BasisSet contains basis set data.
More...
#include <avogadro/core/basisset.h>
|
enum | ElectronType {
Paired
,
Alpha
,
Beta
} |
| The ElectronType enum describes the type of electrons being set or retrieved. If Paired, then Alpha and Beta cannot be set, if Alpha or Beta then both must be set.
|
|
- Author
- Marcus D. Hanwell
This is the base class for basis sets, and has two derived classes - GaussianSet and SlaterSet. It must be populated with data, with other classes capable of performing calculations on the data or writing it out.
◆ BasisSet()
◆ ~BasisSet()
◆ clone()
◆ setElectronCount()
void setElectronCount |
( |
unsigned int |
n, |
|
|
ElectronType |
type = Paired |
|
) |
| |
|
virtual |
Set the number of electrons in the BasisSet.
- Parameters
-
n | The number of electrons in the BasisSet. |
type | The type of the electrons (Alpha, Beta, or Paired). |
◆ electronCount()
unsigned int electronCount |
( |
ElectronType |
type = Paired | ) |
const |
- Parameters
-
type | The type of the electrons (Alpha, Beta, or Paired). |
- Returns
- The number of electrons in the molecule.
◆ setMolecule()
void setMolecule |
( |
Molecule * |
molecule_ | ) |
|
Set the molecule for the basis set.
◆ molecule()
Get the molecule this basis set belongs to.
◆ setName()
void setName |
( |
const std::string & |
name | ) |
|
Set the name of the basis set.
◆ name()
std::string name |
( |
| ) |
const |
Get the name of the basis set.
◆ setTheoryName()
void setTheoryName |
( |
const std::string & |
name | ) |
|
Set the name of the basis set.
◆ theoryName()
std::string theoryName |
( |
| ) |
const |
Get the name of the basis set.
◆ molecularOrbitalCount()
virtual unsigned int molecularOrbitalCount |
( |
ElectronType |
type = Paired | ) |
|
|
pure virtual |
◆ homo() [1/2]
bool homo |
( |
unsigned int |
n | ) |
|
Check if the given MO number is the HOMO or not.
- Parameters
-
- Returns
- True if the given MO number is the HOMO.
◆ homo() [2/2]
unsigned int homo |
( |
| ) |
const |
- Returns
- The molecular orbital number corresponding to the HOMO orbital.
◆ lumo() [1/2]
bool lumo |
( |
unsigned int |
n | ) |
|
Check if the given MO number is the LUMO or not.
- Parameters
-
- Returns
- True if the given MO number is the LUMO.
◆ lumo() [2/2]
unsigned int lumo |
( |
| ) |
const |
- Returns
- The molecular orbital number corresponding to the LUMO orbital.
◆ isValid()
- Returns
- True of the basis set is valid, false otherwise. Default is true, if false then the basis set is likely unusable.
Implemented in GaussianSet, and SlaterSet.
◆ m_electrons
unsigned int m_electrons[2] |
|
protected |
Total number of electrons, 0 is alpha electrons and 1 is beta electrons. For closed shell calculations alpha is doubly occupied and there are no beta electrons.
◆ m_molecule
The Molecule holds the atoms (and possibly bonds) read in from the output file. Most basis sets have orbitals around these atoms, but this is not necessarily the case.
◆ m_name
The name of the basis set, this is usually a string identifier referencing a standard basis set when only one is used.
◆ m_theoryName
The name of the theory used for the calculation.
The documentation for this class was generated from the following file: