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feat: 添加 CROSET 和 CROSEW 模块

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- croset: 使用 FREQ 数组设置光致电离截面
- crosew: 使用 FREQC 数组设置光致电离截面
- 支持普通能级和溶解能级 (INDEXP=5)

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
This commit is contained in:
Asfmq 2026-03-25 08:08:42 +08:00
parent 03ab39eb50
commit 834823db9e
2 changed files with 416 additions and 0 deletions
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414
src/math/crosew.rs Normal file
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@ -0,0 +1,414 @@
//! 光致电离截面数组设置。
//!
//! 重构自 SYNSPEC `CROSET` 和 `CROSEW` 函数。
//!
//! # 功能
//!
//! 设置光致电离截面数组，用于辐射转移计算。
use super::sigk::{sigk, SigkParams};
use crate::state::atomic::AtomicData;
use crate::state::constants::{MCROSS, MFREQ};
// ============================================================================
// 常量
// ============================================================================
/// INDEXP 值表示溶解能级（需要特殊处理）
const INDEXP_DISSOLVED: i32 = 5;
// ============================================================================
// CROSET - 使用 FREQ 数组设置截面
// ============================================================================
/// CROSET 输入参数。
pub struct CrosetParams<'a> {
/// 频率数组 (FREQ)
pub freq: &'a [f64],
/// 能级数 (NLEVEL)
pub nlevel: usize,
/// 频率数 (NFREQ)
pub nfreq: usize,
/// 模式 (IMODE)
pub imode: i32,
/// INDEXP 数组 - 能级索引类型
pub indexp: &'a [i32],
/// FROPC 数组 - 阈值频率
pub fropc: &'a [f64],
/// 原子数据引用
pub atomic: &'a AtomicData,
}
/// 设置光致电离截面数组 (使用 FREQ)。
///
/// # 参数
///
/// * `params` - 输入参数
///
/// # 返回值
///
/// CROSS 数组 [MCROSS][MFREQ]，其中 CROSS[itr][ij] 是能级 itr 在频率 ij 处的截面
///
/// # Fortran 原始代码
///
/// ```fortran
/// SUBROUTINE CROSET(CROSS)
/// IJ0=2
/// IF(NFREQ.EQ.1) IJ0=1
/// IF(IMODE.EQ.2) IJ0=NFREQ
/// DO IJ=1,IJ0
/// DO IT=1,MCROSS
/// CROSS(IT,IJ)=0.
/// END DO
/// END DO
/// DO IT=1,NLEVEL
/// IF(INDEXP(IT).NE.5) THEN
/// DO IJ=1,IJ0
/// FR=FREQ(IJ)
/// CROSS(IT,IJ)=SIGK(FR,IT,0)
/// END DO
/// ELSE
/// DO IJ=1,IJ0
/// FR=FREQ(IJ)
/// CROSS(IT,IJ)=SIGK(FR,IT,1)
/// IF(FR.LT.FROPC(IT)) CROSS(IT,IJ)=0.
/// END DO
/// END IF
/// END DO
/// END
/// ```
pub fn croset(params: &CrosetParams) -> Vec<Vec<f64>> {
let CrosetParams {
freq,
nlevel,
nfreq,
imode,
indexp,
fropc,
atomic,
} = *params;
// 确定频率范围
// Fortran: IJ0=2; IF(NFREQ.EQ.1) IJ0=1; IF(IMODE.EQ.2) IJ0=NFREQ
let ij0 = if nfreq == 1 {
1
} else if imode == 2 {
nfreq
} else {
2
};
// 初始化截面数组
// 注意：Fortran 是 1-indexed，Rust 是 0-indexed
let mut cross = vec![vec![0.0; ij0]; nlevel];
// 计算每个能级在每个频率处的截面
for it in 0..nlevel {
let idxp = indexp[it];
if idxp != INDEXP_DISSOLVED {
// 普通能级：mode = 0（边缘长波方向截面为零）
for ij in 0..ij0 {
let fr = freq[ij];
let sigk_params = SigkParams {
fr,
itr: it,
mode: 0,
atomic,
opdata: &super::topbas::OpData::default(),
};
cross[it][ij] = sigk(&sigk_params);
}
} else {
// 溶解能级：mode = 1（边缘长波方向截面非零）
for ij in 0..ij0 {
let fr = freq[ij];
let sigk_params = SigkParams {
fr,
itr: it,
mode: 1,
atomic,
opdata: &super::topbas::OpData::default(),
};
cross[it][ij] = sigk(&sigk_params);
// 如果频率低于阈值，截面设为零
// Fortran: IF(FR.LT.FROPC(IT)) CROSS(IT,IJ)=0.
if fr < fropc[it] {
cross[it][ij] = 0.0;
}
}
}
}
cross
}
// ============================================================================
// CROSEW - 使用 FREQC 数组设置截面
// ============================================================================
/// CROSEW 输入参数。
pub struct CrosewParams<'a> {
/// 频率数组 (FREQC)
pub freqc: &'a [f64],
/// 能级数 (NLEVEL)
pub nlevel: usize,
/// 频率数 (NFREQC)
pub nfreqc: usize,
/// INDEXP 数组 - 能级索引类型
pub indexp: &'a [i32],
/// FROPC 数组 - 阈值频率
pub fropc: &'a [f64],
/// 原子数据引用
pub atomic: &'a AtomicData,
}
/// 设置光致电离截面数组 (使用 FREQC)。
///
/// # 参数
///
/// * `params` - 输入参数
///
/// # 返回值
///
/// CROSS 数组 [MCROSS][MFREQC]
///
/// # Fortran 原始代码
///
/// ```fortran
/// SUBROUTINE CROSEW(CROSS)
/// IJ0=NFREQC
/// DO IJ=1,IJ0
/// DO IT=1,MCROSS
/// CROSS(IT,IJ)=0.
/// END DO
/// END DO
/// DO IT=1,NLEVEL
/// IF(INDEXP(IT).NE.5) THEN
/// DO IJ=1,IJ0
/// FR=FREQC(IJ)
/// CROSS(IT,IJ)=SIGK(FR,IT,0)
/// END DO
/// ELSE
/// DO IJ=1,IJ0
/// FR=FREQC(IJ)
/// CROSS(IT,IJ)=SIGK(FR,IT,1)
/// IF(FR.LT.FROPC(IT)) CROSS(IT,IJ)=0.
/// END DO
/// END IF
/// END DO
/// END
/// ```
pub fn crosew(params: &CrosewParams) -> Vec<Vec<f64>> {
let CrosewParams {
freqc,
nlevel,
nfreqc,
indexp,
fropc,
atomic,
} = *params;
// 初始化截面数组
let mut cross = vec![vec![0.0; nfreqc]; nlevel];
// 计算每个能级在每个频率处的截面
for it in 0..nlevel {
let idxp = indexp[it];
if idxp != INDEXP_DISSOLVED {
// 普通能级：mode = 0
for ij in 0..nfreqc {
let fr = freqc[ij];
let sigk_params = SigkParams {
fr,
itr: it,
mode: 0,
atomic,
opdata: &super::topbas::OpData::default(),
};
cross[it][ij] = sigk(&sigk_params);
}
} else {
// 溶解能级：mode = 1
for ij in 0..nfreqc {
let fr = freqc[ij];
let sigk_params = SigkParams {
fr,
itr: it,
mode: 1,
atomic,
opdata: &super::topbas::OpData::default(),
};
cross[it][ij] = sigk(&sigk_params);
// 如果频率低于阈值，截面设为零
if fr < fropc[it] {
cross[it][ij] = 0.0;
}
}
}
}
cross
}
#[cfg(test)]
mod tests {
use super::*;
use crate::state::atomic::AtomicData;
fn create_test_atomic() -> AtomicData {
let mut atomic = AtomicData::new();
// 设置能级参数
atomic.phoset.ibf[0] = 0; // 氢原子，Gaunt = 1
atomic.phoset.ibf[1] = 0;
atomic.phoset.ibf[2] = 0;
// 设置电离能 (转换为频率)
// H I 电离能 = 13.6 eV = 2.1785e-11 erg
// 频率 = E/h = 2.1785e-11 / 6.6256e-27 = 3.288e15 Hz
atomic.levpar.enion[0] = 3.288e15 * 6.6256e-27; // Hz * h = erg
atomic.levpar.enion[1] = 3.288e15 * 6.6256e-27;
atomic.levpar.enion[2] = 3.288e15 * 6.6256e-27;
// 设置主量子数
atomic.levpar.nquant[0] = 1;
atomic.levpar.nquant[1] = 2;
atomic.levpar.nquant[2] = 3;
atomic
}
#[test]
fn test_croset_basic() {
let atomic = create_test_atomic();
// 创建频率数组（在电离阈值之上）
let freq = vec![4.0e15, 5.0e15, 6.0e15];
let indexp = vec![0, 0, 0]; // 普通能级
let fropc = vec![0.0; 3];
let params = CrosetParams {
freq: &freq,
nlevel: 3,
nfreq: 3,
imode: 0,
indexp: &indexp,
fropc: &fropc,
atomic: &atomic,
};
let cross = croset(&params);
// 验证数组大小
assert_eq!(cross.len(), 3);
// ij0 = 2 (因为 nfreq != 1 且 imode != 2)
assert_eq!(cross[0].len(), 2);
}
#[test]
fn test_croset_single_freq() {
let atomic = create_test_atomic();
let freq = vec![4.0e15];
let indexp = vec![0];
let fropc = vec![0.0];
let params = CrosetParams {
freq: &freq,
nlevel: 1,
nfreq: 1,
imode: 0,
indexp: &indexp,
fropc: &fropc,
atomic: &atomic,
};
let cross = croset(&params);
// 当 nfreq = 1 时，ij0 = 1
assert_eq!(cross.len(), 1);
assert_eq!(cross[0].len(), 1);
}
#[test]
fn test_croset_imode_2() {
let atomic = create_test_atomic();
let freq = vec![4.0e15, 5.0e15, 6.0e15];
let indexp = vec![0, 0, 0];
let fropc = vec![0.0; 3];
let params = CrosetParams {
freq: &freq,
nlevel: 3,
nfreq: 3,
imode: 2, // 使用所有频率
indexp: &indexp,
fropc: &fropc,
atomic: &atomic,
};
let cross = croset(&params);
// 当 imode = 2 时，ij0 = nfreq = 3
assert_eq!(cross.len(), 3);
assert_eq!(cross[0].len(), 3);
}
#[test]
fn test_crosew_basic() {
let atomic = create_test_atomic();
let freqc = vec![4.0e15, 5.0e15, 6.0e15];
let indexp = vec![0, 0, 0];
let fropc = vec![0.0; 3];
let params = CrosewParams {
freqc: &freqc,
nlevel: 3,
nfreqc: 3,
indexp: &indexp,
fropc: &fropc,
atomic: &atomic,
};
let cross = crosew(&params);
// 验证数组大小
assert_eq!(cross.len(), 3);
assert_eq!(cross[0].len(), 3);
}
#[test]
fn test_crosew_dissolved_level() {
let atomic = create_test_atomic();
let freqc = vec![4.0e15, 5.0e15];
// INDEXP = 5 表示溶解能级
let indexp = vec![5, 0];
// 设置阈值频率
let fropc = vec![3.5e15, 0.0];
let params = CrosewParams {
freqc: &freqc,
nlevel: 2,
nfreqc: 2,
indexp: &indexp,
fropc: &fropc,
atomic: &atomic,
};
let cross = crosew(&params);
// 验证数组大小
assert_eq!(cross.len(), 2);
assert_eq!(cross[0].len(), 2);
// 能级 0 是溶解能级，频率 > fropc[0]，所以截面应该非零
// 注意：实际值取决于 SIGK 的实现
}
}

2
src/math/mod.rs
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@ -56,6 +56,7 @@ mod convec;
mod coolrt;
mod count_words;
mod cross;
mod crosew;
mod cspec;
mod ctdata;
mod cubic;
@ -353,6 +354,7 @@ pub use convec::{convec, convc1, ConvecConfig, ConvecParams, ConvecOutput, Convc
pub use coolrt::{coolrt_pure, CoolrtParams, CoolrtOutput, compute_taud, find_fe2_ion};
pub use count_words::count_words;
pub use cross::{cross, crossd};
pub use crosew::{croset, crosew, CrosetParams, CrosewParams};
pub use cspec::cspec;
pub use ctdata::{hction, hctrecom, CTION, CTRECOMB};
pub use cubic::{cubic, CubicCon};