DimerConfiguration¶
- class DimerConfiguration(configuration, displacement=None, dimer_separation=None, eigenmode=None)¶
Object that stores the dimer configuration consisting of the central image and the displaced images.
- Parameters:
configuration (MoleculeConfiguration | BulkConfiguration) – The original configuration.
displacement (PhysicalQuantity of type position) – A vector used to displace the original configuration. The displacement should be an estimate for the uphill mode leading to the closest minimum on the potential energy surface to the saddle point. Can also be random when exploring the potential energy surface.
dimer_separation (PhysicalQuantity of type length) – The distance separating the displaced dimer images from the central image. Default: 1e-4 Angstrom
eigenmode (numpy array of shape (n, 3)) – The eigenmode to use for the initial search direction. If not supplied, the displacement vector is used.
- calculator()¶
- Returns:
The calculator attached to the central configuration.
- Return type:
- centralEnergy()¶
- Returns:
The energy of the central configuration.
- Return type:
PhysicalQuantity with energy units
- centralForces()¶
- Returns:
The forces of the central configuration.
- Return type:
PhysicalQuantity with force units
- configuration()¶
- Returns:
The central configuration.
- Return type:
BulkConfiguration|Molecule
- dimerForces()¶
- Returns:
The forces of the displaced dimer images.
- Return type:
List of length 2 of PhysicalQuantity with force units
- setCalculator(calculator)¶
Attach a calculator to the
DimerConfiguration.- Parameters:
calculator (Calculator | None) – The calculator that should be attached to the configuration.