#include <GMullikenDomain.hpp>
Inheritance diagram for GQCP::GMullikenDomain< _Scalar >:
Collaboration diagram for GQCP::GMullikenDomain< _Scalar >:
Public Types | |
| using | Scalar = _Scalar |
Public Member Functions | |
| SquareMatrix< Scalar > | partitionMatrix (const GTransformation< Scalar > &C) const |
| GTransformation< Scalar > | projectionMatrix (const GTransformation< Scalar > &C) const |
Detailed Description
template<typename _Scalar>
class GQCP::GMullikenDomain< _Scalar >
class GQCP::GMullikenDomain< _Scalar >
A Mulliken partitioned domain as a collection of atomic orbitals. The sites {i} that are present in the domain are represented by a set bit at the corresponding indices i.
Member Typedef Documentation
◆ Scalar
template<typename _Scalar >
| using GQCP::GMullikenDomain< _Scalar >::Scalar = _Scalar |
Member Function Documentation
◆ partitionMatrix()
template<typename _Scalar >
|
inline |
MARK: domain and projecting
- Parameters
-
C The transformation that relates the atomic spinors to the set of current generalized spinors.
- Returns
- The partition matrix 'P_A' related to this Mulliken domain.
◆ projectionMatrix()
template<typename _Scalar >
|
inline |
- Parameters
-
C The transformation that relates the atomic spinors to the set of current generalized spinors.
- Returns
- The Mulliken projection, defined as C^{-1} P_A C, where C is the transformation matrix and P_A is the partition matrix.
- Note
- We are aware that this formula is duplicate code (see
RMullikenDomain), but it isn't worth (yet) to refactor this common functionality into a base class.
The documentation for this class was generated from the following file:
- /__w/GQCP/GQCP/gqcp/include/Domain/MullikenDomain/GMullikenDomain.hpp
