Zero¶

Description¶

The zero_compute_force operator defines a pair interaction with zero energy and zero force:

It has no parameter. It is used to declare a cutoff for a pair of species without any interaction, for instance to make sure the neighbor lists are built up to a given distance, or as a placeholder in a multi-species setup.

YAML syntax¶

zero_compute_force:
  rcut: VALUE UNITS
  parameters: {}

• VALUE = Physical value of the intended parameter.
• UNITS = Units of the provided value that will be passed to the conversion helper for internal units conversion.

Usage examples¶

# Default variant
zero_compute_force:
  rcut: 7.0 ang
  parameters: {}

# Symetric variant
zero_compute_force_symetric:
  rcut: 7.0 ang
  parameters: {}

compute_force_pair_multimat:
  potentials:
    - { type_a: Si , type_b: Si , potential: zero , rcut: 8.47 ang , parameters: {} }
    - { type_a: Si , type_b: O  , potential: zero , rcut: 5.00 ang , parameters: {} }