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pub mod vsap;
pub mod c2s;
mod cartesian_gto;
use std::collections::HashMap;
pub use crate::constants::vsap::*;
pub use crate::constants::c2s::*;
pub use crate::constants::cartesian_gto::*;
pub const SPECIES_NAME: [&str; 72] = ["H", "He",
"Li","Be","B", "C",
"N", "O", "F", "Ne",
"Na","Mg","Al","Si",
"P", "S", "Cl","Ar",
"K", "Ca","Ga","Ge",
"As","Se","Br","Kr",
"Sc","Ti","V", "Cr","Mn",
"Fe","Co","Ni","Cu","Zn",
"Rb","Sr","In","Sn",
"Sb","Te","I", "Xe",
"Y", "Zr","Nb","Mo","Tc",
"Ru","Rh","Pd","Ag","Cd",
"Cs","Ba","Tl","Pb",
"Bi","Po","At","Rn",
"La","Hf","Ta","W", "Re",
"Os","Ir","Pt","Au","Hg"
];
pub const MASS_CHARGE: [(f64,f64);72] = [(1.00794,1.0), (4.002602,2.0),
(6.9410, 3.0), (9.0122, 4.0), (10.8110, 5.0), (12.0107, 6.0),
(14.0067, 7.0), (15.9994, 8.0), (18.9984, 9.0), (20.1797,10.0),
(22.9897,11.0), (24.3050,12.0), (26.9815,13.0), (28.0855,14.0),
(30.9738,15.0), (32.0650,16.0), (35.4530,17.0), (39.9480,18.0),
(39.0983,19.0), (40.0780,20.0), (69.7230,31.0), (72.6400,32.0),
(74.9216,33.0), (78.9600,34.0), (79.9040,35.0), (83.7980,36.0),
(44.9559,22.0), (47.8670,23.0), (50.9415,24.0), (51.9961,25.0), (54.9380,25.0),
(55.8450,26.0), (58.9332,27.0), (58.6934,28.0), (63.5460,29.0), (65.3800,30.0),
(85.4678,37.0), (87.6200,38.0),(114.8180,49.0),(118.7100,50.0),
(121.7600,51.0),(127.6000,52.0),(126.9045,53.0),(131.2930,54.0),
(88.9058,39.0), (91.2240,40.0), (92.9064,41.0), (95.9600,42.0), (98.0000,43.0),
(101.0700,44.0),(102.9055,45.0),(106.4200,46.0),(107.8682,47.0),(112.4110,48.0),
(132.9054,55.0),(137.3270,56.0),(204.3833,81.0),(207.2000,82.0),
(208.9804,83.0),(209.0000,84.0),(210.0000,85.0),(222.0000,86.0),
(138.9055,57.0),(178.4900,72.0),(180.9479,73.0),(183.8400,74.0),(186.2070,75.0),
(190.2300,76.0),(192.2170,77.0),(195.0840,78.0),(196.9666,79.0),(200.5900,80.0)
];
pub const ELEM1ST: [&str;2] = ["H", "He"];
pub const ELEM2ND: [&str;8] = ["Li","Be","B", "C", "N", "O", "F", "Ne"];
pub const ELEM3RD: [&str;8] = ["Na","Mg","Al","Si","P", "S", "Cl","Ar"];
pub const ELEM4TH: [&str;18] = ["K", "Ca","Ga","Ge","As","Se","Br","Kr",
"Sc","Ti","V", "Cr","Mn","Fe","Co","Ni","Cu","Zn"];
pub const ELEM5TH: [&str;18] = ["Rb","Sr","In","Sn","Sb","Te","I", "Xe",
"Y", "Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd"];
pub const ELEM6TH: [&str;18] = ["Cs","Ba","Tl","Pb","Bi","Po","At","Rn",
"La","Hf","Ta","W", "Re","Os","Ir","Pt","Au","Hg"];
pub const ELEMTMS: [&str;30] = ["Sc","Ti","V", "Cr","Mn","Fe","Co","Ni","Cu","Zn",
"Y", "Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd",
"La","Hf","Ta","W", "Re","Os","Ir","Pt","Au","Hg"];
lazy_static!{
pub static ref SPECIES_INFO: HashMap<&'static str, &'static (f64,f64)> = {
let mut m = HashMap::new();
SPECIES_NAME.iter().zip(MASS_CHARGE.iter()).for_each(|(name,info)| {
m.insert(*name,info);
});
m
};
}
pub const CM: f64 = 8065.541;
pub const ANG:f64 = 0.5291772083;
pub const EV: f64 = 27.2113845;
pub const FQ: f64 = 1822.888;
pub const E: f64 = std::f64::consts::E;
pub const PI: f64 = std::f64::consts::PI;
pub const E5: f64 = 1.0e5;
pub const E6: f64 = 1.0e6;
pub const E7: f64 = 1.0e7;
pub const E8: f64 = 1.0e8;
pub const E9: f64 = 1.0e9;
pub struct DMatrix<const L: usize> {
size:[usize;2],
indicing:[usize;2],
data: [f64; L]
}
pub const ATOM_CONFIGURATION: [[usize; 4]; 119] = [
[ 0, 0, 0, 0], [ 1, 0, 0, 0], [ 2, 0, 0, 0], [ 3, 0, 0, 0], [ 4, 0, 0, 0], [ 4, 1, 0, 0], [ 4, 2, 0, 0], [ 4, 3, 0, 0], [ 4, 4, 0, 0], [ 4, 5, 0, 0], [ 4, 6, 0, 0], [ 5, 6, 0, 0], [ 6, 6, 0, 0], [ 6, 7, 0, 0], [ 6, 8, 0, 0], [ 6, 9, 0, 0], [ 6,10, 0, 0], [ 6,11, 0, 0], [ 6,12, 0, 0], [ 7,12, 0, 0], [ 8,12, 0, 0], [ 8,12, 1, 0], [ 8,12, 2, 0], [ 8,12, 3, 0], [ 7,12, 5, 0], [ 8,12, 5, 0], [ 8,12, 6, 0], [ 8,12, 7, 0], [ 8,12, 8, 0], [ 7,12,10, 0], [ 8,12,10, 0], [ 8,13,10, 0], [ 8,14,10, 0], [ 8,15,10, 0], [ 8,16,10, 0], [ 8,17,10, 0], [ 8,18,10, 0], [ 9,18,10, 0], [10,18,10, 0], [10,18,11, 0], [10,18,12, 0], [ 9,18,14, 0], [ 9,18,15, 0], [10,18,15, 0], [ 9,18,17, 0], [ 9,18,18, 0], [ 8,18,20, 0], [ 9,18,20, 0], [10,18,20, 0], [10,19,20, 0], [10,20,20, 0], [10,21,20, 0], [10,22,20, 0], [10,23,20, 0], [10,24,20, 0], [11,24,20, 0], [12,24,20, 0], [12,24,21, 0], [12,24,21, 1], [12,24,20, 3], [12,24,20, 4], [12,24,20, 5], [12,24,20, 6], [12,24,20, 7], [12,24,21, 7], [12,24,21, 8], [12,24,20,10], [12,24,20,11], [12,24,20,12], [12,24,20,13], [12,24,20,14], [12,24,21,14], [12,24,22,14], [12,24,23,14], [12,24,24,14], [12,24,25,14], [12,24,26,14], [12,24,27,14], [11,24,29,14], [11,24,30,14], [12,24,30,14], [12,25,30,14], [12,26,30,14], [12,27,30,14], [12,28,30,14], [12,29,30,14], [12,30,30,14], [13,30,30,14], [14,30,30,14], [14,30,31,14], [14,30,32,14], [14,30,31,16], [14,30,31,17], [14,30,31,18], [14,30,30,20], [14,30,30,21], [14,30,31,21], [14,30,31,22], [14,30,30,24], [14,30,30,25], [14,30,30,26], [14,30,30,27], [14,30,30,28], [14,30,31,28], [14,30,32,28], [14,30,33,28], [14,30,34,28], [14,30,35,28], [14,30,36,28], [14,30,37,28], [14,30,38,28], [14,30,39,28], [14,30,40,28], [14,31,40,28], [14,32,40,28], [14,33,40,28], [14,34,40,28], [14,35,40,28], [14,36,40,28], ];