//! 氦 I 碰撞激发速率（从非平均态到平均态）。 //! //! 重构自 TLUSTY `CHEAVJ` 函数。 //! //! # 功能 //! //! - 计算从氦 I 的非平均 (l,s) 态到平均态的碰撞激发速率 //! - 使用 Storey-Hummer 速率的适当求和 //! - 支持向上跃迁到 n=2, 3, 4 的平均态 // ============================================================================ // 核心计算函数 // ============================================================================ /// 计算碰撞激发速率 CHEAVJ。 /// /// # 参数 /// - `i`: 下能级索引（使用 COLLHE 中定义的顺序） /// - I=1: 1 sing S /// - I=2: 2 trip S /// - I=3: 2 sing S /// - ... /// - `nj`: 上能级的主量子数 (2, 3, 4) /// - `igj`: 上能级的统计权重 /// - `colhe1`: 碰撞速率矩阵 [19][19]（由 collhe 函数计算） /// /// # 返回 /// 碰撞激发速率 pub fn cheavj(i: usize, nj: i32, igj: i32, colhe1: &[[f64; 19]; 19]) -> f64 { // Fortran 索引是 1-based，Rust 是 0-based // colhe1 在 collhe.rs 中使用 0-based 索引 let i_idx = i; // 已经是 0-based match nj { 2 => cheavj_n2(igj, i_idx, colhe1), 3 => cheavj_n3(igj, i_idx, colhe1), 4 => cheavj_n4(igj, i_idx, colhe1), _ => panic!("CHEAVJ: 不支持的主量子数 NJ={}，统计权重 IGJ={}", nj, igj), } } /// 计算 n=2 平均态的碰撞激发速率。 fn cheavj_n2(igj: i32, i: usize, colhe1: &[[f64; 19]; 19]) -> f64 { match igj { // 上能级是平均单重态 4 => colhe1[i][2] + colhe1[i][4], // COLHE1(I,3) + COLHE1(I,5) // 上能级是平均三重态 12 => colhe1[i][1] + colhe1[i][3], // COLHE1(I,2) + COLHE1(I,4) // 上能级是单重态和三重态的平均 16 => colhe1[i][2] + colhe1[i][4] + colhe1[i][1] + colhe1[i][3], _ => panic!("CHEAVJ: NJ=2 时不支持的统计权重 IGJ={}", igj), } } /// 计算 n=3 平均态的碰撞激发速率。 fn cheavj_n3(igj: i32, i: usize, colhe1: &[[f64; 19]; 19]) -> f64 { match igj { // 上能级是平均单重态 9 => colhe1[i][6] + colhe1[i][10] + colhe1[i][9], // COLHE1(I,7) + COLHE1(I,11) + COLHE1(I,10) // 上能级是平均三重态 27 => colhe1[i][5] + colhe1[i][7] + colhe1[i][8], // COLHE1(I,6) + COLHE1(I,8) + COLHE1(I,9) // 上能级是单重态和三重态的平均 36 => colhe1[i][6] + colhe1[i][10] + colhe1[i][9] + colhe1[i][5] + colhe1[i][7] + colhe1[i][8], _ => panic!("CHEAVJ: NJ=3 时不支持的统计权重 IGJ={}", igj), } } /// 计算 n=4 平均态的碰撞激发速率。 fn cheavj_n4(igj: i32, i: usize, colhe1: &[[f64; 19]; 19]) -> f64 { match igj { // 上能级是平均单重态 16 => colhe1[i][12] + colhe1[i][18] + colhe1[i][15] + colhe1[i][17], // COLHE1(I,13) + COLHE1(I,19) + COLHE1(I,16) + COLHE1(I,18) // 上能级是平均三重态 48 => colhe1[i][11] + colhe1[i][13] + colhe1[i][14] + colhe1[i][16], // COLHE1(I,12) + COLHE1(I,14) + COLHE1(I,15) + COLHE1(I,17) // 上能级是单重态和三重态的平均 64 => colhe1[i][12] + colhe1[i][18] + colhe1[i][15] + colhe1[i][17] + colhe1[i][11] + colhe1[i][13] + colhe1[i][14] + colhe1[i][16], _ => panic!("CHEAVJ: NJ=4 时不支持的统计权重 IGJ={}", igj), } } // ============================================================================ // 测试 // ============================================================================ #[cfg(test)] mod tests { use super::*; fn create_test_colhe1() -> [[f64; 19]; 19] { let mut colhe1 = [[0.0; 19]; 19]; // 填充测试数据 for i in 0..19 { for j in 0..19 { colhe1[i][j] = (i + 1) as f64 * 0.1 + (j + 1) as f64 * 0.01; } } colhe1 } #[test] fn test_cheavj_n2_singlet() { let colhe1 = create_test_colhe1(); // I=1 (0-based), NJ=2, IGJ=4 (singlet) let result = cheavj(0, 2, 4, &colhe1); // colhe1[0][2] + colhe1[0][4] = 0.13 + 0.15 = 0.28 let expected = colhe1[0][2] + colhe1[0][4]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n2_triplet() { let colhe1 = create_test_colhe1(); // I=1 (0-based), NJ=2, IGJ=12 (triplet) let result = cheavj(0, 2, 12, &colhe1); let expected = colhe1[0][1] + colhe1[0][3]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n2_combined() { let colhe1 = create_test_colhe1(); // I=1 (0-based), NJ=2, IGJ=16 (combined) let result = cheavj(0, 2, 16, &colhe1); let expected = colhe1[0][2] + colhe1[0][4] + colhe1[0][1] + colhe1[0][3]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n3_singlet() { let colhe1 = create_test_colhe1(); let result = cheavj(0, 3, 9, &colhe1); let expected = colhe1[0][6] + colhe1[0][10] + colhe1[0][9]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n3_triplet() { let colhe1 = create_test_colhe1(); let result = cheavj(0, 3, 27, &colhe1); let expected = colhe1[0][5] + colhe1[0][7] + colhe1[0][8]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n4_singlet() { let colhe1 = create_test_colhe1(); let result = cheavj(0, 4, 16, &colhe1); let expected = colhe1[0][12] + colhe1[0][18] + colhe1[0][15] + colhe1[0][17]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n4_triplet() { let colhe1 = create_test_colhe1(); let result = cheavj(0, 4, 48, &colhe1); let expected = colhe1[0][11] + colhe1[0][13] + colhe1[0][14] + colhe1[0][16]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_n4_combined() { let colhe1 = create_test_colhe1(); let result = cheavj(0, 4, 64, &colhe1); let expected = colhe1[0][12] + colhe1[0][18] + colhe1[0][15] + colhe1[0][17] + colhe1[0][11] + colhe1[0][13] + colhe1[0][14] + colhe1[0][16]; assert!((result - expected).abs() < 1e-10); } #[test] fn test_cheavj_different_lower_levels() { let colhe1 = create_test_colhe1(); // 测试不同的下能级 for i in 0..5 { let result = cheavj(i, 2, 4, &colhe1); let expected = colhe1[i][2] + colhe1[i][4]; assert!((result - expected).abs() < 1e-10); } } #[test] #[should_panic(expected = "不支持的主量子数")] fn test_cheavj_invalid_nj() { let colhe1 = create_test_colhe1(); cheavj(0, 5, 4, &colhe1); } #[test] #[should_panic(expected = "不支持的统计权重")] fn test_cheavj_invalid_igj() { let colhe1 = create_test_colhe1(); cheavj(0, 2, 999, &colhe1); } }