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use reqwest::header::{HeaderMap, HeaderValue, USER_AGENT};
use serde::Deserialize;
use std::{collections::HashMap, f64::MAX};
#[derive(Deserialize, Debug)]
struct Basis {
elements: HashMap<String, ElementInfo>,
}
#[derive(Deserialize, Debug)]
struct ElementInfo {
electron_shells: Vec<Shell>,
}
#[derive(Deserialize, Debug)]
struct Shell {
angular_momentum: Vec<usize>,
exponents: Vec<String>,
}
pub fn ang_min_and_max(basis_set: &str, element: usize) -> (HashMap<usize, f64>, f64) {
let mut headers = HeaderMap::new();
headers.insert(USER_AGENT, HeaderValue::from_static("reqwest"));
let url = format!(
"http://basissetexchange.org/api/basis/{}/format/json?elements={}",
basis_set, element,
);
let resp = reqwest::blocking::Client::new()
.get(&url)
.headers(headers)
.send()
.unwrap()
.json::<Basis>()
.unwrap();
let element = resp.elements.get(&element.to_string()).unwrap();
let mut alpha_max = -std::f64::MAX;
let mut alpha_min = HashMap::new();
for shell in &element.electron_shells {
let angular_momentum = shell.angular_momentum[0];
for exponent_string in &shell.exponents {
let exponent: f64 = exponent_string.parse().unwrap();
alpha_max = alpha_max.max(exponent);
let s = alpha_min.entry(angular_momentum).or_insert(std::f64::MAX);
if &exponent < s {
*s = exponent;
}
}
}
(alpha_min, alpha_max)
}