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update_grid.cc
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update_grid.cc
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#include "update_grid.h"
#include <mpi.h>
#include <algorithm>
#include <cmath>
#include <cstddef>
#include <cstdio>
#include <cstdlib>
#include <ctime>
#include <vector>
#include "artisoptions.h"
#include "atomic.h"
#include "constants.h"
#include "decay.h"
#include "globals.h"
#include "grid.h"
#include "kpkt.h"
#include "ltepop.h"
#include "nltepop.h"
#include "nonthermal.h"
#include "radfield.h"
#include "ratecoeff.h"
#include "rpkt.h"
#include "sn3d.h"
#include "stats.h"
#include "thermalbalance.h"
#include "vpkt.h"
namespace {
std::vector<HeatingCoolingRates> heatingcoolingrates_thisrankcells;
void write_to_estimators_file(FILE *estimators_file, const int nonemptymgi, const int timestep, const int titer,
const HeatingCoolingRates &heatingcoolingrates) {
// return; disable for better performance (if estimators files are not needed)
const int mgi = grid::get_mgi_of_nonemptymgi(nonemptymgi);
const auto sys_time_start_write_estimators = std::time(nullptr);
printout("writing to estimators file timestep %d cell %d...\n", timestep, mgi);
const auto T_e = grid::get_Te(nonemptymgi);
const auto nne = grid::get_nne(nonemptymgi);
const auto Y_e = grid::get_electronfrac(nonemptymgi);
// fprintf(estimators_file,"%d %g %g %g %g %d
// ",n,get_TR(n),grid::get_Te(n),get_W(n),get_TJ(n),grid::modelgrid[n].thick); fprintf(estimators_file,"%d %g %g %g
// %g %g ",n,get_TR(n),grid::get_Te(n),get_W(n),get_TJ(n),grey_optical_depth);
fprintf(estimators_file,
"timestep %d modelgridindex %d titeration %d TR %g Te %g W %g TJ %g grey_depth %g thick %d nne %g Ye %g "
"tdays %7.2f\n",
timestep, mgi, titer, grid::get_TR(nonemptymgi), T_e, grid::get_W(nonemptymgi), grid::get_TJ(nonemptymgi),
grid::modelgrid[nonemptymgi].grey_depth, grid::modelgrid[nonemptymgi].thick, nne, Y_e,
globals::timesteps[timestep].mid / DAY);
// fprintf(estimators_file,"%d %g %g %g %g %g %g %g
//",n,get_TR(n),grid::get_Te(n),get_W(n),get_TJ(n),grey_optical_depth,grey_optical_deptha,compton_optical_depth);
if (globals::total_nlte_levels > 0) {
nltepop_write_to_file(nonemptymgi, timestep);
}
for (int element = 0; element < get_nelements(); element++) {
if (grid::get_elem_abundance(nonemptymgi, element) <= 0.) { // skip elements with no abundance
continue;
}
fprintf(estimators_file, "populations Z=%2d", get_atomicnumber(element));
const int nions = get_nions(element);
if (nions > 0) {
// add spaces for missing lowest ion stages to match other elements
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
}
double elpop = 0.;
for (int ion = 0; ion < nions; ion++) {
elpop += get_nnion(nonemptymgi, element, ion);
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), get_nnion(nonemptymgi, element, ion));
}
if (nions == 0) {
elpop = grid::get_elem_numberdens(nonemptymgi, element);
}
fprintf(estimators_file, " SUM: %9.3e", elpop);
decay::fprint_nuc_abundances(estimators_file, nonemptymgi, globals::timesteps[timestep].mid, element);
if (nions == 0 || elpop <= 0.) {
// dummy element for nuclear abundances only
continue;
}
// const bool printdebug = false;
bool assume_lte = true;
// bool per_gmpop = true;
// const bool lower_superlevel_only = false;
// if (timestep % 10 == 0)
// {
// fprintf(estimators_file, "RRC_LTE_Nahar Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_ionrecombcoeff(-1, T_e, element, ion, assume_lte, false, printdebug,
// lower_superlevel_only, per_gmpop, false));
// }
// fprintf(estimators_file, "\n");
// }
// per_gmpop = false;
// fprintf(estimators_file, "AlphaLTE_R*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_ionrecombcoeff(n, T_e, element, ion, assume_lte, false, printdebug, lower_superlevel_only,
// per_gmpop) * nne);
// }
// fprintf(estimators_file, "\n");
assume_lte = false;
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "MA_IN_RADEXC Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
double ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_RADEXC);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_OUT_RADEEXC Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYOUT_RADDEEXC);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_IN_COLEXC Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_COLLEXC);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_OUT_COLDEEXC Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYOUT_COLLDEEXC);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_IN_PHOTOION Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_PHOTOION);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_OUT_RADRECOMB Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYOUT_RADRECOMB);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_IN_COLION Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_COLLION);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_OUT_COLRECOMB Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYOUT_COLLRECOMB);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_IN_NTCOLION Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_NTCOLLION);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_IN_TOTAL Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_in_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_TOTAL);
ma_el += ma_in_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_in_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_OUT_TOTAL Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYOUT_TOTAL);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_IN_INTERNAL Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYIN_INTERNAL);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
fprintf(estimators_file, "MA_OUT_INTERNAL Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
ma_el = 0.;
for (int ion = 0; ion < nions; ion++) {
const double ma_ion = get_ion_stats(nonemptymgi, element, ion, stats::ION_MACROATOM_ENERGYOUT_INTERNAL);
ma_el += ma_ion;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), ma_ion);
}
fprintf(estimators_file, " SUM: %9.3e\n", ma_el);
}
// // spontaneous radiative recombination rate coefficient (may or may not include stim. recomb)
// fprintf(estimators_file, "AlphaR*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// const bool printdebug = false;
// // const bool printdebug = (get_atomicnumber(element) >= 26);
//
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_ionrecombcoeff(mgi, T_e, element, ion, assume_lte, false, printdebug,
// lower_superlevel_only, per_gmpop, false) * nne);
// }
// fprintf(estimators_file, "\n");
//
// if (timestep % 10 == 0)
// {
// fprintf(estimators_file, "AlphaR_toSL*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// const bool printdebug = false;
// // const bool printdebug = (get_atomicnumber(element) >= 26);
//
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_ionrecombcoeff(mgi, T_e, element, ion, assume_lte, false, printdebug, true, per_gmpop,
// false) * nne);
// }
// fprintf(estimators_file, "\n");
// }
//
// if constexpr (TRACK_ION_STATS) {
// fprintf(estimators_file, "AlphaR_MC_MA*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++) {
// const double alpha_r_mc = get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_MACROATOM);
// fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), alpha_r_mc);
// }
// fprintf(estimators_file, "\n");
// }
//
// if constexpr (TRACK_ION_STATS) {
// fprintf(estimators_file, "AlphaR_MC_KPKT*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++) {
// const double alpha_r_mc = get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_KPKT);
// fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), alpha_r_mc);
// }
// fprintf(estimators_file, "\n");
// }
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "AlphaR_MC*nne Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions; ion++) {
const double alpha_r_mc = get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_MACROATOM) +
get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_KPKT);
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), alpha_r_mc);
}
fprintf(estimators_file, "\n");
fprintf(estimators_file, "BF_escfrac Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions; ion++) {
const double alpha_r_mc = get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_MACROATOM) +
get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_KPKT);
const double alpha_r_mc_abs = get_ion_stats(nonemptymgi, element, ion, stats::ION_RADRECOMB_ABSORBED);
fprintf(estimators_file, " %d: %9.3f", get_ionstage(element, ion), 1. - (alpha_r_mc_abs / alpha_r_mc));
}
fprintf(estimators_file, "\n");
fprintf(estimators_file, "BB_escfrac Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions; ion++) {
const double bb_emitted = get_ion_stats(nonemptymgi, element, ion, stats::ION_BOUNDBOUND_MACROATOM);
const double bb_abs = get_ion_stats(nonemptymgi, element, ion, stats::ION_BOUNDBOUND_ABSORBED);
fprintf(estimators_file, " %d: %9.3f", get_ionstage(element, ion), 1. - (bb_abs / bb_emitted));
}
fprintf(estimators_file, "\n");
}
// stimulated recombination rate coefficient
// fprintf(estimators_file, "Alpha_stim*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// // const bool printdebug = false;
// const bool printdebug = (get_atomicnumber(element) >= 26);
//
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_ionrecombcoeff(mgi, T_e, element, ion, assume_lte, false, printdebug,
// lower_superlevel_only, per_gmpop, true) * nne);
// }
// fprintf(estimators_file, "\n");
// thermal collisional recombination rate coefficient
// fprintf(estimators_file, "Alpha_C*nne Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_ionrecombcoeff(mgi, T_e, element, ion, assume_lte, true, printdebug, lower_superlevel_only,
// per_gmpop) * nne);
// }
// fprintf(estimators_file, "\n");
// {
// fprintf(estimators_file, "gamma_R Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions - 1; ion++)
// {
// // const bool printdebug_gammar = (get_atomicnumber(element) == 26 && get_ionstage(element, ion) == 2);
// const bool printdebug_gammar = false;
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_iongamma_per_ionpop(nonemptymgi, T_e, element, ion, assume_lte, false, printdebug_gammar,
// false, false));
// }
// fprintf(estimators_file, "\n");
// }
if (DETAILED_BF_ESTIMATORS_ON) {
fprintf(estimators_file, "gamma_R_integral Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
// const bool printdebug_gammar = (get_atomicnumber(element) == 26 && get_ionstage(element, ion) == 2);
const bool printdebug_gammar = false;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
calculate_iongamma_per_ionpop(nonemptymgi, T_e, element, ion, assume_lte, false, printdebug_gammar,
false, true));
}
fprintf(estimators_file, "\n");
}
if (DETAILED_BF_ESTIMATORS_ON) {
fprintf(estimators_file, "gamma_R_bfest Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
// const bool printdebug_gammar = ((get_atomicnumber(element) == 26 || get_atomicnumber(element) == 28) &&
// get_ionstage(element, ion) >= 2); const bool printdebug_gammar = (get_atomicnumber(element) >= 26);
const bool printdebug_gammar = false;
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
calculate_iongamma_per_ionpop(nonemptymgi, T_e, element, ion, assume_lte, false, printdebug_gammar,
true, false));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BF Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBOUNDFREE));
}
fprintf(estimators_file, "\n");
}
// fprintf(estimators_file, "gamma_R_MC_BFsameZ Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions; ion++)
// {
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBFSAMEELEMENT]);
// }
// fprintf(estimators_file, "\n");
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BF_i+1 Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBFIONPLUSONE));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BF_i+2 Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBFIONPLUSTWO));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BF_i+3 Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBFIONPLUSTHREE));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BFtoSL Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBFLOWERSUPERLEVEL));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BB Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBOUNDBOUND));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BB_i+1 Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBOUNDBOUNDIONPLUSONE));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BB_i+2 Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBOUNDBOUNDIONPLUSTWO));
}
fprintf(estimators_file, "\n");
}
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_R_MC_BB_i+3 Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_PHOTOION_FROMBOUNDBOUNDIONPLUSTHREE));
}
fprintf(estimators_file, "\n");
}
// fprintf(estimators_file, "gamma_C Z=%2d", get_atomicnumber(element));
// for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++)
// fprintf(estimators_file, " ");
// for (int ion = 0; ion < nions - 1; ion++)
// {
// fprintf(estimators_file, " %d: %9.3e",
// get_ionstage(element, ion),
// calculate_iongamma_per_ionpop(nonemptymgi, T_e, element, ion, assume_lte, true,
// printdebug));
// }
// fprintf(estimators_file, "\n");
if (NT_ON) {
fprintf(estimators_file, "gamma_NT Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
const double Y_nt = nonthermal::nt_ionization_ratecoeff(nonemptymgi, element, ion);
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion), Y_nt);
}
fprintf(estimators_file, "\n");
if constexpr (TRACK_ION_STATS) {
fprintf(estimators_file, "gamma_NT_MC Z=%2d", get_atomicnumber(element));
for (int ionstage = 1; ionstage < get_ionstage(element, 0); ionstage++) {
fprintf(estimators_file, " ");
}
for (int ion = 0; ion < nions - 1; ion++) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
get_ion_stats(nonemptymgi, element, ion, stats::ION_NTION));
}
fprintf(estimators_file, "\n");
}
}
if (USE_LUT_PHOTOION && globals::nbfcontinua_ground > 0) {
fprintf(estimators_file, "corrphotoionrenorm Z=%2d", get_atomicnumber(element));
for (int ion = 0; ion < nions - 1; ion++) {
const int groundcontindex = globals::elements[element].ions[ion].groundcontindex;
if (groundcontindex >= 0) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
globals::corrphotoionrenorm[get_ionestimindex_nonemptymgi(nonemptymgi, element, ion)]);
}
}
fprintf(estimators_file, "\n");
fprintf(estimators_file, "gammaestimator Z=%2d", get_atomicnumber(element));
for (int ion = 0; ion < nions - 1; ion++) {
const int groundcontindex = globals::elements[element].ions[ion].groundcontindex;
if (groundcontindex >= 0) {
fprintf(estimators_file, " %d: %9.3e", get_ionstage(element, ion),
globals::gammaestimator[get_ionestimindex_nonemptymgi(nonemptymgi, element, ion)]);
}
}
fprintf(estimators_file, "\n");
}
}
// power densities in erg / s / cm^3
// ana means analytical at t_mid, i.e. the rates calculated from the nuclear abundances and decay data, not from
// Monte Carlo
fprintf(estimators_file, "emission_ana: gamma %11.5e positron %11.5e electron %11.5e alpha %11.5e\n",
heatingcoolingrates.eps_gamma_ana, heatingcoolingrates.eps_positron_ana, heatingcoolingrates.eps_electron_ana,
heatingcoolingrates.eps_alpha_ana);
fprintf(estimators_file, "deposition: gamma %11.5e positron %11.5e electron %11.5e alpha %11.5e\n",
heatingcoolingrates.dep_gamma, heatingcoolingrates.dep_positron, heatingcoolingrates.dep_electron,
heatingcoolingrates.dep_alpha);
fprintf(estimators_file, "heating: ff %11.5e bf %11.5e coll %11.5e dep %11.5e heating_dep/total_dep %.3f\n",
heatingcoolingrates.heating_ff, heatingcoolingrates.heating_bf, heatingcoolingrates.heating_collisional,
heatingcoolingrates.heating_dep, heatingcoolingrates.dep_frac_heating);
fprintf(estimators_file, "cooling: ff %11.5e fb %11.5e coll %11.5e adiabatic %11.5e\n",
heatingcoolingrates.cooling_ff, heatingcoolingrates.cooling_fb, heatingcoolingrates.cooling_collisional,
heatingcoolingrates.cooling_adiabatic);
fprintf(estimators_file, "\n");
fflush(estimators_file);
const auto write_estim_duration = std::time(nullptr) - sys_time_start_write_estimators;
if (write_estim_duration >= 1) {
printout("writing estimators for timestep %d cell %d took %ld seconds\n", timestep, mgi, write_estim_duration);
}
}
void solve_Te_nltepops(const int nonemptymgi, const int nts, const int nts_prev,
HeatingCoolingRates &heatingcoolingrates)
// nts is the timestep number
{
const int mgi = grid::get_mgi_of_nonemptymgi(nonemptymgi);
// bfheating coefficients are needed for the T_e solver, but
// they only depend on the radiation field, which is fixed during the iterations below
printout("calculate_bfheatingcoeffs for timestep %d cell %d...", nts, mgi);
const auto sys_time_start_calculate_bfheatingcoeffs = std::time(nullptr);
thread_local static auto bfheatingcoeffs = std::vector<double>(get_includedlevels());
calculate_bfheatingcoeffs(nonemptymgi, bfheatingcoeffs);
printout("took %ld seconds\n", std::time(nullptr) - sys_time_start_calculate_bfheatingcoeffs);
const double convergence_tolerance = 0.04;
for (int nlte_iter = 0; nlte_iter <= NLTEITER; nlte_iter++) {
const auto sys_time_start_spencerfano = std::time(nullptr);
if (NT_ON && NT_SOLVE_SPENCERFANO) {
// SF solution depends on the ionization balance, and weakly on nne
nonthermal::solve_spencerfano(nonemptymgi, nts, nlte_iter);
}
const int duration_solve_spencerfano = std::time(nullptr) - sys_time_start_spencerfano;
const auto sys_time_start_partfuncs_or_gamma = std::time(nullptr);
for (int element = 0; element < get_nelements(); element++) {
if (!elem_has_nlte_levels(element)) {
calculate_cellpartfuncts(nonemptymgi, element);
}
}
const int duration_solve_partfuncs_or_gamma = std::time(nullptr) - sys_time_start_partfuncs_or_gamma;
const double prev_T_e = grid::get_Te(nonemptymgi);
const auto sys_time_start_Te = std::time(nullptr);
// Find T_e as solution for thermal balance
call_T_e_finder(nonemptymgi, globals::timesteps[nts_prev].mid, MINTEMP, MAXTEMP, heatingcoolingrates,
bfheatingcoeffs);
const int duration_solve_T_e = std::time(nullptr) - sys_time_start_Te;
if (globals::total_nlte_levels == 0) {
const auto sys_time_start_pops = std::time(nullptr);
calculate_ion_balance_nne(nonemptymgi);
const int duration_solve_pops = std::time(nullptr) - sys_time_start_pops;
printout(
"Grid solver cell %d timestep %d: time spent on: Spencer-Fano %ds, partfuncs/gamma "
"%ds, T_e %ds, populations %ds\n",
mgi, nts, duration_solve_spencerfano, duration_solve_partfuncs_or_gamma, duration_solve_T_e,
duration_solve_pops);
break; // no iteration is needed without nlte pops
}
const double fracdiff_T_e = fabs((grid::get_Te(nonemptymgi) / prev_T_e) - 1);
const auto sys_time_start_nltepops = std::time(nullptr);
// fractional difference between previous and current iteration's (nne or max(ground state
// population change))
double fracdiff_nne = 0.;
for (int element = 0; element < get_nelements(); element++) {
if (get_nions(element) > 0 && elem_has_nlte_levels(element)) {
solve_nlte_pops_element(element, nonemptymgi, nts, nlte_iter);
calculate_cellpartfuncts(nonemptymgi, element);
}
}
const int duration_solve_nltepops = std::time(nullptr) - sys_time_start_nltepops;
const double nne_prev = grid::get_nne(nonemptymgi);
calculate_ion_balance_nne(nonemptymgi); // sets nne
fracdiff_nne = fabs((grid::get_nne(nonemptymgi) / nne_prev) - 1);
printout(
"NLTE solver cell %d timestep %d iteration %d: time spent on: Spencer-Fano %ds, T_e "
"%ds, NLTE populations %ds\n",
mgi, nts, nlte_iter, duration_solve_spencerfano, duration_solve_T_e, duration_solve_nltepops);
printout(
"NLTE (Spencer-Fano/Te/pops) solver cell %d timestep %d iteration %d: prev_iter nne "
"%g, new nne is %g, fracdiff %g, prev T_e %g new T_e %g fracdiff %g\n",
mgi, nts, nlte_iter, nne_prev, grid::get_nne(nonemptymgi), fracdiff_nne, prev_T_e, grid::get_Te(nonemptymgi),
fracdiff_T_e);
if (fracdiff_nne <= convergence_tolerance && fracdiff_T_e <= convergence_tolerance) {
printout(
"NLTE (Spencer-Fano/Te/pops) solver nne converged to tolerance %g <= %g and T_e to "
"tolerance %g <= %g after %d iterations.\n",
fracdiff_nne, convergence_tolerance, fracdiff_T_e, convergence_tolerance, nlte_iter + 1);
break;
}
if (nlte_iter == NLTEITER) {
printout(
"WARNING: NLTE solver failed to converge after %d iterations. Keeping solution from "
"last iteration\n",
nlte_iter + 1);
}
}
}
void update_gamma_corrphotoionrenorm_bfheating_estimators(const int nonemptymgi, const double estimator_normfactor) {
if constexpr (USE_LUT_PHOTOION) {
for (int element = 0; element < get_nelements(); element++) {
const int nions = get_nions(element);
for (int ion = 0; ion < nions - 1; ion++) {
const int groundcontindex = globals::elements[element].ions[ion].groundcontindex;
if (groundcontindex < 0) {
continue;
}
const int ionestimindex = (nonemptymgi * globals::nbfcontinua_ground) + groundcontindex;
globals::gammaestimator[ionestimindex] *= estimator_normfactor / H;
#ifdef DO_TITER
if (globals::gammaestimator_save[ionestimindex] >= 0) {
globals::gammaestimator[ionestimindex] =
(globals::gammaestimator[ionestimindex] + globals::gammaestimator_save[ionestimindex]) / 2;
}
globals::gammaestimator_save[ionestimindex] = globals::gammaestimator[ionestimindex];
#endif
globals::corrphotoionrenorm[ionestimindex] =
globals::gammaestimator[ionestimindex] / get_corrphotoioncoeff_ana(element, ion, 0, 0, nonemptymgi);
if (!std::isfinite(globals::corrphotoionrenorm[ionestimindex])) {
const auto mgi = grid::get_mgi_of_nonemptymgi(nonemptymgi);
printout(
"[fatal] about to set corrphotoionrenorm = NaN = gammaestimator / "
"get_corrphotoioncoeff_ana(%d,%d,%d,%d,%d)=%g/%g",
element, ion, 0, 0, mgi, globals::gammaestimator[ionestimindex],
get_corrphotoioncoeff_ana(element, ion, 0, 0, nonemptymgi));
std::abort();
}
}
// 2012-01-11. These loops should terminate here to precalculate *ALL* corrphotoionrenorm
// values so that the values are known when required by the call to get_corrphotoioncoeff in
// the following loops. Otherwise get_corrphotoioncoeff tries to renormalize by the closest
// corrphotoionrenorm in frequency space which can lead to zero contributions to the total
// photoionsation rate!
}
}
for (int element = 0; element < get_nelements(); element++) {
const int nions = get_nions(element);
for (int ion = 0; ion < nions - 1; ion++) {
// Reuse the gammaestimator array as temporary storage of the Gamma values during
// the remaining part of the update_grid phase. Afterwards it is reset to record
// the next timesteps gamma estimators.
const int groundcontindex = globals::elements[element].ions[ion].groundcontindex;
if (groundcontindex < 0) {
continue;
}
const int ionestimindex = (nonemptymgi * globals::nbfcontinua_ground) + groundcontindex;
if (!elem_has_nlte_levels(element)) {
globals::gammaestimator[ionestimindex] = calculate_iongamma_per_gspop(nonemptymgi, element, ion);
}
if constexpr (USE_LUT_BFHEATING) {
globals::bfheatingestimator[ionestimindex] *= estimator_normfactor;
#ifdef DO_TITER
if (bfheatingestimator_save[ionestimindex] >= 0) {
globals::bfheatingestimator[ionestimindex] =
(globals::bfheatingestimator[ionestimindex] + bfheatingestimator_save[ionestimindex]) / 2;
}
bfheatingestimator_save[ionestimindex] = globals::bfheatingestimator[ionestimindex];
#endif
// Now convert bfheatingestimator into the bfheating renormalisation coefficient used in
// get_bfheating in the remaining part of update_grid. Later on it's reset and new
// contributions are added up.
const double bfheatingcoeff_ana =
get_bfheatingcoeff_ana(element, ion, 0, 0, grid::get_TR(nonemptymgi), grid::get_W(nonemptymgi));
globals::bfheatingestimator[ionestimindex] = globals::bfheatingestimator[ionestimindex] / bfheatingcoeff_ana;
if (!std::isfinite(globals::bfheatingestimator[ionestimindex])) {
const auto mgi = grid::get_mgi_of_nonemptymgi(nonemptymgi);
printout(
"[fatal] about to set bfheatingestimator = NaN = bfheatingestimator / "
"get_bfheatingcoeff_ana(%d,%d,%d,%d,%d)=%g/%g",
element, ion, 0, 0, mgi, globals::bfheatingestimator[ionestimindex], bfheatingcoeff_ana);
std::abort();
}
}
}
}
}
#ifdef DO_TITER
static void titer_average_estimators(const int nonemptymgi) {
if (globals::ffheatingestimator_save[nonemptymgi] >= 0) {
globals::ffheatingestimator[nonemptymgi] =
(globals::ffheatingestimator[nonemptymgi] + globals::ffheatingestimator_save[nonemptymgi]) / 2;
}
globals::ffheatingestimator_save[nonemptymgi] = globals::ffheatingestimator[nonemptymgi];
if (globals::colheatingestimator_save[nonemptymgi] >= 0) {
globals::colheatingestimator[nonemptymgi] =
(globals::colheatingestimator[nonemptymgi] + globals::colheatingestimator_save[nonemptymgi]) / 2;
}
globals::colheatingestimator_save[nonemptymgi] = globals::colheatingestimator[nonemptymgi];
}
#endif
void update_grid_cell(const int nonemptymgi, const int nts, const int nts_prev, const int titer, const double tratmid,
const double deltat, HeatingCoolingRates &heatingcoolingrates) {
const int mgi = grid::get_mgi_of_nonemptymgi(nonemptymgi);
const double deltaV =
grid::get_modelcell_assocvolume_tmin(mgi) * pow(globals::timesteps[nts_prev].mid / globals::tmin, 3);
const auto sys_time_start_update_cell = std::time(nullptr);
printout("update_grid_cell: working on cell %d before timestep %d titeration %d...\n", mgi, nts, titer);
// Update current mass density of cell
grid::set_rho(nonemptymgi, grid::get_rho_tmin(mgi) / pow(tratmid, 3));
// Update elemental abundances with radioactive decays
decay::update_abundances(nonemptymgi, nts, globals::timesteps[nts].mid);
nonthermal::calculate_deposition_rate_density(nonemptymgi, nts, heatingcoolingrates);
if (globals::opacity_case == 6) {
grid::calculate_kappagrey();
}
const double estimator_normfactor = 1 / deltaV / deltat / globals::nprocs;
const double estimator_normfactor_over4pi = ONEOVER4PI * estimator_normfactor;
if (globals::opacity_case < 4) {
// various forms of grey opacity
grid::modelgrid[nonemptymgi].thick = 1;
if (globals::opacity_case == 3) {
if (grid::get_rho(nonemptymgi) > globals::rho_crit) {
grid::set_kappagrey(nonemptymgi, globals::opcase3_normal * (0.9 * grid::get_ffegrp(mgi) + 0.1) *
globals::rho_crit / grid::get_rho(nonemptymgi));
} else {
grid::set_kappagrey(nonemptymgi, globals::opcase3_normal * (0.9 * grid::get_ffegrp(mgi) + 0.1));
}
}
}
if (nts == globals::timestep_initial && titer == 0) {
// For the initial timestep, temperatures have already been assigned
// either by trapped energy release calculation, or reading from gridsave file
if (USE_LUT_PHOTOION && !globals::simulation_continued_from_saved) {
// Determine renormalisation factor for corrected photoionization cross-sections
std::fill_n(globals::corrphotoionrenorm + (nonemptymgi * globals::nbfcontinua_ground),
globals::nbfcontinua_ground, 1.);
}
// W == 1 indicates that this modelgrid cell was treated grey in the
// last timestep. Therefore it has no valid Gamma estimators and must
// be treated in LTE at restart.
if (grid::modelgrid[nonemptymgi].thick != 1 && grid::get_W(nonemptymgi) == 1) {
printout(
"force modelgrid cell %d to grey/LTE thick = 1 for update grid since existing W == 1. (will not have "
"gamma estimators)\n",
mgi);
grid::modelgrid[nonemptymgi].thick = 1;
}
printout("lte_iteration %d\n", globals::lte_iteration ? 1 : 0);
printout("mgi %d modelgrid.thick: %d (during grid update)\n", mgi, grid::modelgrid[nonemptymgi].thick);
for (int element = 0; element < get_nelements(); element++) {
calculate_cellpartfuncts(nonemptymgi, element);
}
if (!globals::simulation_continued_from_saved) {
calculate_ion_balance_nne(nonemptymgi);
}
} else {
// For all other timesteps temperature corrections have to be applied
// we have to calculate the electron density
// and all the level populations
// Normalise estimators and make sure that they are finite.
// Then update T_R and W using the estimators.
// (This could in principle also be done for empty cells)
const auto sys_time_start_temperature_corrections = std::time(nullptr);
radfield::normalise_J(nonemptymgi, estimator_normfactor_over4pi); // this applies normalisation to the fullspec J
// this stores the factor that will be applied later for the J bins but not fullspec J
radfield::set_J_normfactor(nonemptymgi, estimator_normfactor_over4pi);
#ifdef DO_TITER
radfield::titer_J(mgi);
#endif
if constexpr (TRACK_ION_STATS) {
stats::normalise_ion_estimators(nonemptymgi, deltat, deltaV);
}
// lte_iteration really means either ts 0 or nts < globals::num_lte_timesteps
if (globals::lte_iteration || grid::modelgrid[nonemptymgi].thick == 1) {
// LTE mode or grey mode (where temperature doesn't matter but is calculated anyway)
const double T_J = radfield::get_T_J_from_J(nonemptymgi);
grid::set_TR(nonemptymgi, T_J);
grid::set_Te(nonemptymgi, T_J);
grid::set_TJ(nonemptymgi, T_J);
grid::set_W(nonemptymgi, 1);
if constexpr (USE_LUT_PHOTOION) {
std::fill_n(globals::corrphotoionrenorm + (nonemptymgi * globals::nbfcontinua_ground),
globals::nbfcontinua_ground, 1.);
}
for (int element = 0; element < get_nelements(); element++) {
calculate_cellpartfuncts(nonemptymgi, element);
}
calculate_ion_balance_nne(nonemptymgi);
} else {
// not lte_iteration and not a thick cell
// non-pure-LTE timesteps with T_e from heating/cooling
radfield::normalise_nuJ(nonemptymgi, estimator_normfactor_over4pi);
globals::ffheatingestimator[nonemptymgi] *= estimator_normfactor;
globals::colheatingestimator[nonemptymgi] *= estimator_normfactor;
#ifdef DO_TITER
radfield::titer_nuJ(mgi);
titer_average_estimators(mgi);
#endif
update_gamma_corrphotoionrenorm_bfheating_estimators(nonemptymgi, estimator_normfactor);
// Get radiation field parameters (T_J, T_R, W, and bins if enabled) out of the
// full-spectrum and binned J and nuJ estimators
radfield::fit_parameters(nonemptymgi, nts);
solve_Te_nltepops(nonemptymgi, nts, nts_prev, heatingcoolingrates);
}
printout("Temperature/NLTE solution for cell %d timestep %d took %ld seconds\n", mgi, nts,
std::time(nullptr) - sys_time_start_temperature_corrections);