Function build_bagel_header 

pub fn build_bagel_header(
    config: &Config,
    charge: i32,
    mult: usize,
    state: usize,
) -> String

Builds a BAGEL input file header string.

BAGEL uses JSON format and requires a model file. This function creates the basic structure that will be filled with geometry and other parameters.

Arguments

• config - The global configuration for the MECP calculation
• charge - Molecular charge for the current state
• mult - Spin multiplicity for the current state
• state - Electronic state index for multireference calculations

Returns

Returns a String containing the formatted BAGEL input header.