Provide tools to calculate molecular orbitals, electron densities and other derived data stored in a GaussianSet result.
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#include <avogadro/core/slatersettools.h>
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| SlaterSetTools (Molecule *mol=nullptr) |
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double | calculateMolecularOrbital (const Vector3 &position, int molecularOrbitalNumber) const |
| Calculate the value of the specified molecular orbital at the position specified.
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double | calculateElectronDensity (const Vector3 &position) const |
| Calculate the value of the electron density at the position specified.
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double | calculateSpinDensity (const Vector3 &position) const |
| Calculate the value of the electron spin density at the position specified.
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bool | isValid () const |
| Check that the basis set is valid and can be used.
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◆ calculateMolecularOrbital()
double calculateMolecularOrbital |
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const Vector3 & |
position, |
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int |
molecularOrbitalNumber |
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- Parameters
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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()
double calculateElectronDensity |
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const Vector3 & |
position | ) |
const |
- Parameters
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position | The position in space to calculate the value. |
- Returns
- The value of the electron density at the position specified.
◆ calculateSpinDensity()
double calculateSpinDensity |
( |
const Vector3 & |
position | ) |
const |
- Parameters
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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: