Public Member Functions | |
| IntegralFactory (shared_ptr< BasisSet > bs1, shared_ptr< BasisSet > bs2, shared_ptr< BasisSet > bs3, shared_ptr< BasisSet > bs4) | |
| virtual void | set_basis (shared_ptr< BasisSet > bs1, shared_ptr< BasisSet > bs2, shared_ptr< BasisSet > bs3, shared_ptr< BasisSet > bs4) |
| Set the basis set for each center. | |
| virtual OneBodyInt * | overlap (int deriv=0) |
| Returns an OneBodyInt that computes the overlap integral. | |
| virtual OneBodyInt * | kinetic (int deriv=0) |
| Returns an OneBodyInt that computes the kinetic energy integral. | |
| virtual OneBodyInt * | potential (int deriv=0) |
| Returns an OneBodyInt that computes the nuclear attraction integral. | |
| virtual OneBodyInt * | dipole (int deriv=0) |
| Returns an OneBodyInt that computes the dipole integral. | |
| virtual OneBodyInt * | quadrupole () |
| Returns an OneBodyInt that computes the quadrupole integral. | |
| virtual TwoBodyInt * | eri (int deriv=0, double schwarz=0.0) |
| Returns an ERI integral object. | |
| IntegralsIterator | integrals_iterator (int p, int q, int r, int s) |
| ShellCombinationsIterator | shells_iterator () |
| Returns an ERI iterator object, only coded for standard ERIs. | |
| virtual void | init_spherical_harmonics (int max_am) |
| Initializes spherical harmonic transformations. | |
| SphericalTransform * | spherical_transform (int am) |
Protected Attributes | |
| shared_ptr< BasisSet > | bs1_ |
| Center 1 basis set. | |
| shared_ptr< BasisSet > | bs2_ |
| Center 2 basis set. | |
| shared_ptr< BasisSet > | bs3_ |
| Center 3 basis set. | |
| shared_ptr< BasisSet > | bs4_ |
| Center 4 basis set. | |
| std::vector< SphericalTransform > | spherical_transforms_ |
| Provides ability to transform to and from sphericals (d=0, f=1, g=2). | |
| psi::IntegralFactory::IntegralFactory | ( | shared_ptr< BasisSet > | bs1, | |
| shared_ptr< BasisSet > | bs2, | |||
| shared_ptr< BasisSet > | bs3, | |||
| shared_ptr< BasisSet > | bs4 | |||
| ) |
Initialize IntegralFactory object given a GaussianBasisSet for each center.
1.5.6