BasisSet contains basis set data.
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#include <avogadro/core/basisset.h>
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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.
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- 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 |
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) |
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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_ | ) |
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Set the molecule for the basis set.
◆ molecule()
Get the molecule this basis set belongs to.
◆ molecularOrbitalCount()
virtual unsigned int molecularOrbitalCount |
( |
ElectronType |
type = Paired | ) |
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pure virtual |
◆ homo() [1/2]
bool homo |
( |
unsigned int |
n | ) |
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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 | ) |
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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] |
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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.
The documentation for this class was generated from the following file: