#include <obint.h>
Inheritance diagram for OneBodyDerivInt
Public Methods | |
| OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b) | |
| OneBodyDerivInt (Integral *, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2) | |
| virtual | ~OneBodyDerivInt () |
| int | nbasis () const |
| Return the number of basis functions on center one. | |
| int | nshell () const |
| Return the number of shells on center one. | |
| Ref<GaussianBasisSet> | basis () |
| Return the basis set on center one. | |
| const double* | buffer () const |
| The computed shell integrals will be put in the buffer returned by this member. | |
| int | nbasis1 () const |
| int | nbasis2 () const |
| int | nshell1 () const |
| int | nshell2 () const |
| Ref<GaussianBasisSet> | basis1 () |
| Ref<GaussianBasisSet> | basis2 () |
| virtual void | compute_shell (int ish, int jsh, DerivCenters &)=0 |
| virtual void | compute_shell (int ish, int jsh, int center)=0 |
Protected Attributes | |
| Integral* | integral_ |
| Ref<GaussianBasisSet> | bs1 |
| Ref<GaussianBasisSet> | bs2 |
| double* | buffer_ |