Enum Command 

pub enum Command {
    InitForceEnv {
        input: String,
        output: String,
    },
    InitForceEnvWithGeometry {

        input: Cp2kInputSpec,
        output: String,
        symbols: Vec<String>,
        positions_angstrom: Vec<f64>,
        cell_angstrom: Vec<f64>,
        periodic: String,
        project_label: Option<String>,
        print_level: Option<String>,
        run_type: Option<String>,
        charge: Option<i32>,
        multiplicity: Option<i32>,
        walltime: Option<String>,
        seed: Option<Vec<i32>>,
        echo_input: Option<bool>,
        uks: Option<bool>,
        roks: Option<bool>,
        wfn_restart_file: Option<String>,
        kpoint_config: Option<KPointConfig>,
        dos_config: Option<DosConfig>,
    
},
    CalcEnergyForce,
    CalcEnergy,
    GetNatom,
    GetNparticle,
    GetPositions,
    GetForces,
    GetPotentialEnergy,
    GetCell,
    GetQmmmCell,
    SetPositions {
        data: Vec<f64>,
    },
    SetVelocities {
        data: Vec<f64>,
    },
    SetCell {
        data: Vec<f64>,
    },
    GetMoCount,
    Shutdown,
    GetVersion,
}

A command sent from the Python frontend to the worker.

Variants

InitForceEnv

Initialize a new force environment.

This is the legacy entry point that takes a path to a .inp file. Prefer [InitForceEnvWithGeometry], which supports geometry injection.

Fields

input: String

output: String

InitForceEnvWithGeometry

Initialise a new force environment and supply the starting geometry.

The worker constructs a temporary input by taking the input specified by input_spec and injecting &CELL and &COORD sections into &SUBSYS before passing the (temporary) file to CP2K.

For input_spec = FromFile, the file is read and patched. For input_spec = Generated, the settings are rendered and then patched (patching is still used to guarantee geometry correctness).

Fields

input_spec Input source (file or generated settings). output Path for CP2K output. symbols Element symbol for each atom, e.g. ["W", "Al", "O"]. positions_angstrom Flat interleaved array [x0,y0,z0, x1,y1,z1, …] in Å. cell_angstrom 9-element row-major cell matrix in Å. cell_angstrom[i*3 + j] = j-th component of i-th lattice vector. periodic Periodicity string passed to CP2K’s PERIODIC keyword. Use "XYZ" for fully periodic systems (the common case), "NONE" for isolated molecules. Any valid CP2K PERIODIC token is accepted.

Fields

input: Cp2kInputSpec

output: String

symbols: Vec<String>

positions_angstrom: Vec<f64>

cell_angstrom: Vec<f64>

periodic: String

project_label: Option<String>

Optional project label for the &GLOBAL block

print_level: Option<String>

Optional print level for the &GLOBAL block

run_type: Option<String>

Optional RUN_TYPE for the &GLOBAL block

charge: Option<i32>

Optional CHARGE for the &DFT block

multiplicity: Option<i32>

Optional MULTIPLICITY for the &DFT block

walltime: Option<String>

Optional WALLTIME for the &GLOBAL block

seed: Option<Vec<i32>>

Optional SEED for the &GLOBAL block

echo_input: Option<bool>

Optional ECHO_INPUT for the &GLOBAL block

uks: Option<bool>

Optional UKS (Unrestricted Kohn-Sham) for the &DFT block

roks: Option<bool>

Optional ROKS (Restricted Open Kohn-Sham) for the &DFT block

wfn_restart_file: Option<String>

Optional WFN_RESTART_FILE_NAME for the &DFT block

kpoint_config: Option<KPointConfig>

Optional k-point configuration for periodic systems

dos_config: Option<DosConfig>

Optional DOS configuration

CalcEnergyForce

Calculate energy and forces for the current geometry.

CalcEnergy

Calculate energy only.

GetNatom

Query the number of atoms.

GetNparticle

Query the number of particles.

GetPositions

Retrieve particle positions as a flat f64 array.

GetForces

Retrieve forces as a flat f64 array.

GetPotentialEnergy

Retrieve the potential energy.

GetCell

Retrieve the 3x3 simulation cell (row-major flat f64).

GetQmmmCell

Retrieve the 3x3 QMMM cell.

SetPositions

Set particle positions.

Fields

data: Vec<f64>

SetVelocities

Set particle velocities.

Fields

data: Vec<f64>

SetCell

Set simulation cell (9 floats, row-major).

Fields

data: Vec<f64>

GetMoCount

Get number of MOs in the active space.

Shutdown

Ask the worker to shut down cleanly.

GetVersion

Get CP2K version string.

Trait Implementations

impl Debug for Command

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Command

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl Serialize for Command

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.