Forces¶
- class Forces(configuration)¶
Class for calculating the forces on the atomic configuration.
- Parameters:
configuration (
MoleculeConfiguration|BulkConfiguration|DeviceConfiguration|SurfaceConfiguration) – Configuration with a calculator that supports forces calculations.
- evaluate()¶
- Returns:
The atomic forces. The shape of the force matrix is (number_of_atoms, 3).
- Return type:
PhysicalQuantity with the unit
eV / Angstrom
- metatext()¶
- Returns:
The metatext of the object or None if no metatext is present.
- Return type:
str | None
- nlprint(stream=None)¶
Print a string containing an ASCII table useful for plotting the AnalysisSpin object.
- Parameters:
stream (python stream) – The stream the table should be written to. Default:
NLPrintLogger()
- setMetatext(metatext)¶
Set a given metatext string on the object.
- Parameters:
metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.
- uniqueString()¶
Return a unique string representing the state of the object.
Usage Examples¶
Calculate and print the forces on a water molecule:
# Define elements
elements = [Oxygen, Hydrogen, Hydrogen]
# Define coordinates
cartesian_coordinates = [[ 0.0, -1.70000000e-05, 1.20198000e-01],
[ 0.0, 7.59572000e-01, -4.86714000e-01],
[ 0.0, -7.59606000e-01, -4.86721000e-01]]*Angstrom
# Set up configuration
molecule_configuration = MoleculeConfiguration(
elements=elements,
cartesian_coordinates=cartesian_coordinates
)
# define a a calculator
molecule_configuration.setCalculator(LCAOCalculator())
# calculate and print the forces
forces = Forces(molecule_configuration)
forces.nlprint()