Struct BagelInterface 

pub struct BagelInterface {
    pub command: String,
    pub model_template: String,
}

BAGEL quantum chemistry program interface.

Provides support for BAGEL calculations including:

• CASSCF and MRCI methods
• JSON-based input files
• Parsing energies and forces from BAGEL output

Examples

use omecp::qm_interface::BagelInterface;

// Create interface with BAGEL
let bagel = BagelInterface::new(
    "bagel".to_string(),
    "{\"job\":{\"method\":\"caspt2\"}}".to_string(),
);

Fields

command: String

BAGEL executable command (e.g., “bagel”, “/path/to/bagel”)

model_template: String

JSON template for BAGEL input (geometry placeholder will be replaced)

Implementations

impl BagelInterface

pub fn new(command: String, model_template: String) -> Self

Creates a new BAGEL interface.

Arguments

• command - BAGEL executable command (e.g., “bagel”, “/path/to/bagel”)
• model_template - JSON string for BAGEL input, with “geometry” placeholder

Examples

use omecp::qm_interface::BagelInterface;

let bagel = BagelInterface::new(
    "bagel".to_string(),
    "{\"job\":{\"method\":\"caspt2\"}}".to_string(),
);

Trait Implementations

impl QMInterface for BagelInterface

fn write_input( &self, geom: &Geometry, _header: &str, _tail: &str, path: &Path, ) -> Result<(), QMError>

Writes a calculation input file for the quantum chemistry program.

fn run_calculation(&self, input_path: &Path) -> Result<(), QMError>

Executes the quantum chemistry calculation.

fn read_output( &self, output_path: &Path, _original_geometry: &Geometry, state: usize, ) -> Result<State, QMError>

Parses the calculation output file to extract results.