Initial MOCCA standalone import
This commit is contained in:
Michael W. Heiss
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#include "mocca/kernel.hpp"
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#include "config_bridge.hpp"
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#include "embedded_tables.hpp"
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#include "line_codec.hpp"
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#include "physics_engine.hpp"
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#include <array>
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#include <cmath>
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#include <optional>
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#include <utility>
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#include <vector>
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namespace mocca {
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class ModernCascadeKernel::Impl {
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public:
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explicit Impl(const SimulationConfig& config)
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: config_(config),
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tables_(detail::bundled_numeric_tables()),
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primitives_(tables_, config_.numerics.matrix_element_precision_digits) {}
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[[nodiscard]] SimulationResult run() const {
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detail::KernelState cfg = detail::build_kernel_config(tables_, config_);
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primitives_.prepare_case(cfg);
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auto [lyman_sum, states] = propagate_cascade(cfg);
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auto lines = detail::collect_lines(cfg);
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return SimulationResult{
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lyman_sum,
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static_cast<int>(lines.size()),
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std::move(lines),
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std::move(states),
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cfg.warnings,
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};
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}
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private:
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[[nodiscard]] static std::array<double, 5> popj(int l1, int l2, int ll) {
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std::array<double, 5> p{};
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const int li = ll + 1;
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const int l = std::max(l1, l2);
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if (li == 1) {
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p[1] = static_cast<double>(l + 1) / static_cast<double>(2 * l + 1);
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p[2] = 1.0 - p[1];
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return p;
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}
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if (li == 2) {
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p[1] = static_cast<double>((l + 1) * (2 * l - 1)) / static_cast<double>(4 * l * l - 1);
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p[2] = 1.0 / static_cast<double>(4 * l * l - 1);
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p[3] = 1.0 - (p[1] + p[2]);
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return p;
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}
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if (li == 3) {
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if (l1 != l2) {
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p[1] = static_cast<double>(l + 1) / static_cast<double>(2 * l + 1);
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p[2] = 2.0 / static_cast<double>((2 * l - 3) * (2 * l + 1));
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p[3] = 1.0 - (p[1] + p[2]);
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return p;
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}
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const double d = static_cast<double>((2 * l + 1) * (2 * l + 1));
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p[1] = static_cast<double>((l + 2) * (2 * l - 1)) / d;
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p[2] = static_cast<double>((l - 1) * (2 * l + 3)) / d;
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p[3] = 3.0 / d;
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p[4] = p[3];
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return p;
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}
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if (std::abs(l1 - l2) != 1) {
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p[1] = static_cast<double>(l + 1) / static_cast<double>(2 * l + 1);
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p[2] = 3.0 / static_cast<double>((2 * l - 5) * (2 * l + 1));
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p[3] = 1.0 - (p[1] + p[2]);
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return p;
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}
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const double d = static_cast<double>(4 * l * l - 1);
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p[1] = static_cast<double>((2 * l - 3) * (l + 2)) / d;
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p[2] = 5.0 / d;
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p[3] = 6.0 / d;
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p[4] = 1.0 - (p[1] + p[2] + p[3]);
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return p;
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}
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[[nodiscard]] static double beta(int l1, int j1, int l2, int j2, int l) {
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const double a1 = 0.25 * static_cast<double>(j1 * (j1 + 2));
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const double a2 = 0.25 * static_cast<double>(j2 * (j2 + 2));
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return (
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(a2 - static_cast<double>(l2 * (l2 + 1)) + 0.750) /
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(a1 - static_cast<double>(l1 * (l1 + 1)) + 0.750)) *
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((a1 + a2 - static_cast<double>(l * (l + 1))) / (2.0 * a2));
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}
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[[nodiscard]] std::pair<double, std::vector<StateSummary>> propagate_cascade(
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detail::KernelState& cfg) const {
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// The kernel keeps the original one-based workspace layout to preserve
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// the validated cascade-update order while expressing it in explicit
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// C++ containers instead of the monolithic runner entry point.
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std::vector<double> popt(4, 0.0);
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const std::vector<double> pop1 = cfg.pop;
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std::vector<double> pop2(7, 0.0);
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popt[1] = 2.0 * cfg.pop[1];
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popt[2] = 2.0 * cfg.pop[2] + 6.0 * cfg.pop[3];
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popt[3] = 2.0 * cfg.pop[4] + 6.0 * cfg.pop[5] + 10.0 * cfg.pop[6];
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pop2[1] = pop1[1];
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pop2[2] = (popt[2] <= 1.0e-20) ? 1.0 : 1.0 / popt[2];
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pop2[3] = (popt[2] <= 1.0e-20) ? 1.0 : 1.0 / popt[2];
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pop2[4] = (popt[3] <= 1.0e-20) ? 1.0 : 1.0 / popt[3];
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pop2[5] = (popt[3] <= 1.0e-20) ? 1.0 : 1.0 / popt[3];
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pop2[6] = (popt[3] <= 1.0e-20) ? 1.0 : 1.0 / popt[3];
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const int ms = 3;
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const double rk = cfg.widthk / cfg.hbar;
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const int nu = cfg.nmax * (cfg.nmax + 1) / 2;
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std::vector<double> pnl(nu + 1, 0.0);
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std::vector<double> polpos(nu + 1, 0.0);
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std::vector<double> polneg(nu + 1, 0.0);
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std::vector<double> width(nu + 1, 0.0);
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std::vector<double> convc(nu + 1, 0.0);
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std::vector<double> sporb(nu + 1, 0.0);
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std::vector<double> pc0(nu + 1, 0.0);
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std::vector<double> pc1(nu + 1, 0.0);
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std::vector<double> pc2(nu + 1, 0.0);
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std::vector<std::vector<double>> pc(ms + 1, std::vector<double>(nu + 1, 0.0));
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const int mu = cfg.nmax * (cfg.nmax - 1) / 2;
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for (int j = 1; j <= nu; ++j) {
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if (cfg.ip8 != 0) {
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pnl[j] = cfg.pln[j];
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}
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}
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for (int j = 1; j <= cfg.nmax; ++j) {
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const int jj = mu + j;
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if (cfg.ip8 == 0) {
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pnl[jj] = cfg.pl[j];
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}
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pc1[jj] = 2.0 - 2.0 * cfg.pop[1];
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pc2[jj] = 2.0 * cfg.pop[1] - 1.0;
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if (cfg.pop[1] <= 0.5) {
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pc0[jj] = 1.0 - 2.0 * cfg.pop[1];
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pc1[jj] = 2.0 * cfg.pop[1];
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pc2[jj] = 0.0;
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}
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if (pnl[jj] > 1.0e-20) {
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polpos[jj] = (1.0 + 2.0 / static_cast<double>(2 * j - 1)) / 3.0;
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}
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if (pnl[jj] > 1.0e-20 && j != 1) {
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polneg[jj] = (1.0 - 2.0 / static_cast<double>(2 * j - 1)) / 3.0;
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}
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for (int shell = 1; shell <= ms; ++shell) {
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pc[shell][jj] = popt[shell];
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}
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}
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double rlyman = 0.0;
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std::vector<double> zt(131, 0.0);
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std::vector<std::vector<double>> zt_shell(4, std::vector<double>(131, 0.0));
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std::vector<double> zr(131, 0.0);
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std::vector<double> za(131, 0.0);
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std::vector<double> za0(131, 0.0);
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std::vector<double> za1(131, 0.0);
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std::vector<double> za2(131, 0.0);
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for (int i1 = 1; i1 <= cfg.nmax; ++i1) {
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const int n1 = cfg.nmax + 1 - i1;
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for (int i2 = 1; i2 <= n1; ++i2) {
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const int l1 = i2 - 1;
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double rategt = 0.0;
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double rate0 = 2.0 * rk;
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double rate1 = rk;
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double rateauger = 0.0;
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double raterd = 0.0;
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const int k1 = detail::state_index(n1, l1);
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if (i1 > 1) {
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if (pnl[k1] < 1.0e-20) {
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pc[2][k1] = popt[2];
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pc[3][k1] = popt[3];
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pc0[k1] = 0.0;
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pc1[k1] = 2.0 - 2.0 * pop2[1];
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pc2[k1] = 2.0 * pop2[1] - 1.0;
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if (pop2[1] < 0.5) {
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pc0[k1] = 1.0 - 2.0 * pop2[1];
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pc1[k1] = 2.0 * pop2[1];
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pc2[k1] = 0.0;
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}
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pc[1][k1] = pc1[k1] + 2.0 * pc2[k1];
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} else {
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const double xnorm = 1.0 / pnl[k1];
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pc0[k1] *= xnorm;
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pc1[k1] *= xnorm;
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pc2[k1] *= xnorm;
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for (int shell = 2; shell <= ms; ++shell) {
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pc[shell][k1] = std::max(pc[shell][k1] * xnorm, 0.0);
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}
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pc[1][k1] = pc1[k1] + 2.0 * pc2[k1];
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pc[1][k1] = std::min(std::max(pc[1][k1], 0.0), 2.0);
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for (int shell = 1; shell <= ms; ++shell) {
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if (cfg.ipc[shell] != 0) {
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pc[shell][k1] = popt[shell];
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}
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}
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if (cfg.ipc[1] != 0) {
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pc2[k1] = 2.0 * pop1[1] - 1.0;
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pc1[k1] = 2.0 - 2.0 * pop1[1];
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pc0[k1] = 0.0;
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if (pop1[1] < 0.5) {
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pc2[k1] = 0.0;
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pc1[k1] = 2.0 * pop1[1];
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pc0[k1] = 1.0 - 2.0 * pop1[1];
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}
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}
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polpos[k1] = polpos[k1] * xnorm * static_cast<double>(2 * l1 + 1) /
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static_cast<double>(l1 + 1);
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if (cfg.npol[n1] - l1 == 0 || cfg.npol[n1] - l1 == 1) {
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polpos[k1] = (1.0 + 2.0 / static_cast<double>(2 * l1 + 1)) / 3.0;
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}
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if (l1 > 0) {
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polneg[k1] = polneg[k1] * xnorm * static_cast<double>(2 * l1 + 1) /
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static_cast<double>(l1);
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if (cfg.npol[n1] - l1 == 0 || cfg.npol[n1] - l1 == 1) {
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polneg[k1] = (1.0 - 2.0 / static_cast<double>(2 * l1 + 1)) / 3.0;
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}
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}
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}
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}
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if (n1 == 1) {
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continue;
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}
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double pc012 = pc0[k1] + pc1[k1] + pc2[k1];
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if (std::abs(pc012) < 1.0e-20) {
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pc012 = 1.0;
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}
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pc0[k1] /= pc012;
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pc1[k1] /= pc012;
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pc2[k1] /= pc012;
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cfg.pop[1] = 0.5 * pc[1][k1];
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cfg.pop[2] = pop2[2] * pc[2][k1];
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cfg.pop[3] = pop2[3] * pc[2][k1];
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cfg.pop[4] = pop2[4] * pc[3][k1];
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cfg.pop[5] = pop2[5] * pc[3][k1];
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cfg.pop[6] = pop2[6] * pc[3][k1];
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std::fill(zt.begin(), zt.end(), 0.0);
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for (auto& shell : zt_shell) {
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std::fill(shell.begin(), shell.end(), 0.0);
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}
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std::fill(zr.begin(), zr.end(), 0.0);
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std::fill(za.begin(), za.end(), 0.0);
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std::fill(za0.begin(), za0.end(), 0.0);
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std::fill(za1.begin(), za1.end(), 0.0);
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std::fill(za2.begin(), za2.end(), 0.0);
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int k = 0;
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for (int i3 = 1; i3 <= 7; ++i3) {
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const int l2 = l1 - 4 + i3;
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if (l2 < 0) {
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continue;
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}
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for (int i4 = 1; i4 <= n1; ++i4) {
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const int n2 = n1 - i4 + 1;
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if (n2 <= l2) {
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continue;
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}
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if (n2 == n1 && (n2 != 2 || l1 != 0 || l2 != 1)) {
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continue;
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}
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if (n1 == n2 && cfg.espm <= 1.0e-20) {
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continue;
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}
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k += 1;
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if (n1 == n2) {
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cfg.ijk = 1;
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cfg.energ = cfg.espm;
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} else {
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cfg.ijk = 0;
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}
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const double popq = cfg.pop[1];
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cfg.pop[1] = 1.0;
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zt[k] = primitives_.transition_rate(cfg, n1, l1, n2, l2) + 1.0e-10;
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rategt += zt[k];
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if (cfg.pop[1] < 1.0e-20) {
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cfg.pop[1] = 1.0;
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}
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cfg.rsa[1] = cfg.rsa[1] / cfg.pop[1];
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cfg.pop[1] = popq;
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zr[k] = cfg.rad;
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raterd += cfg.rad;
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za[k] = cfg.rsa[1];
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// `rad_to_auger` used to reconstruct the effective Auger
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// width from `effective_total - radiative`, which loses
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// several digits when the state is almost purely
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// radiative. Accumulating the Auger contribution directly
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// keeps the same physics while avoiding that cancellation.
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const double transition_auger = cfg.rau + 1.0e-10;
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rateauger +=
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pc2[k1] * transition_auger +
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pc1[k1] * (transition_auger - 0.5 * za[k]) +
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pc0[k1] * (transition_auger - za[k]);
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const double xr = zt[k] - cfg.rsa[1];
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double t0 = xr + 0.5 * cfg.rsa[1] + rk;
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double g0 = xr + 2.0 * rk + 1.0e-10;
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rate1 = rate1 + t0 - rk + 1.0e-10;
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rate0 = rate0 + xr + 1.0e-10;
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double xm = zt[k] - za[k] * (pc0[k1] + 0.5 * pc1[k1]);
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if (std::abs(xm) < 1.0e-10) {
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xm = 1.0;
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}
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if (std::abs(t0) < 1.0e-10) {
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t0 = 1.0;
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}
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if (std::abs(g0) < 1.0e-10) {
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g0 = 1.0;
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}
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if (std::abs(zt[k]) < 1.0e-10) {
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zt[k] = 1.0;
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}
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zt_shell[3][k] = pc[3][k1] - cfg.rsa[3] / xm;
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if (zt_shell[3][k] < 0.0) {
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zt_shell[3][k] = 0.0;
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}
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za2[k] = xr / zt[k] *
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(pc2[k1] + rk * pc1[k1] / t0 + 2.0 * rk * rk * pc0[k1] / t0 / g0);
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za1[k] = za[k] * pc2[k1] / zt[k] +
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(xr + rk * za[k] / zt[k]) / t0 *
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(pc1[k1] + 2.0 * rk * pc0[k1] / g0);
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za0[k] = pc1[k1] * za[k] / (2.0 * t0) +
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pc0[k1] / g0 * (xr + rk * za[k] / t0);
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const double ym = za[k] * (
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pc2[k1] / zt[k] +
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pc1[k1] * (0.5 + rk / zt[k]) / t0 +
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pc0[k1] * rk / t0 / g0 * (1.0 + 2.0 * rk / zt[k]));
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const double xl =
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rk * (pc1[k1] / t0 + 2.0 * pc0[k1] / t0 / g0 * (t0 + rk));
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zt_shell[1][k] = pc[1][k1] - ym + xl;
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zt_shell[2][k] = pc[2][k1] - cfg.rsa[2] / xm - xl;
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if (zt_shell[1][k] < 0.0) {
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zt_shell[1][k] = 0.0;
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}
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if (zt_shell[2][k] < 0.0) {
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zt_shell[2][k] = 0.0;
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}
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}
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}
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width[k1] = (rategt * pc2[k1] + (rate1 - rk) * pc1[k1] +
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(rate0 - 2.0 * rk) * pc0[k1]) *
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cfg.hbar;
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if (width[k1] < 0.0) {
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width[k1] = 0.0;
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}
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if (std::abs(rate0) < 1.0e-10) {
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rate0 = 1.0;
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}
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if (std::abs(rate1) < 1.0e-10) {
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rate1 = 1.0;
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}
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if (std::abs(rategt) < 1.0e-10) {
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rategt = 1.0;
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}
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convc[k1] = raterd / (rateauger + 1.0e-10);
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if (convc[k1] < 0.0) {
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convc[k1] = 9.999e99;
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}
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if (l1 != 0) {
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sporb[k1] = 0.150 * std::pow(cfg.z, 4) /
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static_cast<double>(n1 * n1 * n1 * l1 * (l1 + 1));
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}
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k = 0;
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for (int i3 = 1; i3 <= 7; ++i3) {
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const int l2 = l1 - 4 + i3;
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if (l2 < 0) {
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continue;
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}
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for (int i4 = 1; i4 <= n1; ++i4) {
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const int n2 = n1 - i4 + 1;
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if (n2 <= l2) {
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continue;
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}
|
||||
if (n2 == n1 && (n2 != 2 || l1 != 0 || l2 != 1)) {
|
||||
continue;
|
||||
}
|
||||
if (n2 == n1 && cfg.espm <= 1.0e-20) {
|
||||
continue;
|
||||
}
|
||||
k += 1;
|
||||
const int k2 = detail::state_index(n2, l2);
|
||||
const double bnorm = pnl[k1] * (
|
||||
pc2[k1] * zt[k] / rategt +
|
||||
pc1[k1] *
|
||||
(zt[k] - 0.5 * za[k] + rk * zt[k] / rategt) / rate1 +
|
||||
pc0[k1] *
|
||||
(zt[k] - za[k] + 2.0 * rk / rate1 *
|
||||
(zt[k] - 0.5 * za[k] + rk * zt[k] / rategt)) /
|
||||
rate0);
|
||||
for (int shell = 1; shell <= ms; ++shell) {
|
||||
pc[shell][k2] += zt_shell[shell][k] * bnorm;
|
||||
}
|
||||
pnl[k2] += bnorm;
|
||||
pc2[k2] += za2[k] * bnorm;
|
||||
pc1[k2] += za1[k] * bnorm;
|
||||
pc0[k2] += za0[k] * bnorm;
|
||||
|
||||
const double radint =
|
||||
pnl[k1] * zr[k] *
|
||||
(pc2[k1] / rategt +
|
||||
pc1[k1] * (1.0 + rk / rategt) / rate1 +
|
||||
pc0[k1] *
|
||||
(1.0 + 2.0 * rk / rate1 * (1.0 + rk / rategt)) /
|
||||
rate0);
|
||||
const int ll = std::abs(l1 - l2);
|
||||
const auto p = popj(l1, l2, ll);
|
||||
if (cfg.ipol == 0) {
|
||||
const int li = ll + 1;
|
||||
const int j1u = 2 * l1 + 1;
|
||||
const int j2u = 2 * l2 + 1;
|
||||
const int j1d = j1u - 2;
|
||||
const int j2d = j2u - 2;
|
||||
if (li <= 1) {
|
||||
polpos[k2] += bnorm * p[1] * polpos[k1];
|
||||
polneg[k2] += bnorm * p[2] * polneg[k1];
|
||||
} else if (l2 <= l1) {
|
||||
polpos[k2] +=
|
||||
bnorm *
|
||||
(p[1] * polpos[k1] * beta(l1, j1u, l2, j2u, ll) +
|
||||
p[2] * polneg[k1] * beta(l1, j1d, l2, j2u, ll));
|
||||
if (j1d != -1 && j2d != -1) {
|
||||
polneg[k2] +=
|
||||
bnorm * p[3] * polneg[k1] *
|
||||
beta(l1, j1d, l2, j2d, ll);
|
||||
}
|
||||
} else {
|
||||
polpos[k2] +=
|
||||
bnorm * p[1] * polpos[k1] *
|
||||
beta(l1, j1u, l2, j2u, ll);
|
||||
polneg[k2] +=
|
||||
bnorm *
|
||||
(p[2] * polpos[k1] * beta(l1, j1u, l2, j2d, ll) +
|
||||
p[3] * polneg[k1] * beta(l1, j1d, l2, j2d, ll));
|
||||
}
|
||||
}
|
||||
const int li = (ll != 0) ? ll : 2;
|
||||
detail::record_lines(cfg, n1, l1, n2, l2, li, radint);
|
||||
if (l1 == 1 && l2 == 0 && n2 == 1) {
|
||||
rlyman += radint;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
std::vector<StateSummary> states;
|
||||
states.reserve(static_cast<std::size_t>(cfg.nmax * (cfg.nmax + 1) / 2));
|
||||
pc[1][1] = pc1[1] + 2.0 * pc2[1];
|
||||
for (int m1 = 1; m1 <= cfg.nmax; ++m1) {
|
||||
const int n1 = cfg.nmax + 1 - m1;
|
||||
for (int ll1 = 1; ll1 <= n1; ++ll1) {
|
||||
const int l1 = ll1 - 1;
|
||||
const int k1 = detail::state_index(n1, l1);
|
||||
std::optional<double> polar_down;
|
||||
if (l1 > 0) {
|
||||
polar_down =
|
||||
-polneg[k1] * (static_cast<double>(l1) + 0.5) /
|
||||
(static_cast<double>(l1) - 0.5);
|
||||
}
|
||||
std::optional<double> polar_up =
|
||||
(cfg.ipol == 1) ? std::optional<double>{} : std::optional<double>{polpos[k1]};
|
||||
std::optional<double> width_ev =
|
||||
(n1 == 1 || (l1 == 0 && pnl[k1] > 1.0e-20))
|
||||
? std::optional<double>{}
|
||||
: std::optional<double>{width[k1]};
|
||||
std::optional<double> rad_to_auger =
|
||||
(n1 == 1 || (l1 == 0 && pnl[k1] > 1.0e-20))
|
||||
? std::optional<double>{}
|
||||
: std::optional<double>{convc[k1]};
|
||||
std::optional<double> spin_orbit_ev =
|
||||
(cfg.ipol == 1 || n1 == 1 || (l1 == 0 && pnl[k1] > 1.0e-20))
|
||||
? std::optional<double>{}
|
||||
: std::optional<double>{sporb[k1]};
|
||||
states.push_back(StateSummary{
|
||||
n1,
|
||||
l1,
|
||||
pnl[k1],
|
||||
polar_up,
|
||||
polar_down,
|
||||
width_ev,
|
||||
rad_to_auger,
|
||||
spin_orbit_ev,
|
||||
pc[1][k1],
|
||||
pc[2][k1],
|
||||
pc[3][k1],
|
||||
});
|
||||
}
|
||||
}
|
||||
for (int i = 1; i <= 6; ++i) {
|
||||
cfg.pop[i] = pop1[i];
|
||||
}
|
||||
return {rlyman, std::move(states)};
|
||||
}
|
||||
|
||||
SimulationConfig config_;
|
||||
detail::NumericTables tables_;
|
||||
detail::PhysicsEngine primitives_;
|
||||
};
|
||||
|
||||
ModernCascadeKernel::ModernCascadeKernel(const SimulationConfig& config)
|
||||
: impl_(std::make_unique<Impl>(config)) {}
|
||||
|
||||
ModernCascadeKernel::~ModernCascadeKernel() = default;
|
||||
|
||||
ModernCascadeKernel::ModernCascadeKernel(ModernCascadeKernel&&) noexcept = default;
|
||||
|
||||
ModernCascadeKernel& ModernCascadeKernel::operator=(ModernCascadeKernel&&) noexcept = default;
|
||||
|
||||
SimulationResult ModernCascadeKernel::run() const {
|
||||
return impl_->run();
|
||||
}
|
||||
|
||||
SimulationResult run_modern_kernel(const SimulationConfig& config) {
|
||||
return ModernCascadeKernel(config).run();
|
||||
}
|
||||
|
||||
} // namespace mocca
|
||||
Reference in New Issue
Block a user