Provide tools to calculate molecular orbitals, electron densities and other derived data stored in a GaussianSet result.
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#include <avogadro/core/gaussiansettools.h>
◆ setElectronType()
- Parameters
-
type | The electron type - Alpha, Beta, or Paired (default). |
◆ calculateMolecularOrbital() [1/2]
bool calculateMolecularOrbital |
( |
Cube & |
cube, |
|
|
int |
molecularOrbitalNumber |
|
) |
| const |
- Parameters
-
cube | The cube to be populated with values. |
molecularOrbitalNumber | The molecular orbital number. |
- Returns
- True on success, false on failure.
◆ calculateMolecularOrbital() [2/2]
double calculateMolecularOrbital |
( |
const Vector3 & |
position, |
|
|
int |
molecularOrbitalNumber |
|
) |
| const |
- Parameters
-
position | The position in space to calculate the value. |
molecularOrbitalNumber | The molecular orbital number. |
- Returns
- The value of the molecular orbital at the position specified.
◆ calculateElectronDensity() [1/2]
bool calculateElectronDensity |
( |
Cube & |
cube | ) |
const |
- Parameters
-
cube | The cube to be populated with values. |
- Returns
- True on success, false on failure.
◆ calculateElectronDensity() [2/2]
double calculateElectronDensity |
( |
const Vector3 & |
position | ) |
const |
- Parameters
-
position | The position in space to calculate the value. |
- Returns
- The value of the electron density at the position specified.
◆ calculateSpinDensity() [1/2]
bool calculateSpinDensity |
( |
Cube & |
cube | ) |
const |
- Parameters
-
cube | The cube to be populated with values. |
- Returns
- True on success, false on failure.
◆ calculateSpinDensity() [2/2]
double calculateSpinDensity |
( |
const Vector3 & |
position | ) |
const |
- Parameters
-
position | The position in space to calculate the value. |
- Returns
- The value of the spin density at the position specified.
◆ isValid()
- Returns
- True if valid, false otherwise.
The documentation for this class was generated from the following file: