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...
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CartesianIter * | new_cartesian_iter (int) |
| Return a CartesianIter object. More...
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RedundantCartesianIter * | new_redundant_cartesian_iter (int) |
| Return a RedundantCartesianIter object. More...
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RedundantCartesianSubIter * | new_redundant_cartesian_sub_iter (int) |
| Return a RedundantCartesianSubIter object. More...
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SphericalTransformIter * | new_spherical_transform_iter (int l, int inv=0, int subl=-1) |
| Return a SphericalTransformIter object. More...
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const SphericalTransform * | spherical_transform (int l, int inv=0, int subl=-1) |
| Return a SphericalTransform object. More...
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Ref< OneBodyInt > | overlap () |
| Return a OneBodyInt that computes the overlap.
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Ref< OneBodyInt > | kinetic () |
| Return a OneBodyInt that computes the kinetic energy.
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Ref< OneBodyInt > | point_charge (const Ref< PointChargeData > &=0) |
| Return a OneBodyInt that computes the integrals for interactions with point charges.
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Ref< OneBodyInt > | nuclear () |
| Return a OneBodyInt that computes the nuclear repulsion integrals. More...
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Ref< OneBodyInt > | hcore () |
| Return a OneBodyInt that computes the core Hamiltonian integrals.
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Ref< OneBodyInt > | efield_dot_vector (const Ref< EfieldDotVectorData > &=0) |
| Return a OneBodyInt that computes the electric field integrals dotted with a given vector.
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Ref< OneBodyInt > | dipole (const Ref< DipoleData > &=0) |
| Return a OneBodyInt that computes dipole moment integrals.
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Ref< OneBodyDerivInt > | overlap_deriv () |
| Return a OneBodyDerivInt that computes overlap derivatives.
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Ref< OneBodyDerivInt > | kinetic_deriv () |
| Return a OneBodyDerivInt that computes kinetic energy derivatives.
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Ref< OneBodyDerivInt > | nuclear_deriv () |
| Return a OneBodyDerivInt that computes nuclear repulsion derivatives.
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Ref< OneBodyDerivInt > | hcore_deriv () |
| Return a OneBodyDerivInt that computes core Hamiltonian derivatives.
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Ref< TwoBodyInt > | electron_repulsion () |
| Return a TwoBodyInt that computes electron repulsion integrals.
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Ref< TwoBodyDerivInt > | electron_repulsion_deriv () |
| Return a TwoBodyDerivInt that computes electron repulsion derivatives.
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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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