ion_photo.cpp

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/* This file is part of Cloudy and is copyright (C)1978-2022 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */
/*ion_photo fill array PhotoRate with photoionization rates for heavy elements */
#include "cddefines.h"
#include "yield.h"
#include "heavy.h"
#include "opacity.h"
#include "thermal.h"
#include "conv.h"
#include "grainvar.h"
#include "elementnames.h"
#include "ionbal.h"
#include "phycon.h"
#include "hmi.h"
#include "rfield.h"
#include "atoms.h"
#include "iso.h"
#include "oxy.h"
#include "atmdat.h"
#include "fe.h"
#include "gammas.h"
#include "mole.h"
#include "freebound.h"
#include "dense.h"
#include "taulines.h"

void ion_photo(
        /* nelem is atomic number on C scale, 0 for H */
        long int nelem , 
        /* debugging flag to turn on print */
        bool lgPrintIt )
{
        long int ion, 
          iphi, 
          iplow, 
          ipop, 
          limit_hi, 
          limit_lo,
          ns;

        DEBUG_ENTRY( "ion_photo()" );

        /* IonLow(nelem) and IonHigh(nelem) are bounds for evaluation*/

        /*begin sanity checks */
        ASSERT( nelem < LIMELM );
        ASSERT( dense.IonLow[nelem] >= 0 );
        ASSERT( dense.IonLow[nelem] <= dense.IonHigh[nelem] );
        ASSERT( dense.IonHigh[nelem] <= nelem + 1);
        /*end sanity checks */

        /* NB - in following, nelem is on c scale, so is 29 for Zn */

        /* min since iso-like atom rates produced in iso_photo.
         * IonHigh and IonLow range from 0 to nelem+1, but for photo rates
         * we want 0 to nelem since cannot destroy fully stripped ion.  
         * since iso-seq done elsewhere, want to actually do IonHigh-xxx.*/
        /* >>chng 00 dec 07, logic on limit_hi now precisely identical to ion_solver */
        /* >>chng 02 mar 31, change limit_hi to < in loop (had been <=) and
         * also coded for arbitrary number of iso sequences */
        /*limit_hi = MIN2(nelem,dense.IonHigh[nelem]);
        limit_hi = MIN2(nelem-2,dense.IonHigh[nelem]-1);*/
        limit_hi = MIN2( dense.IonHigh[nelem] , nelem+1-NISO );

        /* >>chng 03 sep 26, always do atom itself since may be needed for molecules */
        limit_hi = MAX2( 1 , limit_hi );

        /* when grains are present want to use atoms as lower bound to number of stages of ionization,
         * since atomic rates needed for species within grains */
        if( !conv.nPres2Ioniz && gv.lgDustOn() )
        {
                limit_lo = 0;
        }
        else
        {
                limit_lo = dense.IonLow[nelem];
        }

        /* >>chng 01 dec 11, lower bound now limit_lo */
        /* loop over all ions for this element */
        /* >>chng 02 mar 31, now ion < limit_hi not <= */
        for( ion=limit_lo; ion < limit_hi; ion++ )
        {
                /* loop over all shells for this ion */
                for( ns=0; ns < Heavy.nsShells[nelem][ion]; ns++ )
                {
                        /* always reevaluate the outer shell, and all shells if lgRedoStatic is set */
                        if( (ns==(Heavy.nsShells[nelem][ion]-1) || opac.lgRedoStatic) )
                        {
                                /* option to redo the rates only on occasion */
                                iplow = opac.ipElement[nelem][ion][ns][0];
                                iphi = opac.ipElement[nelem][ion][ns][1];
                                ipop = opac.ipElement[nelem][ion][ns][2];

                                t_phoHeat photoHeat;

                                /* compute the photoionization rate, ionbal.lgPhotoIoniz_On is 1, set 0
                                 * with "no photoionization" command */
                                ionbal.PhotoRate_Shell[nelem][ion][ns][0] =
                                        GammaK(iplow,iphi,
                                        ipop,t_yield::Inst().elec_eject_frac(nelem,ion,ns,0),
                                        &photoHeat )*ionbal.lgPhotoIoniz_On;

                                /* these three lines must be kept parallel with the lines
                                 * in GammaK ion*/

                                /* the heating rate */
                                ionbal.PhotoRate_Shell[nelem][ion][ns][1] = photoHeat.HeatLowEnr*ionbal.lgPhotoIoniz_On;
                                ionbal.PhotoRate_Shell[nelem][ion][ns][2] = photoHeat.HeatHiEnr*ionbal.lgPhotoIoniz_On;
                        }
                }

                /* add on compton recoil ionization for atoms to outer shell */
                /* >>chng 02 mar 24, moved here from ion_solver */
                /* this is the outer shell */
                ns = (Heavy.nsShells[nelem][ion]-1);
                /* this must be moved to photoionize and have code parallel to iso_photo code */
                ionbal.PhotoRate_Shell[nelem][ion][ns][0] += ionbal.CompRecoilIonRate[nelem][ion];
                /* add the heat as secondary-ionization capable heating */
                ionbal.PhotoRate_Shell[nelem][ion][ns][2] += ionbal.CompRecoilHeatRate[nelem][ion];
        }

        /* option to print information about these rates for this element */
        if( lgPrintIt )
        {
                /* option to print rates for particular shell */
                ns = 5;
                ion = 1;
                GammaPrt(
                  opac.ipElement[nelem][ion][ns][0], 
                  opac.ipElement[nelem][ion][ns][1], 
                  opac.ipElement[nelem][ion][ns][2], 
                  ioQQQ, /* io unit we will write to */
                  ionbal.PhotoRate_Shell[nelem][ion][ns][0], 
                  0.05);

                /* outer loop is from K to most number of shells present in atom */
                for( ns=0; ns < Heavy.nsShells[nelem][0]; ns++ )
                {
                        fprintf( ioQQQ, "\n %s", elementnames.chElementNameShort[nelem] );
                        fprintf( ioQQQ, " %s" , Heavy.chShell[ns]);
                        /* MB hydrogenic photo rate may not be included in beow */
                        for( ion=0; ion < dense.IonHigh[nelem]; ion++ )
                        {
                                if( Heavy.nsShells[nelem][ion] > ns )
                                {
                                        fprintf( ioQQQ, " %8.1e", ionbal.PhotoRate_Shell[nelem][ion][ns][0] );
                                }
                                else
                                {
                                        break;
                                }
                        }
                }
                fprintf(ioQQQ,"\n");
        }

        /* Ly-alpha photoionization of Ca+
         * valence shell is reevaluated by ion_photo on every call, so this does not double count */
        if( nelem == ipCALCIUM )
        {

                long id_Ca2;

                if( (id_Ca2 = atmdat.ipSpecIon[nelem][1]) < 0 )
                {
                        return;
                }

                // H I Lya OTS rates
                double hlgam = rfield.otslin[ iso_sp[ipH_LIKE][ipHYDROGEN].trans(ipH2p,ipH1s).ipCont() -1];
                double PhotoRate5 = 1.7e-18*hlgam,
                PhotoRate4 = 8.4e-19*hlgam,
                PhotoRate3 = 7.0e-18*hlgam,
                PhotoRate2 = 4.8e-18*hlgam;

                realnum dstCala = (realnum)(dBaseStates[id_Ca2][4].Pop()*PhotoRate5 +
                                dBaseStates[id_Ca2][3].Pop()*PhotoRate4);
                realnum dCaf12 = (realnum)((dBaseStates[id_Ca2][2].Pop()*PhotoRate3 +
                                dBaseStates[id_Ca2][1].Pop()*PhotoRate2)*2.31e-12);

                double denseCa2 = 0.;
                for( long i = 0; i < dBaseSpecies[id_Ca2].numLevels_local; ++i)
                {
                        denseCa2 += dBaseStates[id_Ca2][i].Pop();
                }

                /* total rate Lalpha destroys CaII,
                 * this is only used in ioncali to increase ionization rate by
                 * adding it to the ct vector */
                if( denseCa2 > 0. )
                {
                        dstCala = (realnum)(
                                (dstCala + dCaf12/2.31e-12)/denseCa2);
                        {
                                /*@-redef@*/
                                enum {DEBUG_LOC=false};
                                /*@+redef@*/
                                if( DEBUG_LOC )
                                {
                                        fprintf(ioQQQ," hlgam is %e\n", hlgam);
                                }
                        }
                }
                else
                {
                        dstCala = 0.;
                }

                long ns = 6, ion = 1;
                ionbal.PhotoRate_Shell[nelem][ion][ns][0] += dstCala;
        }

        if( nelem == ipCARBON )
        {
                /* >>chng 05 aug 10, add Leiden hack here to get same C0 photo rate
                 * as UMIST - negates difference in grain opacities */
                if(mole_global.lgLeidenHack)
                {
                        int nelem=ipCARBON , ion=0 , ns=2;
                        ionbal.PhotoRate_Shell[nelem][ion][ns][0] =
                                (hmrate4((1e-10)*3.0,0,0,phycon.te)*(hmi.UV_Cont_rel2_Habing_TH85_face*
                                exp(-(3.0*rfield.extin_mag_V_point))/1.66));
                        /* heating rates */
                        ionbal.PhotoRate_Shell[nelem][ion][ns][1] = 0.;
                        ionbal.PhotoRate_Shell[nelem][ion][ns][2] = 0.;
                }
        }

        if( nelem == ipNITROGEN )
        {
                /* photoionization from 2D of NI*/
                t_phoHeat photoHeat;

                long id_n1;
                double pop1 = 0., pop2 = 0.;

                double denseN1 = 0.;

                if( (id_n1 = atmdat.ipSpecIon[nelem][0]) >= 0 )
                {

                        for( long i = 0; i < dBaseSpecies[id_n1].numLevels_local; ++i)
                        {
                                denseN1 += dBaseStates[id_n1][i].Pop();
                        }

                        if( denseN1 > SMALLFLOAT )
                        {
                                pop1 = dBaseStates[id_n1][1].Pop();
                                pop2 = dBaseStates[id_n1][2].Pop();

                                atoms.p2nit = (realnum)(pop1+pop2)/denseN1;
                                // photo rate, population atoms.p2nit evaluated in cooling
                                atoms.d5200r = (realnum)GammaK(opac.in1[0],opac.in1[1],opac.in1[2],1.,&photoHeat);
                                /* valence shell photoionization, followed by heating; [0][6] => atomic nitrogen */
                                ionbal.PhotoRate_Shell[ipNITROGEN][0][2][0] = ionbal.PhotoRate_Shell[ipNITROGEN][0][2][0]*
                                  (1. - atoms.p2nit) + atoms.p2nit*atoms.d5200r;
                                ionbal.PhotoRate_Shell[ipNITROGEN][0][2][1] = ionbal.PhotoRate_Shell[ipNITROGEN][0][2][1]*
                                  (1. - atoms.p2nit) + photoHeat.HeatNet*atoms.p2nit;
                        }
                        else
                        {
                                atoms.p2nit = 0.;
                                atoms.d5200r = 0.;
                        }
                }
                else
                {
                        atoms.p2nit = 0.;
                        atoms.d5200r = 0.;
                }
        }

        if ( nelem == ipMAGNESIUM )
        {
                if( dense.IonLow[ipMAGNESIUM] <= 1 )
                {

                        long id_mg2;
                        double pop1 = 0., pop2 = 0.;

                        double denseMg2 = 0.;

                        if( (id_mg2 = atmdat.ipSpecIon[nelem][1]) >= 0 )
                        {

                                for( long i = 0; i < dBaseSpecies[id_mg2].numLevels_local; ++i)
                                {
                                        denseMg2 += dBaseStates[id_mg2][i].Pop();
                                }

                                if( denseMg2 > SMALLFLOAT )
                                {
                                        pop1 = dBaseStates[id_mg2][1].Pop();
                                        pop2 = dBaseStates[id_mg2][2].Pop();

                                        atoms.popMg2 = (realnum)(pop1+pop2)/denseMg2;

                                        t_phoHeat dummy;
                                        /* photoionization from excited upper state of 2798 */
                                        double rmg2l = GammaK(opac.ipmgex,
                                        iso_sp[ipH_LIKE][ipHYDROGEN].fb[0].ipIsoLevNIonCon,opac.ipOpMgEx,1., &dummy );
                                        ionbal.PhotoRate_Shell[ipMAGNESIUM][1][3][0] += rmg2l*atoms.popMg2;

                                        if( ionbal.PhotoRate_Shell[ipMAGNESIUM][1][3][0] > 1e-30 )
                                        {
                                                /* remember max relative photoionization rate for possible comment */
                                                atoms.xMg2Max = (realnum)(MAX2(atoms.xMg2Max,rmg2l*atoms.popMg2/
                                                                ionbal.PhotoRate_Shell[ipMAGNESIUM][1][3][0]));
                                        }
                                }
                                else
                                {
                                        atoms.xMg2Max = 0.;
                                        atoms.popMg2 = 0.;
                                }
                        }
                        else
                        {
                                atoms.xMg2Max = 0.;
                                atoms.popMg2 = 0.;
                        }
                }
                else
                {
                        atoms.xMg2Max = 0.;
                        atoms.popMg2 = 0.;
                }
        }

        if( nelem == ipOXYGEN )
        {
                t_phoHeat dummy;

                /* O++ */
                oxy.poiii2Max = 0.;
                oxy.poiii3Max = 0.;
                oxy.poiii2 = 0.;
                oxy.poiii3 = 0.;
                oxy.r4363Max = 0.;
                oxy.r5007Max = 0.;
                oxy.d5007r = 0.;

                /* neutral O */
                oxy.poiexc = 0.;
                oxy.poimax = 0.;
                oxy.d6300 = 0.;

                /* other transitions */
                oxy.s3727 = 0.;
                oxy.s7325 = 0.;
                oxy.AugerO3 = 0.;


                /* oxygen, atomic number 8 */
                if( !dense.lgElmtOn[ipOXYGEN] )
                {
                        thermal.setHeating(7,9,0.);
                        return;
                }

                long id_o3, id_o1;;
                if( (id_o3 = atmdat.ipSpecIon[nelem][2]) >= 0 )
                {
                        double  denseO3 = 0.;
                        for( long i = 0; i < dBaseSpecies[id_o3].numLevels_local; ++i)
                        {
                                denseO3 += dBaseStates[id_o3][i].Pop();
                        }
                        if( denseO3 > SMALLFLOAT )
                        {
                                oxy.poiii3 = dBaseStates[id_o3][4].Pop()/denseO3;
                                oxy.poiii2 = dBaseStates[id_o3][3].Pop()/denseO3;

                                double  denseO3_First3 = (dBaseStates[id_o3][0].Pop() +
                                                dBaseStates[id_o3][1].Pop() +
                                                dBaseStates[id_o3][2].Pop())/denseO3;

                                ASSERT(oxy.poiii3 <= 1. && oxy.poiii3 >= 0.);
                                ASSERT(oxy.poiii2 <= 1. && oxy.poiii2 >= 0.);

                                /* photoionization from O++ 1D
                                 *
                                 * estimate gamma function by assuming no frequency dependence
                                 * betwen 1D and O++3P edge */
                                /* destroy upper level of OIII 5007*/
                                oxy.d5007r = (realnum)(GammaK(opac.ipo3exc[0],opac.ipo3exc[1],
                                  opac.ipo3exc[2] , 1., &dummy ));

                                /* destroy upper level of OIII 4363*/
                                realnum oxy_d4363 = (realnum)(GammaK(opac.ipo3exc3[0],opac.ipo3exc3[1],
                                  opac.ipo3exc3[2] , 1., &dummy ));

                                /* photoionization from excited states */
                                /* doubly ionized oxygen destruction */
                                ionbal.PhotoRate_Shell[ipOXYGEN][2][2][0] = ionbal.PhotoRate_Shell[ipOXYGEN][2][2][0]*
                                  denseO3_First3 + oxy.d5007r*oxy.poiii2 + oxy_d4363*oxy.poiii3;

                                if( ionbal.PhotoRate_Shell[ipOXYGEN][2][2][0] > 1e-30 && dense.IonLow[ipOXYGEN] <= 2 )
                                {
                                        if( (oxy.d5007r*oxy.poiii2 + oxy_d4363*oxy.poiii3)/
                                          ionbal.PhotoRate_Shell[ipOXYGEN][2][2][0] > (oxy.r4363Max +
                                          oxy.r5007Max) )
                                        {
                                                oxy.poiii2Max = (realnum)(oxy.d5007r*oxy.poiii2/ionbal.PhotoRate_Shell[ipOXYGEN][2][2][0]);
                                                oxy.poiii3Max = (realnum)(oxy_d4363*oxy.poiii3/ionbal.PhotoRate_Shell[ipOXYGEN][2][2][0]);
                                        }
                                        oxy.r4363Max = (realnum)(MAX2(oxy.r4363Max,oxy_d4363));
                                        oxy.r5007Max = (realnum)(MAX2(oxy.r5007Max,oxy.d5007r));
                                }
                        }
                }

                if( (id_o1 = atmdat.ipSpecIon[nelem][0]) >= 0 )
                {
                        double denseO1 = 0.;
                        for( long i = 0; i < dBaseSpecies[id_o1].numLevels_local; ++i)
                        {
                                denseO1 += dBaseStates[id_o1][i].Pop();
                        }

                        if( denseO1 > SMALLFLOAT )
                        {
                                double  denseO1_First3 = (dBaseStates[id_o1][0].Pop() +
                                                dBaseStates[id_o1][1].Pop() +
                                                dBaseStates[id_o1][2].Pop())/denseO1;

                                oxy.poiexc = dBaseStates[id_o1][3].Pop()/denseO1;
                                ASSERT(oxy.poiexc <= 1. && oxy.poiexc >= 0.);

                                /* destroy upper level of OI 6300*/
                                oxy.d6300 = (realnum)(GammaK(opac.ipo1exc[0],opac.ipo1exc[1],
                                  opac.ipo1exc[2] , 1., &dummy ));

                                /* photoionization from excited states */
                                /* neutral oxygen destruction */
                                ionbal.PhotoRate_Shell[ipOXYGEN][0][2][0] = ionbal.PhotoRate_Shell[ipOXYGEN][0][2][0]*
                                  denseO1_First3 + oxy.d6300*oxy.poiexc;

                                /* ct into excited states */
                                if( dense.IonLow[ipOXYGEN] <= 0 && (ionbal.PhotoRate_Shell[ipOXYGEN][0][2][0] +
                                  atmdat.CharExcIonOf[ipHYDROGEN][ipOXYGEN][0]*dense.xIonDense[ipHYDROGEN][1]) > 1e-30 )
                                {
                                        oxy.poimax = (realnum)(MAX2(oxy.poimax,oxy.d6300*oxy.poiexc/
                                          (ionbal.PhotoRate_Shell[ipOXYGEN][0][2][0]+
                                          atmdat.CharExcIonOf[ipHYDROGEN][ipOXYGEN][0]* dense.xIonDense[ipHYDROGEN][1])));
                                }
                        }
                }

                /* save atomic oxygen photodestruction rate for 3727 creation */
                if( dense.IonLow[ipOXYGEN] == 0 && oxy.i2d < rfield.nflux )
                {
                        oxy.s3727 = (realnum)(GammaK(oxy.i2d,oxy.i2p,opac.iopo2d , 1., &dummy ));

                        long int iup = MIN2(iso_sp[ipH_LIKE][1].fb[0].ipIsoLevNIonCon,rfield.nflux);
                        oxy.s7325 = (realnum)(GammaK(oxy.i2d,iup,opac.iopo2d , 1., &dummy ));

                        oxy.s7325 -= oxy.s3727;
                        oxy.s3727 = oxy.s3727 + oxy.s7325;

                        /* ratio of cross sections */
                        oxy.s7325 *= 0.66f;
                }

                oxy.AugerO3 = (realnum)ionbal.PhotoRate_Shell[ipOXYGEN][0][0][0];

                oxy.s3727 *= dense.xIonDense[ipOXYGEN][0];
                oxy.s7325 *= dense.xIonDense[ipOXYGEN][0];
                oxy.AugerO3 *= dense.xIonDense[ipOXYGEN][0];
        }

        if( nelem == ipIRON )
        {
                if( !dense.lgElmtOn[ipIRON] )
                {
                        fe.fekcld = 0.;
                        fe.fekhot = 0.;
                        fe.fegrain = 0.;
                }
                else
                {
                        const int NDIM = ipIRON+1;

                        static const double fyield[NDIM+1] = {.34,.34,.35,.35,.36,.37,.37,.38,.39,.40,
                          .41,.42,.43,.44,.45,.46,.47,.47,.48,.48,.49,.49,.11,.75,0.,0.,0.};

                        long int i, limit, limit2;
                        /* total fluorescence production of K-alpha
                         * "cold" iron has M-shell electrons, up to Fe 18 */
                        fe.fekcld = 0.;
                        limit = MIN2(18,dense.IonHigh[ipIRON]);

                        for( i=dense.IonLow[ipIRON]; i < limit; i++ )
                        {
                                ASSERT( i < NDIM + 1 );
                                fe.fekcld +=
                                        (realnum)(ionbal.PhotoRate_Shell[ipIRON][i][0][0]*dense.xIonDense[ipIRON][i]*
                                  fyield[i]);
                        }

                        /* same sum for hot iron, do not include one and two electron Fe */
                        fe.fekhot = 0.;
                        limit = MAX2(18,dense.IonLow[ipIRON]);

                        limit2 = MIN2(ipIRON-1,dense.IonHigh[ipIRON]);
                        ASSERT( limit2 <= LIMELM + 1 );

                        for( i=limit; i < limit2; i++ )
                        {
                                ASSERT( i < NDIM + 1 );
                                fe.fekhot +=
                                        (realnum)(ionbal.PhotoRate_Shell[ipIRON][i][0][0]*dense.xIonDense[ipIRON][i]*
                                  fyield[i]);
                        }

                        /* Fe Ka from grains - Fe in grains assumed to be atomic
                         * gv.elmSumAbund[ipIRON] is number density of iron added over all grain species */
                        i = 0;
                        /* fyield is 0.34 for atomic fe */
                        fe.fegrain = ( gv.lgWD01 ) ? 0.f : (realnum)(ionbal.PhotoRate_Shell[ipIRON][i][0][0]*fyield[i]*
                                                 gv.elmSumAbund[ipIRON]);
                }
        }

        return;
}