Module velvet::prelude[−][src]

Modules

pair	Potentials which operate on pairs of atoms.

Berendsen	Berendsen weak coupling thermostat.
Boltzmann	Maxwell Boltzmann style velocity distribution.
Cell	Matrix representation of a 3D bounding box.
Configuration	High-level configuration options.
ConfigurationBuilder	Constructor for the `Configuration` type.
Forces	Force acting on each atom in the system.
Harmonic	Harmonic style pair potential.
KineticEnergy	Kinetic energy of the whole system
LennardJones	Lennard-Jones style pair potential.
Mie	Mie style pair potential.
MolecularDynamics
Morse	Morse style pair potential.
NoseHoover	Nose-Hoover style thermostat.
NullThermostat	Placeholder thermostat algorithm which applies no temperature controls.
PairDescriptor
PairMeta	Metadata to define a unique pair type
PotentialEnergy	Potential energy of the whole system.
Potentials	Container type to hold instances of each potential in the system.
PotentialsBuilder	Constructor for the `Potentials` type.
Simulation
System	Collection of atomic properties and bonding information.
SystemBuilder	Constructor for the `System` type.
Temperature	Instantaneous temperature of the system.
TotalEnergy	Total energy of the system.
VelocityVerlet	Velocity Verlet integration algorithm.

Every element on the periodic table.

Integrator	A numerical integration algorithm.
IntrinsicProperty	Calculates a system-wide property without using the applied potentials.
Output
PairPotential	Shared behavior for pair potentials.
Potential	Base trait for all potentials.
Propagator
Property	Calculates a system-wide property.
Thermostat	An algorithm used to control simulation temperature.
VelocityDistribution	Shared behavior for algorithms that can initialize a velocity distribution.

Returns a System object initialized from POSCAR formatted data.