psi::OneBodyInt Class Reference
[libmints: Integral library]
Basis class for all one-electron integrals.
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#include <onebody.h>
Inheritance diagram for psi::OneBodyInt:
Public Member Functions | |
| shared_ptr< BasisSet > | basis () |
| Basis set on center one. | |
| shared_ptr< BasisSet > | basis1 () |
| Basis set on center one. | |
| shared_ptr< BasisSet > | basis2 () |
| Basis set on center two. | |
| const double * | buffer () const |
| Buffer where the integrals are placed. | |
| virtual void | compute_shell (int, int)=0 |
| Compute the integrals between basis function in the given shell pair. | |
| void | compute (shared_ptr< Matrix > result) |
| Computes all integrals and stores them in result. | |
| virtual void | compute (std::vector< shared_ptr< Matrix > > &result) |
| Computes all integrals and stores them in result by default this method throws. | |
| virtual void | compute (std::vector< shared_ptr< SimpleMatrix > > &result) |
| Computes all integrals and stores them in result by default this method throws. | |
| virtual bool | has_deriv1 () |
| Does the method provide first derivatives? | |
| virtual bool | has_deriv2 () |
| Does the method provide second derivatives? | |
| virtual void | compute_deriv1 (std::vector< shared_ptr< Matrix > > &result) |
| Computes the first derivatives and stores them in result. | |
| virtual void | compute_deriv1 (std::vector< shared_ptr< SimpleMatrix > > &result) |
| Computes the first derivatives and stores them in result. | |
| virtual void | compute_deriv2 (std::vector< shared_ptr< SimpleMatrix > > &result) |
| Computes the second derivatives and stores them in result. | |
| virtual void | compute_shell_deriv1 (int, int) |
| Computes the integrals between basis function in the given shell pair. | |
| virtual void | compute_shell_deriv2 (int, int) |
| Computes the integrals between basis function in the given shell pair. | |
| virtual bool | cloneable () |
| Return true if the clone member can be called. By default returns false. | |
| virtual OneBodyInt * | clone () |
| Returns a clone of this object. By default throws an exception. | |
| void | normalize_am (shared_ptr< GaussianShell >, shared_ptr< GaussianShell >, int nchunk=1) |
| Normalize Cartesian functions based on angular momentum. | |
| virtual void | spherical_transform (shared_ptr< GaussianShell >, shared_ptr< GaussianShell >) |
| void | do_transform (shared_ptr< GaussianShell >, shared_ptr< GaussianShell >, int) |
| void | so_transform (shared_ptr< Matrix > result, int, int, int ichunk=0) |
| Accumulates results into a Matrix. | |
| void | so_transform (shared_ptr< SimpleMatrix > result, int, int, int ichunk=0) |
| Accumulates results into a SimpleMatrix. | |
Protected Member Functions | |
| OneBodyInt (std::vector< SphericalTransform > &, shared_ptr< BasisSet > bs1, shared_ptr< BasisSet > bs2, int deriv=0) | |
Protected Attributes | |
| shared_ptr< BasisSet > | bs1_ |
| shared_ptr< BasisSet > | bs2_ |
| std::vector< SphericalTransform > & | spherical_transforms_ |
| double * | buffer_ |
| unsigned int | count_ |
| int | deriv_ |
| int | natom_ |
Detailed Description
Basis class for all one-electron integrals.Member Function Documentation
| void OneBodyInt::spherical_transform | ( | shared_ptr< GaussianShell > | s1, | |
| shared_ptr< GaussianShell > | s2 | |||
| ) | [virtual] |
Transform Cartesian integrals to spherical harmonic ones. Reads from buffer_ and stores results back in buffer_.
Reimplemented in psi::QuadrupoleInt.
The documentation for this class was generated from the following files:
- onebody.h
- onebody.cc
