opacity_addtotal.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 */
/*OpacityAddTotal derive total opacity for this position,
 * called by ConvBase */
#include "cddefines.h"
#include "iso.h"
#include "ipoint.h"
#include "grainvar.h"
#include "ca.h"
#include "rfield.h"
#include "oxy.h"
#include "h2.h"
#include "hmi.h"
#include "atoms.h"
#include "conv.h"
#include "ionbal.h"
#include "trace.h"
#include "phycon.h"
#include "opacity.h"
#include "mole.h"
#include "freebound.h"
#include "dense.h"
#include "atmdat_gaunt.h"
#include "cool_eval.h"

void OpacityAddTotal(void)
{
        long int i, 
          ion,
          ipHi,
          ipISO,
          ipop,
          limit,
          low,
          n; 
        double DepartCoefInv ,
          fac, 
          sum;
        realnum SaveOxygen1 , 
                SaveCarbon1;

        DEBUG_ENTRY( "OpacityAddTotal()" );

        /* OpacityZero will zero out scattering and absorption opacities,
         * and set OldOpacSave to opac to save it */
        OpacityZero();

        /* free electron scattering opacity, Compton recoil energy loss */
        for( i=0; i < rfield.nflux; i++ )
        {
                /* scattering part of total opacity */
                opac.opacity_sct[i] += opac.OpacStack[i-1+opac.iopcom]*
                  dense.eden;
        }

        /* opacity due to Compton bound recoil ionization */
        for( long nelem=ipHYDROGEN; nelem<LIMELM; ++nelem )
        {
                if( dense.lgElmtOn[nelem] )
                { 
                        for( ion=0; ion<nelem+1; ++ion )
                        {
                                realnum factor = dense.xIonDense[nelem][ion];
                                /*>>chng 05 nov 26, add molecular hydrogen assuming same
                                 * as two free hydrogen atoms - hence mult density by two
                                 *>>KEYWORD     H2 bound Compton ionization */
                                if( nelem==ipHYDROGEN )
                                        factor += hmi.H2_total*2.f;
                                if( factor > 0. )
                                {
                                        // loop_min and loop_max are needed to work around a bug in icc 10.0
                                        long loop_min = ionbal.ipCompRecoil[nelem][ion]-1;
                                        long loop_max = rfield.nflux;
                                        /* ionbal.nCompRecoilElec number of electrons in valence shell
                                         * that can compton recoil ionize */
                                        factor *= ionbal.nCompRecoilElec[nelem-ion];
                                        for( i=loop_min; i < loop_max; i++ )
                                        {
                                                /* add in bound hydrogen electron scattering, treated as absorption */
                                                opac.opacity_abs[i] += opac.OpacStack[i-1+opac.iopcom]*factor;
                                        }
                                }
                        }
                }
        }

        /* opacity due to pair production - does not matter what form these
         * elements are in */
        sum = dense.gas_phase[ipHYDROGEN] + 4.*dense.gas_phase[ipHELIUM];
        OpacityAdd1Subshell(opac.ioppr,opac.ippr,rfield.nflux,(realnum)sum,'s');

        // only update ee brems spectrum when temperature changes
        // the electron density dependence is explicitly factored in further below
        if( !fp_equal( phycon.te, opac.eeFreeFreeTemp ) )
        {
                eeBremsSpectrum( phycon.te, rfield.eeBremsDif, opac.eeFreeFreeOpacity );
                opac.eeFreeFreeTemp = phycon.te;
        }

        /* free free brems emission for all ions */

        /* Precomputed opacity value in OpacStack is inflated by 30 dex to avoid underflows;
         * deflation by 1e-30 corrects for that. */
        double bfac = 1e-30 * dense.eden / phycon.sqrte;
        /* >>chng 02 jul 21, use full set of ions and gaunt factor */
        /* gaunt factors depend only on photon energy and ion charge, so do
         * sum of ions here before entering into loop over photon energy */
        t_brems_den bsum;
        t_gaunt::Inst().brems_sum_ions(bsum);
        // there is no need to keep these separate here...
        bsum.den_ion[1] += bsum.den_Hp + bsum.den_Hep;
        bsum.den_ion[2] += bsum.den_Hepp;

        for( i=0; i < rfield.nflux; i++ )
                opac.FreeFreeOpacity[i] = 0.;

        t_gaunt::Inst().brems_opac( -1, phycon.te, bfac*bsum.den_Hm, opac.FreeFreeOpacity );
        for( ion=1; ion < LIMELM+1; ++ion )
                if( bsum.den_ion[ion] > 0. )
                        t_gaunt::Inst().brems_opac( ion, phycon.te, bfac*bsum.den_ion[ion], opac.FreeFreeOpacity );

        for( i=0; i < rfield.nflux; i++ )
        {
                if( rfield.ContBoltz[i] < 0.995 )
                        opac.FreeFreeOpacity[i] *= opac.OpacStack[i-1+opac.ipBrems]*(1. - rfield.ContBoltz[i]);
                else
                        opac.FreeFreeOpacity[i] *= opac.OpacStack[i-1+opac.ipBrems]*rfield.anu(i)*TE1RYD/phycon.te;
                opac.opacity_abs[i] += opac.FreeFreeOpacity[i] + pow2(dense.eden)*opac.eeFreeFreeOpacity[i];
        }

        /* H minus absorption, with correction for stimulated emission */
        if( hmi.hmidep > SMALLFLOAT )
        {
                DepartCoefInv = 1./hmi.hmidep;
        }
        else
        {
                /* the hmidep departure coef can become vastly small in totally
                 * neutral gas (no electrons) */
                DepartCoefInv = 1.;
        }

        limit = iso_sp[ipHE_LIKE][ipHELIUM].fb[0].ipIsoLevNIonCon;
        if(limit > rfield.nflux)
                limit = rfield.nflux;

        const molezone *MHm = findspecieslocal("H-"); 
        for( i=hmi.iphmin-1; i < limit; i++ )
        {
                double factor;
                factor = 1. - rfield.ContBoltz[i]*DepartCoefInv;
                if(factor > 0)
                        opac.opacity_abs[i] += opac.OpacStack[i-hmi.iphmin+opac.iphmop]*
                                MHm->den*factor;
        }

        /* H2P h2plus bound free opacity */
        {
                const molezone *MH2p = findspecieslocal("H2+");
                limit = opac.ih2pnt[1]; 
                if(limit > rfield.nflux)
                        limit = rfield.nflux;
                double frac = MAX2( 0., 1.-hmi.h2plus_exc_frac );
                for( i=opac.ih2pnt[0]-1; i < limit; i++ )
                {
                        opac.opacity_abs[i] += MH2p->den*frac*opac.OpacStack[i-opac.ih2pnt[0]+
                          opac.ih2pof];
                        ASSERT( !isnan( opac.opacity_abs[i] ) );
                }

                frac = hmi.h2plus_exc_frac;
                limit = opac.ih2pnt_ex[1]; 
                if(limit > rfield.nflux)
                        limit = rfield.nflux;
                for( i=opac.ih2pnt_ex[0]-1; i < limit; i++ )
                {
                        opac.opacity_abs[i] += MH2p->den*frac*opac.OpacStack[i-opac.ih2pnt_ex[0]+
                          opac.ih2pof_ex];
                        ASSERT( !isnan( opac.opacity_abs[i] ) );
                }
        }

        /* H2 continuum dissociation opacity */
        for( diatom_iter diatom = diatoms.begin(); diatom != diatoms.end(); ++diatom )
        {
                if( (*diatom)->lgEnabled && mole_global.lgStancil )
                {
                        for( vector< diss_tran >::iterator tran = (*diatom)->Diss_Trans.begin(); tran != (*diatom)->Diss_Trans.end(); ++tran )
                        {
                                long lower_limit = ipoint(tran->energies[0]);
                                long upper_limit = ipoint(tran->energies.back());
                                upper_limit = MIN2( upper_limit, rfield.nflux-1 );
                                for(i = lower_limit; i <= upper_limit; ++i)
                                {
                                        opac.opacity_abs[i] += (*diatom)->MolDissocOpacity( *tran, rfield.anu(i));
                                }
                        }
                }
        }

        /* get total population of hydrogen ground to do Rayleigh scattering */
        if( dense.xIonDense[ipHYDROGEN][1] <= 0. )
        {
                fac = dense.xIonDense[ipHYDROGEN][0];
        }
        else
        {
                fac = iso_sp[ipH_LIKE][ipHYDROGEN].st[ipH1s].Pop();
        }

        /* Ly a damp wing opac (Rayleigh scattering) */
        limit = iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH1s].ipIsoLevNIonCon;
        if(limit > rfield.nflux)
                limit = rfield.nflux;
        for( i=0; i < limit; i++ )
        {
                opac.opacity_sct[i] += (fac*opac.OpacStack[i-1+opac.ipRayScat]);
        }

         /* remember largest correction for stimulated emission */
        if( iso_sp[ipH_LIKE][ipHYDROGEN].st[ipH1s].DepartCoef() > 1e-30 && !conv.lgSearch )
        {
                realnum factor;
                factor = (realnum)(rfield.ContBoltz[iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH1s].ipIsoLevNIonCon-1]/iso_sp[ipH_LIKE][ipHYDROGEN].st[ipH1s].DepartCoef());
                if(opac.stimax[0] < factor)
                        opac.stimax[0] = factor;
        }

        if( iso_sp[ipH_LIKE][ipHYDROGEN].st[ipH2p].DepartCoef() > 1e-30 && !conv.lgSearch )
        {
                realnum factor;
                factor = (realnum)(rfield.ContBoltz[iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH2p].ipIsoLevNIonCon-1]/iso_sp[ipH_LIKE][ipHYDROGEN].st[ipH2p].DepartCoef());
                if(opac.stimax[1] < factor)
                        opac.stimax[1] = factor;
        }

#       if 0
        /* check whether hydrogen or Helium singlets mased, if not in search mode */
        if( !conv.lgSearch )
        {
                if( iso_sp[ipH_LIKE][ipHYDROGEN].trans(ipH2p,ipH1s).PopOpc() < 0. )
                {
                        hydro.lgHLyaMased = true;
                }
        }
#       endif

        /* >>chng 05 nov 25, use Yan et al. H2 photo cs
         * following reference gives cross section for all energies
         * >>refer      H2      photo cs        Yan, M., Sadeghpour, H.R., & Dalgarno, A., 1998, ApJ, 496, 1044 
         * Wilms, J., Allen, A., & McCray, R. 2000, ApJ, 542, 914 */
        /* >>chng 02 jan 16, approximate inclusion of H_2 photoelectric opacity 
         * include H_2 in total photoelectric opacity as twice H0 cs */
        /* set lower and upper limits to this range */
        /*>>KEYWORD     H2      photoionization opacity */
        low = h2.ip_photo_opac_thresh;
        ipHi = rfield.nflux_with_check;
        ipop = h2.ip_photo_opac_offset;
        /* OpacityAdd1Subshell just returns for static opacities if opac.lgRedoStatic not set*/
        /* >>chng 05 nov 27, change on nov 25 had left 2*density from H0, so
         * twice the H2 density was used -       * also changed to static opacity 
         * this assumes that all v,J levels contribute the same opacity */
        OpacityAdd1Subshell( ipop , low , ipHi , hmi.H2_total , 's' );

        /*>>KEYWORD     CO photoionization opacity */
        /* include photoionization of CO - assume C and O in CO each have 
         * same photo cs as atom - this should only be significant in highly
         * shielded regions where only very hard photons penetrate 
         * also H2O condensed onto grain surfaces - very important deep in cloud */
        SaveOxygen1 = dense.xIonDense[ipOXYGEN][0];
        SaveCarbon1 = dense.xIonDense[ipCARBON][0];
        /* atomic C and O will include CO during the heating sum loop */
        fixit("CO opacity hack breaks the invariant for total mass");
                                                /*
                                                * In any case, is CO the only species which contributes?
                                                * -- might expect all other molecular species to do so,
                                                * i.e. the item added should perhaps be
                                                * dense.xMolecules[nelem]) -- code duplicated in heatsum
                                                */
        dense.xIonDense[ipOXYGEN][0] += (realnum) (findspecieslocal("CO")->den + findspecieslocal("H2Ogrn")->den);
        dense.xIonDense[ipCARBON][0] += (realnum) (findspecieslocal("CO")->den);

        /* following loop adds standard opacities for first 30 elements 
         * most heavy element opacity added here */
        for( long nelem=ipHYDROGEN; nelem < LIMELM; nelem++ )
        {
                /* this element may be turned off */
                if( dense.lgElmtOn[nelem] )
                { 
                        OpacityAdd1Element(nelem);
                }
        }

        /* now reset the abundances */
        dense.xIonDense[ipOXYGEN][0] = SaveOxygen1;
        dense.xIonDense[ipCARBON][0] = SaveCarbon1;

        /* following are opacities due to specific excited levels */

        /* nitrogen opacity
         * excited level of N+ */
        OpacityAdd1Subshell(opac.in1[2],opac.in1[0],opac.in1[1],
                dense.xIonDense[ipNITROGEN][0]*atoms.p2nit , 'v' );

        /* oxygen opacity
         * excited level of Oo */
        OpacityAdd1Subshell(opac.ipo1exc[2],opac.ipo1exc[0],opac.ipo1exc[1],
          dense.xIonDense[ipOXYGEN][0]*oxy.poiexc,'v');

        /* O2+ excited states */
        OpacityAdd1Subshell(opac.ipo3exc[2],opac.ipo3exc[0],opac.ipo3exc[1],
          dense.xIonDense[ipOXYGEN][2]*oxy.poiii2,'v');

        OpacityAdd1Subshell(opac.ipo3exc3[2],opac.ipo3exc3[0],opac.ipo3exc3[1],
          dense.xIonDense[ipOXYGEN][2]*oxy.poiii3,'v');

        /* magnesium opacity
         * excited level of Mg+ */
        OpacityAdd1Subshell(opac.ipOpMgEx,opac.ipmgex,iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH1s].ipIsoLevNIonCon,
                dense.xIonDense[ipMAGNESIUM][1]* atoms.popMg2,'v');

        /* calcium opacity
         * photoionization of excited levels of Ca+ */
        OpacityAdd1Subshell(opac.ica2op,opac.ica2ex[0],opac.ica2ex[1],
          ca.popca2ex,'v');

        /*******************************************************************
         *
         * complete evaluation of total opacity by adding in the static part and grains
         *
         *******************************************************************/

        /* this loop defines the variable iso_sp[ipH_LIKE][nelem].fb[n].ConOpacRatio,
         * the ratio of not H to Hydrogen opacity.  for grain free environments
         * at low densities this is nearly zero.  The correction includes 
         * stimulated emission correction */
        for( ipISO=ipH_LIKE; ipISO<NISO; ++ipISO )
        {
                for( long nelem=ipISO; nelem < LIMELM; nelem++ )
                {
                        /* this element may be turned off */
                        if( dense.lgElmtOn[nelem] )
                        { 
                                /* this branch is for startup only */
                                if( nzone < 1 )
                                {
                                        /* >>chng 06 aug 17, should go to numLevels_local instead of _max */
                                        for( n=0; n < iso_sp[ipISO][nelem].numLevels_local; n++ )
                                        {
                                                if(iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon < rfield.nflux )
                                                {
                                                        /*>>chng 04 dec 12, had tested against 1e-30, set to zero if not
                                                         * greater than this - caused oscillations as opacity fell below
                                                         * and around this value - change to greater than 0 */
                                                        /*if( opac.opacity_abs[iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon-1] > 1e-30 )*/
                                                        if( opac.opacity_abs[iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon-1] > 0. )
                                                        {
                                                                /* >>chng 02 may 06, use general form of threshold cs */
                                                                /*double t1 = atmdat_sth(n)/(POW2(nelem+1.-ipISO));*/
                                                                long int ip = iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon;
                                                                double t2 = csphot(
                                                                        ip ,
                                                                        ip ,
                                                                        iso_sp[ipISO][nelem].fb[n].ipOpac );

                                                                iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 1.-
                                                                        (iso_sp[ipISO][nelem].st[n].Pop()*t2)/
                                                                        opac.opacity_abs[ip-1];
                                                        }
                                                        else
                                                        {
                                                                iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 0.;
                                                        }
                                                }
                                        }
                                }
                                /* end branch for startup only, start branch for all zones including startup */
                                /* >>chng 06 aug 17, should go to numLevels_local instead of _max */
                                for( n=0; n < iso_sp[ipISO][nelem].numLevels_local; n++ )
                                {
                                        /* ratios of other to total opacity for continua of all atoms done with iso model */
                                        if(iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon < rfield.nflux )
                                        {
                                                /*>>chng 04 dec 12, had tested against 1e-30, set to zero if not
                                                 * greater than this - caused oscillations as opacity fell below
                                                 * and around this value - change to greater than 0 */
                                                /*if( opac.opacity_abs[iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon-1] > 1e-30 )*/
                                                if( opac.opacity_abs[iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon-1] > 0. )
                                                {
                                                        /* first get departure coef */
                                                        if( iso_sp[ipISO][nelem].st[n].DepartCoef() > 1e-30 && (!conv.lgSearch ) )
                                                        {
                                                                /* this is the usual case, use inverse of departure coef */
                                                                fac = 1./iso_sp[ipISO][nelem].st[n].DepartCoef();
                                                        }
                                                        else if( conv.lgSearch )
                                                        {
                                                                /* do not make correction for stim emission during search
                                                                * for initial temperature solution, since trys are very non-equil */
                                                                fac = 0.;
                                                        }
                                                        else
                                                        {
                                                                fac = 1.;
                                                        }

                                                        /* now get opaicty ratio with correction for stimulated emission */
                                                        /*>>chng 04 dec 12, had tested against 1e-30, set to zero if not
                                                         * greater than this - caused oscillations as opacity fell below
                                                         * and around this value - change to greater than 0 */
                                                        /*if( opac.opacity_abs[iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon-1] > 1e-30 )*/
                                                        if( opac.opacity_abs[iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon-1] > 0. )
                                                        {
                                                                /* >>chng 02 may 06, use general form of threshold cs */
                                                                long int ip = iso_sp[ipISO][nelem].fb[n].ipIsoLevNIonCon;

                                                                double t2 = csphot(
                                                                        ip ,
                                                                        ip ,
                                                                        iso_sp[ipISO][nelem].fb[n].ipOpac );

                                                                double opacity_this_species = 
                                                                        iso_sp[ipISO][nelem].st[n].Pop()*t2*
                                                                        (1. - fac*rfield.ContBoltz[ip-1]);

                                                                double opacity_fraction =  1. - opacity_this_species / opac.opacity_abs[ip-1];
                                                                if(opacity_fraction < 0)
                                                                        opacity_fraction = 0.;

                                                                /* use mean of old and new ratios */
                                                                iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 
                                                                        iso_sp[ipISO][nelem].fb[n].ConOpacRatio* 0.75 + 0.25*opacity_fraction;

                                                                if(iso_sp[ipISO][nelem].fb[n].ConOpacRatio < 0.)
                                                                        iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 0.;
                                                        }
                                                        else
                                                        {
                                                                iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 0.;
                                                        }
                                                }
                                                else
                                                {
                                                        iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 0.;
                                                }
                                        }
                                        else
                                        {
                                                iso_sp[ipISO][nelem].fb[n].ConOpacRatio = 0.;
                                        }
                                }
                        }
                }
        }

        /* add dust grain opacity if dust present */
        if( gv.lgDustOn() )
        {
                /* generate current grain opacities since may be function of depth */
                /* >>chng 01 may 11, removed code to update grain opacities, already done by GrainChargeTemp */
                for( i=0; i < rfield.nflux; i++ )
                {
                        /* units cm-1 */
                        opac.opacity_sct[i] += gv.dstsc[i]*dense.gas_phase[ipHYDROGEN];
                        opac.opacity_abs[i] += gv.dstab[i]*dense.gas_phase[ipHYDROGEN];
                }
        }

        /* check that opacity is sane */
        for( i=0; i < rfield.nflux; i++ )
        {
                /* OpacStatic was zeroed in OpacityZero, incremented in opacityadd1subshell */
                opac.opacity_abs[i] += opac.OpacStatic[i];
                /* make sure that opacity is positive */
                /*ASSERT( opac.opacity_abs[i] > 0. );*/
        }

        /* compute gas albedo here */
        for( i=0; i < rfield.nflux; i++ )
        {
                opac.albedo[i] = opac.opacity_sct[i]/
                        (opac.opacity_sct[i] + opac.opacity_abs[i]);
        }

        /* during search phase set old opacity array to current value */
        if( conv.lgSearch )
                OpacityZeroOld();

        if( trace.lgTrace )
        {
                fprintf( ioQQQ, "     OpacityAddTotal returns; grd rec eff (opac) for Hn=1,4%10.2e%10.2e%10.2e%10.2e%10.2e%10.2e%10.2e%10.2e%10.2e%10.2e HeI,II:%10.2e%10.2e\n", 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH1s].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH2s].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH2p].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH3s].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH3p].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH3d].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH4s].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH4p].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH4d].ConOpacRatio, 
                  iso_sp[ipH_LIKE][ipHYDROGEN].fb[ipH4f].ConOpacRatio,
                  iso_sp[ipHE_LIKE][ipHELIUM].fb[ipHe1s1S].ConOpacRatio,
                  iso_sp[ipH_LIKE][ipHELIUM].fb[ipH1s].ConOpacRatio );
        }

        {
                /* following should be set true to print strongest ots contributors */
                enum {DEBUG_LOC=false};
                if( DEBUG_LOC && (nzone>=378) )
                {
                        if( nzone > 380 ) 
                                cdEXIT( EXIT_FAILURE );
                        for( i=0; i<rfield.nflux; ++i )
                        {
                                fprintf(ioQQQ,"rtotsbugggg\t%li\t%.3e\t%.3e\t%.3e\t%.3e\n",
                                        conv.nPres2Ioniz,
                                        rfield.anu(i),
                                        opac.opacity_abs[i],
                                        rfield.otscon[i],
                                        rfield.otslin[i]);
                        }
                }
        }
        return;
}