OneBodyInt is an abstract base class for objects that compute integrals between two basis functions. More...
#include <chemistry/qc/basis/obint.h>
Public Member Functions | |
| int | nbasis () const |
| Returns the number of basis functions on center one. | |
| int | nbasis1 () const |
| Returns the number of basis functions on the center one. | |
| int | nbasis2 () const |
| Returns the number of basis functions on the center two. | |
| int | nshell () const |
| Return the number of shells on center one. | |
| int | nshell1 () const |
| Return the number of shells on the center one. | |
| int | nshell2 () const |
| Return the number of shells on the center two. | |
| Ref< GaussianBasisSet > | basis () |
| Return the basis set on center one. | |
| Ref< GaussianBasisSet > | basis1 () |
| Return the basis set on the center one. | |
| Ref< GaussianBasisSet > | basis2 () |
| Return the basis set on the center two. | |
| const double * | buffer () const |
| Returns the buffer where the integrals are placed. | |
| virtual void | compute_shell (int, int)=0 |
| Computes the integrals between basis functions in the given shell pair. | |
| std::pair< const double *, std::array< unsigned long, 2 > > | compute_shell_array (int, int) |
| Computes the integrals between basis functions in the given shell pair. | |
| virtual void | reinitialize () |
| This is called for one body integrals that take data to let them know that the data they reference has changed. | |
| virtual bool | cloneable () |
| Return true if the clone member can be called. | |
| virtual Ref< OneBodyInt > | clone () |
| Returns a clone of this. | |
| Integral * | integral () const |
Protected Member Functions | |
| OneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0) | |
Protected Attributes | |
| Integral * | integral_ |
| Ref< GaussianBasisSet > | bs1_ |
| Ref< GaussianBasisSet > | bs2_ |
| double * | buffer_ |
Detailed Description
OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
Member Function Documentation
| virtual Ref<OneBodyInt> sc::OneBodyInt::clone | ( | ) | [virtual] |
Returns a clone of this.
The default implementation throws an exception.
Reimplemented in sc::OneBodyIntCCA, sc::OneBodyIntCints, sc::OneBodyIntLibint2, and sc::OneBodyIntV3.
| virtual bool sc::OneBodyInt::cloneable | ( | ) | [virtual] |
Return true if the clone member can be called.
The default implementation returns false.
Reimplemented in sc::OneBodyIntCCA, sc::OneBodyIntCints, sc::OneBodyIntLibint2, and sc::OneBodyIntV3.
| virtual void sc::OneBodyInt::compute_shell | ( | int | , |
| int | |||
| ) | [pure virtual] |
Computes the integrals between basis functions in the given shell pair.
Implemented in sc::DipoleIntV3, sc::EfieldDotVectorIntV3, sc::OneBodyIntCCA, sc::PointChargeIntV3, sc::OneBodyIntCints, sc::OneBodyIntLibint2, and sc::OneBodyIntV3.
| std::pair<const double *, std::array<unsigned long, 2> > sc::OneBodyInt::compute_shell_array | ( | int | , |
| int | |||
| ) |
Computes the integrals between basis functions in the given shell pair.
This is used in the python interface where the return type is automatically converted to a numpy array.
| virtual void sc::OneBodyInt::reinitialize | ( | ) | [virtual] |
This is called for one body integrals that take data to let them know that the data they reference has changed.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/obint.h