegralV3 (StateIn &) | |
| IntegralV3 (const Ref< KeyVal > &) | |
| ~IntegralV3 () | |
| 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... | |
| CartesianIter* | new_cartesian_iter (int) |
| Return a CartesianIter object. More... | |
| RedundantCartesianIter* | new_redundant_cartesian_iter (int) |
| Return a RedundantCartesianIter object. More... | |
| RedundantCartesianSubIter* | new_redundant_cartesian_sub_iter (int) |
| Return a RedundantCartesianSubIter object. More... | |
| SphericalTransformIter* | new_spherical_transform_iter (int l, int inv=0, int subl=-1) |
| Return a SphericalTransformIter object. More... | |
| const SphericalTransform* | spherical_transform (int l, int inv=0, int subl=-1) |
| Return a SphericalTransform object. More... | |
| 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. More... | |
| 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 dipole 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. | |
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Return a CartesianIter object. The caller is responsible for freeing the object. Reimplemented from Integral. |
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Return a RedundantCartesianIter object. The caller is responsible for freeing the object. Reimplemented from Integral. |
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Return a RedundantCartesianSubIter object. The caller is responsible for freeing the object. Reimplemented from Integral. |
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Return a SphericalTransformIter object. The caller is responsible for freeing the object. Reimplemented from Integral. |
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Return a OneBodyInt that computes the nuclear repulsion integrals. Charges from the atoms on the center one are used. Reimplemented from Integral. |
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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 Integral. |
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Return a SphericalTransform object. The pointer is only valid while this Integral object is valid. Reimplemented from Integral. |