atom_leveln.cpp

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/* This file is part of Cloudy and is copyright (C)1978-2013 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */
/*atom_levelN compute an arbitrary N level atom */
#include "cddefines.h"
#include "physconst.h"
#include "thermal.h"
#include "conv.h"
#include "phycon.h"
#include "dense.h"
#include "trace.h"
#include "newton_step.h"
#include "atoms.h"
#include "dynamics.h"
 
void atom_levelN(
        /* nlev is the number of levels to compute*/ 
        long int nLevelCalled,
        /* ABUND is total abundance of species, used for nth equation
         * if balance equations are homogeneous */
        realnum abund, 
        /* G(nlev) is stat weight of levels */
        const double g[], 
        /* EX(nlev) is excitation potential of levels, deg K or wavenumbers
         * 0 for lowest level, all are energy rel to ground NOT d(ENER) */
        const double ex[], 
        /* this is 'K' for ex[] as Kelvin deg, is 'w' for wavenumbers */
        char chExUnits,
        /* populations [cm-3] of each level as deduced here */
        double pops[], 
        /* departure coefficient, derived below */
        double depart[],
        /* net transition rate, A * esc prob, s-1 */
        double ***AulEscp, 
        /* col str from up to low */
        double ***col_str, 
        /* AulDest[ihi][ilo] is destruction rate, trans from ihi to ilo, A * dest prob,
         * asserts confirm that [ihi][ilo] is zero */
        double ***AulDest, 
        /* AulPump[ilo][ihi] is pumping rate from lower to upper level (s^-1), (hi,lo) must be zero  */
        double ***AulPump, 
        /* collision rates (s^-1), evaluated here and returned for cooling by calling function,
         * unless following flag is true.  If true then calling function has already filled
         * in these rates.  CollRate[i][j] is rate from i to j */
        double ***CollRate,
        /* this is an additional creation rate from continuum, normally zero, units cm-3 s-1 */
        const double source[],
        /* this is an additional destruction rate to continuum, normally zero, units s-1 */
        const double sink[],
        /* flag saying whether CollRate already done, or we need to do it here,
         * this is stored in data)[ihi][ilo] as either downward rate or collis strength*/
        bool lgCollRateDone,
        /* total cooling and its derivative, set here but nothing done with it*/
        double *cooltl, 
        double *coolder, 
        /* string used to identify calling program in case of error */
        const char *chLabel, 
        /* nNegPop flag indicating what we have done
         * positive if negative populations occurred
         * zero if normal calculation done
         * negative if too cold, matrix not solved, since highest level had little excitation
         * (for some atoms other routine will be called in this case) */
        int *nNegPop,
        /* true if populations are zero, either due to zero abundance of very low temperature */
        bool *lgZeroPop,
        /* option to print debug information */
        bool lgDeBug,
        /* option to do atom in LTE, can be omitted, default value false */
        bool lgLTE,
        /* array that will be set to the cooling per line, can be omitted, default value NULL */
        multi_arr<double,2> *Cool,
        /* array that will be set to the cooling derivative per line, can be omitted, default value NULL */
        multi_arr<double,2> *dCooldT)
{
        long int level, 
          ihi, 
          ilo, 
          j; 
 
        int32 ner;
 
        double cool1,
          TeInverse,
          TeConvFac;
 
        DEBUG_ENTRY( "atom_levelN()" );
 
        *nNegPop = -1;
 
        /* >>chng 05 dec 14, units of ex[] can be Kelvin (old default) or wavenumbers */
        if( chExUnits=='K' )
        {
                /* ex[] is in temperature units - this will multiply ex[] to
                 * obtain Boltzmann factor */
                TeInverse = 1./phycon.te;
                /* this multiplies ex[] to obtain energy difference between levels */
                TeConvFac = 1.;
        }
        else if( chExUnits=='w' )
        {
                /* ex[] is in wavenumber units */
                TeInverse = 1./phycon.te_wn;
                TeConvFac = T1CM;
        }
        else
                TotalInsanity();
 
        long int nlev = nLevelCalled;
        // decrement number of levels until we have positive excitation rate,
        while( ( (dsexp((ex[nlev-1]-ex[0])*TeInverse) + (*AulPump)[0][nlev-1]) < SMALLFLOAT ) &&
                        source[nlev-1]==0. && nlev > 1)
        {
                pops[nlev-1] = 0.;
                depart[nlev-1] = 0.;
                --nlev;
        }
 
        /* exit if zero abundance or all population in ground */
        ASSERT( abund>= 0. );
        if( abund == 0. || nlev==1 )
        {
                *cooltl = 0.;
                *coolder = 0.;
                /* says calc was ok */
                *nNegPop = 0;
                *lgZeroPop = true;
 
                pops[0] = abund;
                depart[0] = 1.;
                for( level=1; level < nlev; level++ )
                {
                        pops[level] = 0.;
                        depart[level] = 0.;
                }
                return;
        }
 
#       ifndef NDEBUG
        /* excitation temperature of lowest level must be zero */
        ASSERT( ex[0] == 0. );
 
        for( ihi=1; ihi < nlev; ihi++ )
        {
                for( ilo=0; ilo < ihi; ilo++ )
                {
                        /* following must be zero:
                         * AulDest[ilo][ihi] - so that spontaneous transitions only proceed from high energy to low
                         * AulEscp[ilo][ihi] - so that spontaneous transitions only proceed from high energy to low
                         * AulPump[ihi][ilo] - so that pumping only proceeds from low energy to high */
                        ASSERT( (*AulDest)[ilo][ihi] == 0. );
                        ASSERT( (*AulEscp)[ilo][ihi] == 0 );
                        ASSERT( (*AulPump)[ihi][ilo] == 0. );
 
                        ASSERT( (*AulEscp)[ihi][ilo] >= 0 );
                        ASSERT( (*AulDest)[ihi][ilo] >= 0 );
                        ASSERT( (*col_str)[ihi][ilo] >= 0 );
                }
        }
#       endif
 
        if( lgDeBug || (trace.lgTrace && trace.lgTrLevN) )
        {
                fprintf( ioQQQ, " atom_levelN trace printout for atom=%s with tot abund %e \n", chLabel, abund);
                fprintf( ioQQQ, " AulDest\n" );
 
                fprintf( ioQQQ, "  hi  lo" );
 
                for( ilo=0; ilo < nlev-1; ilo++ )
                {
                        fprintf( ioQQQ, "%4ld      ", ilo );
                }
                fprintf( ioQQQ, "      \n" );
 
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        fprintf( ioQQQ, "%3ld", ihi );
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                fprintf( ioQQQ, "%10.2e", (*AulDest)[ihi][ilo] );
                        }
                        fprintf( ioQQQ, "\n" );
                }
 
                fprintf( ioQQQ, " A*esc\n" );
                fprintf( ioQQQ, "  hi  lo" );
                for( ilo=0; ilo < nlev-1; ilo++ )
                {
                        fprintf( ioQQQ, "%4ld      ", ilo );
                }
                fprintf( ioQQQ, "      \n" );
 
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        fprintf( ioQQQ, "%3ld", ihi );
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                fprintf( ioQQQ, "%10.2e", (*AulEscp)[ihi][ilo] );
                        }
                        fprintf( ioQQQ, "\n" );
                }
 
                fprintf( ioQQQ, " AulPump\n" );
 
                fprintf( ioQQQ, "  hi  lo" );
                for( ilo=0; ilo < nlev-1; ilo++ )
                {
                        fprintf( ioQQQ, "%4ld      ", ilo );
                }
                fprintf( ioQQQ, "      \n" );
 
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        fprintf( ioQQQ, "%3ld", ihi );
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                fprintf( ioQQQ, "%10.2e", (*AulPump)[ilo][ihi] );
                        }
                        fprintf( ioQQQ, "\n" );
                }
 
                fprintf( ioQQQ, " coll str\n" );
                fprintf( ioQQQ, "  hi  lo" );
                for( ilo=0; ilo < nlev-1; ilo++ )
                {
                        fprintf( ioQQQ, "%4ld      ", ilo );
                }
                fprintf( ioQQQ, "      \n" );
 
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        fprintf( ioQQQ, "%3ld", ihi );
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                fprintf( ioQQQ, "%10.2e", (*col_str)[ihi][ilo] );
                        }
                        fprintf( ioQQQ, "\n" );
                }
 
                fprintf( ioQQQ, " coll rate\n" );
                fprintf( ioQQQ, "  hi  lo" );
                for( ilo=0; ilo < nlev-1; ilo++ )
                {
                        fprintf( ioQQQ, "%4ld      ", ilo );
                }
                fprintf( ioQQQ, "      \n" );
 
                if( lgCollRateDone )
                {
                        for( ihi=1; ihi < nlev; ihi++ )
                        {
                                fprintf( ioQQQ, "%3ld", ihi );
                                for( ilo=0; ilo < ihi; ilo++ )
                                {
                                        fprintf( ioQQQ, "%10.2e", (*CollRate)[ihi][ilo] );
                                }
                                fprintf( ioQQQ, "\n" );
                        }
                }
        }
 
        // these are all automatically deallocated when they go out of scope
        multi_arr<double,2> excit(nLevelCalled,nLevelCalled);
 
        /* find set of Boltzmann factors
         * evaluate full range of levels since calling routine will use these values
         * */
        for( ilo=0; ilo < (nLevelCalled - 1); ilo++ )
        {
                for( ihi=ilo + 1; ihi < nLevelCalled; ihi++ )
                {
                        /* >>chng 05 dec 14, option to have ex be either Kelvin or wavenumbers */
                        excit[ilo][ihi] = dsexp((ex[ihi]-ex[ilo])*TeInverse);
                }
        }
 
        if( trace.lgTrace && trace.lgTrLevN )
        {
                fprintf( ioQQQ, " excit, te=%10.2e\n", phycon.te );
                fprintf( ioQQQ, "  hi  lo" );
 
                for( ilo=0; ilo < (nlev-1); ilo++ )
                {
                        fprintf( ioQQQ, "%4ld      ", ilo );
                }
                fprintf( ioQQQ, "      \n" );
 
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        fprintf( ioQQQ, "%3ld", ihi );
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                fprintf( ioQQQ, "%10.2e", excit[ilo][ihi] );
                        }
                        fprintf( ioQQQ, "\n" );
                }
        }
 
        /* we will predict populations */
        *lgZeroPop = false;
 
        /* already have excitation pumping, now get deexcitation */
        for( ilo=0; ilo < (nlev - 1); ilo++ )
        {
                for( ihi=ilo + 1; ihi < nlev; ihi++ )
                {
                        /* (*AulPump)[low][ihi] is excitation rate, low -> ihi, due to external continuum,
                         * so derive rate from upper to lower */
                        (*AulPump)[ihi][ilo] = (*AulPump)[ilo][ihi]*g[ilo]/g[ihi];
                }
        }
 
        /* evaluate collision rates from collision strengths, but only if calling
         * routine has not already done this
         * evaluate full range of levels since calling routine will use these rates
         */
        if( !lgCollRateDone )
        {
                for( ilo=0; ilo < (nLevelCalled - 1); ilo++ )
                {
                        for( ihi=ilo + 1; ihi < nLevelCalled; ihi++ )
                        {
                                /* this should be a collision strength */
                                ASSERT( (*col_str)[ihi][ilo]>= 0. );
                                /* this is deexcitation rate */
                                (*CollRate)[ihi][ilo] = (*col_str)[ihi][ilo]/g[ihi]*dense.cdsqte;
                                /* this is excitation rate */
                                (*CollRate)[ilo][ihi] = (*CollRate)[ihi][ilo]*g[ihi]/g[ilo]*
                                        excit[ilo][ihi];
                        }
                }
        }
 
        if( !lgLTE )
        {
                // these are all automatically deallocated when they go out of scope
                valarray<double> bvec(nlev);
                multi_arr<double,2,C_TYPE> amat(nlev,nlev); 
 
                /* rate equations equal zero */
                amat.zero();
 
                /* eqns for destruction of level
                 * AulEscp[iho][ilo] are A*esc p, CollRate is coll excit in direction
                 * AulPump[low][high] is excitation rate from low to high */
                for( level=0; level < nlev; level++ )
                {
                        /* leaving level to below */
                        for( ilo=0; ilo < level; ilo++ )
                        {
                                double rate = (*CollRate)[level][ilo] + (*AulEscp)[level][ilo] +
                                        (*AulDest)[level][ilo] + (*AulPump)[level][ilo];
                                amat[level][level] += rate;
                                amat[level][ilo] = -rate;
                        }
 
                        /* leaving level to above */
                        for( ihi=level + 1; ihi < nlev; ihi++ )
                        {
                                double rate = (*CollRate)[level][ihi] + (*AulPump)[level][ihi];
                                amat[level][level] += rate;
                                amat[level][ihi] = -rate;
                        }
                }
 
                if( dynamics.lgAdvection && iteration > dynamics.n_initial_relax)
                {
                        double slowrate = -1.0;
                        long slowlevel = -1;
                        // level == 0 is intentionally excluded... 
                        for (level=1; level < nlev; ++level)
                        {
                                double rate = dynamics.timestep*amat[level][level];
                                if (rate < slowrate || slowrate < 0.0)
                                {
                                        slowrate = rate;
                                        slowlevel = level;
                                }
                        }
                        if ( slowrate < 3.0 )
                        {
                                fprintf(ioQQQ," PROBLEM in atom_levelN: " 
                                                "non-equilibrium appears important for %s(level=%ld), "
                                                "rate * timestep is %g\n",
                                                chLabel, slowlevel, slowrate);
                        }
                }
 
                double maxdiag = 0.;
                for( level=0; level < nlev; level++ )
                {
                        // source terms from elsewhere
                        bvec[level] = source[level];
                        if( amat[level][level] > maxdiag )
                                maxdiag = amat[level][level]; 
                        amat[level][level] += sink[level];
                }
 
                // If there are no sources or sinks, then one of the rows of the
                // linear system is linearly dependent on the others so there is
                // no matrix inverse.  If the sources are sufficiently small,
                // the answer will be numerically ill-conditioned.
                // 
                // For strictly zero sources, this may be remedied by applying a
                // conservation constraint instead of one of the redundant rows.
                // To handle the broader case, we here add this conservation
                // constraint scaled to switch in smoothly as the condition
                // number of the matrix becomes poorer (and hence the accuracy
                // of the linear system becomes poor).
                //
                // The condition number estimate here is quick but very crude.
                //
                // Need to specify smallest condition number before we decide
                // that conservation will get a better answer than the raw
                // linear solver.  Numerical Recipes (3rd edition, S2.6.2)
                // suggests that ~1e-14 might be appropriate for the solution of
                // matrices in double precision.
 
                const double CONDITION_SCALE = 1e-10;
                double conserve_scale = maxdiag*CONDITION_SCALE;
                ASSERT( conserve_scale > 0.0 );
 
                for( level=0; level<nlev; ++level )
                {
                        amat[level][0] += conserve_scale;
                }
                bvec[0] += abund*conserve_scale;
 
                if( lgDeBug )
                {
                        fprintf(ioQQQ," amat matrix follows:\n");
                        for( level=0; level < nlev; level++ )
                        {
                                for( j=0; j < nlev; j++ )
                                {
                                        fprintf(ioQQQ," %.4e" , amat[level][j]);
                                }
                                fprintf(ioQQQ,"\n");
                        }
                        fprintf(ioQQQ," Vector follows:\n");
                        for( j=0; j < nlev; j++ )
                        {
                                fprintf(ioQQQ," %.4e" , bvec[j] );
                        }
                        fprintf(ioQQQ,"\n");
                }
 
                ner = solve_system(amat.vals(), bvec, nlev, NULL);
                
                if( ner != 0 )
                {
                        fprintf( ioQQQ, " atom_levelN: dgetrs finds singular or ill-conditioned matrix\n" );
                        cdEXIT(EXIT_FAILURE);
                }
 
                /* set populations */
                for( level=0; level < nlev; level++ )
                {
                        /* save bvec into populations */
                        pops[level] = bvec[level];
                }
 
                /* now find total energy exchange rate, normally net cooling and its 
                 * temperature derivative */
                *cooltl = 0.;
                *coolder = 0.;
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                /* this is now net cooling rate [erg cm-3 s-1] */
                                cool1 = (pops[ilo]*(*CollRate)[ilo][ihi] - pops[ihi]*(*CollRate)[ihi][ilo])*
                                        (ex[ihi] - ex[ilo])*BOLTZMANN*TeConvFac;
                                *cooltl += cool1;
                                if( Cool != NULL )
                                        (*Cool)[ihi][ilo] = cool1;
                                /* derivative wrt temperature - use Boltzmann factor relative to ground */
                                /* >>chng 03 aug 28, use real cool1 */
                                double dcooldT1 = cool1*( (ex[ihi] - ex[0])*thermal.tsq1 - thermal.halfte );
                                *coolder += dcooldT1;
                                if( dCooldT != NULL )
                                        (*dCooldT)[ihi][ilo] = dcooldT1;
                        }
                }
 
                /* fill in departure coefficients */
                if( pops[0] > SMALLFLOAT && excit[0][nlev-1] > SMALLFLOAT )
                {
                        /* >>chng 00 aug 10, loop had been from 1 and 0 was set to total abundance */
                        depart[0] = 1.;
                        for( ihi=1; ihi < nlev; ihi++ )
                        {
                                /* these are off by one - lowest index is zero */
                                depart[ihi] = (pops[ihi]/pops[0])*(g[0]/g[ihi])/excit[0][ihi];
                        }
                }
 
                else
                {
                        /* >>chng 00 aug 10, loop had been from 1 and 0 was set to total abundance */
                        for( ihi=0; ihi < nlev; ihi++ )
                        {
                                /* Boltzmann factor or abundance too small, set departure coefficient to zero */
                                depart[ihi] = 0.;
                        }
                        depart[0] = 1.;
                }
        }
        else
        {
                /* this branch calculates LTE level populations */
 
                /* get the value of the partition function and the derivative */
                valarray<double> help1(nlev), help2(nlev);
                double partfun = help1[0] = g[0];
                double dpfdT = help2[0] = 0.; /* help2 is d(help1)/dT */
                for( level=1; level < nlev; level++ )
                {
                        help1[level] = g[level]*excit[0][level];
                        partfun += help1[level];
                        help2[level] = help1[level]*(ex[level]-ex[0])*TeInverse/phycon.te;
                        dpfdT += help2[level];
                }
 
                /* calculate the level populations and departure coefficients,
                 * as well as the derivative of the level pops */
                valarray<double> dndT(nlev);
                for( level=0; level < nlev; level++ )
                {
                        pops[level] = abund*help1[level]/partfun;
                        dndT[level] = abund*(help2[level]*partfun - dpfdT*help1[level])/pow2(partfun);
                        depart[level] = 1.;
                }
 
                /* now find the net cooling from the atom */
                *cooltl = 0.;
                *coolder = 0.;
                for( ihi=1; ihi < nlev; ihi++ )
                {
                        for( ilo=0; ilo < ihi; ilo++ )
                        {
                                double deltaE = (ex[ihi] - ex[ilo])*BOLTZMANN*TeConvFac;
                                double cool1 = (pops[ihi]*((*AulEscp)[ihi][ilo] + (*AulPump)[ihi][ilo]) -
                                                pops[ilo]*(*AulPump)[ilo][ihi])*deltaE;
                                *cooltl += cool1;
                                if( Cool != NULL )
                                        (*Cool)[ihi][ilo] = cool1;
                                double dcooldT1 = (dndT[ihi]*((*AulEscp)[ihi][ilo] + (*AulPump)[ihi][ilo]) -
                                                   dndT[ilo]*(*AulPump)[ilo][ihi])*deltaE;
                                *coolder += dcooldT1;
                                if( dCooldT != NULL )
                                        (*dCooldT)[ihi][ilo] = dcooldT1;
                        }
                }
        }
 
        /* sanity check for valid solution - non negative populations */
        *nNegPop = 0;
        /* the limit we allow the fractional population to go below zero before announcing failure. */
        const double poplimit = 1.0e-10;
        for( level=0; level < nlev; level++ )
        {
                if( pops[level] < 0. )
                {
                        if( fabs(pops[level]/abund) > poplimit )
                        {
                                //nNegPop >= 1 leads to a failure
                                *nNegPop = *nNegPop + 1;
                        }
                        else
                        {
                                pops[level] = SMALLFLOAT;
                                //fprintf( ioQQQ, "\n PROBLEM Small negative populations were found in atom = %s . "
                                //              "The problem was ignored and the negative populations were set to SMALLFLOAT",chLabel );
                        }
                }
        }
 
        if( *nNegPop!=0 )
        {
                ASSERT( *nNegPop>=1 );
                // *nNegPop 0 is valid solution, nNegPop> 1 negative populations found
                fprintf( ioQQQ, "\n PROBLEM atom_levelN found negative population, nNegPop=%i, atom=%s lgSearch=%c\n",
                        *nNegPop , chLabel , TorF( conv.lgSearch ) );
 
                for( level=0; level < nlev; level++ )
                {
                        fprintf( ioQQQ, "%10.2e", pops[level] );
                }
 
                fprintf( ioQQQ, "\n" );
                for( level=0; level < nlev; level++ )
                {
                        pops[level] = (double)MAX2(0.,pops[level]);
                }
        }
 
        if(  lgDeBug || (trace.lgTrace && trace.lgTrLevN) )
        {
                fprintf( ioQQQ, "\n atom_leveln absolute population   " );
                for( level=0; level < nlev; level++ )
                {
                        fprintf( ioQQQ, " %10.2e", pops[level] );
                }
                fprintf( ioQQQ, "\n" );
 
                fprintf( ioQQQ, " departure coefficients" );
                for( level=0; level < nlev; level++ )
                {
                        fprintf( ioQQQ, " %10.2e", depart[level] );
                }
                fprintf( ioQQQ, "\n\n" );
        }
 
#       ifndef NDEBUG
        /* these were reset to non zero values by the solver, but we will
         * assert that they are zero (for safety) when routine reenters so must
         * set to zero here, but only if asserts are in place */
        for( ihi=1; ihi < nlev; ihi++ )
        {
                for( ilo=0; ilo < ihi; ilo++ )
                {
                        /* zero ots destruction rate */
                        (*AulDest)[ilo][ihi] = 0.;
                        /* both AulDest and AulPump (low, hi) are not used, should be zero */
                        (*AulPump)[ihi][ilo] = 0.;
                        (*AulEscp)[ilo][ihi] = 0;
                }
        }
#       endif
 
        // -1 return had meant too cool and no populations determined, no longer used
        // since we now decrement until populations can be determined
        ASSERT( *nNegPop>=0 );
 
        return;
}