Struct XtbInterface 

pub struct XtbInterface {
    pub command: String,
}

XTB semi-empirical program interface.

Provides support for XTB calculations using GFN2-xTB method:

• Fast semi-empirical energies and gradients
• XYZ input format
• Parsing from .engrad files

Examples

use omecp::qm_interface::XtbInterface;

// Create interface with XTB
let xtb = XtbInterface::new("xtb".to_string());

Fields

command: String

XTB executable command (e.g., “xtb”, “/path/to/xtb”)

Implementations

impl XtbInterface

pub fn new(command: String) -> Self

Creates a new XTB interface.

Arguments

• command - XTB executable command (e.g., “xtb”, “/path/to/xtb”)

Examples

use omecp::qm_interface::XtbInterface;

let xtb = XtbInterface::new("xtb".to_string());

Trait Implementations

impl QMInterface for XtbInterface

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.