Function build_xtb_header 

pub fn build_xtb_header(
    _config: &Config,
    charge: i32,
    mult: usize,
    _tail: &str,
) -> String

Builds an XTB input file header string.

XTB uses a simple format with just charge and multiplicity information. The method is typically specified via command line arguments.

Arguments

• config - The global configuration for the MECP calculation
• charge - Molecular charge for the current state
• mult - Spin multiplicity for the current state
• _tail - Additional keywords (unused for XTB)

Returns

Returns a String containing the formatted XTB input header.