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mpqc::lcao::gaussian::Basis::Factory Class Reference
Documentation
Factory is a ctor helper.
Public Member Functions | |
| Factory ()=delete | |
| Factory (Factory const &b)=default | |
| Factory (Factory &&b)=default | |
| Factory & operator= (Factory const &b)=default | |
| Factory & operator= (Factory &&b)=default | |
| Factory (const KeyVal &kv) | |
| KeyVal constructor for Basis::Factory. More... | |
| Factory (std::string const &default_name) | |
| This ctor creates a Factory that will use default_name for all atoms. More... | |
| std::vector< ShellVec > get_cluster_shells (Molecule const &) const | |
| Constructs a vector of ShellVecs. More... | |
| ShellVec get_flat_shells (Molecule const &) const | |
| returns a single vector of all shells in the molecule More... | |
| const std::string & name () const | |
Constructor & Destructor Documentation
◆ Factory() [1/5]
|
delete |
◆ Factory() [2/5]
|
default |
◆ Factory() [3/5]
|
default |
◆ Factory() [4/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory | ( | const KeyVal & | kv | ) |
KeyVal constructor for Basis::Factory.
- Parameters
-
kv the KeyVal object will be queried for the following keywords: Keyword Type Default Description namestring none The basis set name. See Libint2's basis set library for the available basis sets. cartbool see description if set to falsewill make all basis functions to be solid harmonics; if set totruewill make all basis functions to be Cartesian; if not provided will use the libint defaults for the given basis set
◆ Factory() [5/5]
| mpqc::lcao::gaussian::Basis::Factory::Factory | ( | std::string const & | default_name | ) |
This ctor creates a Factory that will use default_name for all atoms.
Member Function Documentation
◆ get_cluster_shells()
| std::vector< ShellVec > mpqc::lcao::gaussian::Basis::Factory::get_cluster_shells | ( | Molecule const & | mol | ) | const |
Constructs a vector of ShellVecs.
Each ShellVec represents the shells for a cluster.
◆ get_flat_shells()
returns a single vector of all shells in the molecule
◆ name()
|
inline |
- Returns
- the basis set name
◆ operator=() [1/2]
◆ operator=() [2/2]
The documentation for this class was generated from the following files:
