sc::GaussianBasisSetSum Class Reference
GaussianBasisSetSum constructs a sum of 2 basis sets formed by GaussianBasisSet::operator+() as well as various maps from the constituent basis sets to the sum. More...
#include <chemistry/qc/basis/gaussbas.h>
Inheritance diagram for sc::GaussianBasisSetSum:
Public Member Functions | |
| GaussianBasisSetSum (const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2) | |
| GaussianBasisSetSum (StateIn &) | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| const Ref< GaussianBasisSet > & | bs1 () const |
| return bs1 | |
| const Ref< GaussianBasisSet > & | bs2 () const |
| return bs2 | |
| const Ref< GaussianBasisSet > & | bs12 () const |
| return bs1 + bs2 | |
| int | shell_to_basis (int s) const |
| return 1 (shell of the composite basis came from bs1_) or 2 | |
| int | function_to_basis (int f) const |
| return 1 (function of the composite basis came from bs1_) or 2 | |
| int | shell12_to_shell (int s12) const |
| maps the shell in bs12 to its location in bs1/bs2 | |
| int | function12_to_function (int f12) const |
| maps the function in bs12 to its location in bs1/bs2 | |
| int | nfblock () const |
| it is useful to block the basis functions of the composite basis according to which basis, bs1 or bs2, they belonged originally. | |
| int | fblock_to_function (int b) const |
| the first basis function in fblock b. Whether the fblock refers to bs1 or bs2 can be deduced via function_to_basis(). | |
| int | fblock_size (int b) const |
| the number of basis function in fblock b | |
Detailed Description
GaussianBasisSetSum constructs a sum of 2 basis sets formed by GaussianBasisSet::operator+() as well as various maps from the constituent basis sets to the sum.The "sum" basis on atom i includes the basis functions of A centered on i followed by the basis functions of B centered on i. The Molecule object for the two basis sets must be identical.
Member Function Documentation
| void sc::GaussianBasisSetSum::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
| int sc::GaussianBasisSetSum::nfblock | ( | ) | const |
it is useful to block the basis functions of the composite basis according to which basis, bs1 or bs2, they belonged originally.
These blocks will be termed fblocks. This returns the number of such blocks.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/basis/gaussbas.h