mole_h2_coll.cpp

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/* This file is part of Cloudy and is copyright (C)1978-2017 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */
/*H2_CollidRateRead read collision rates */
/*H2_CollidRateEvalAll - set H2 collision rates */
#include "cddefines.h" 
#include "atmdat.h"
#include "phycon.h"
#include "input.h"

STATIC realnum GbarRateCoeff( long nColl, double ediff );

/*H2_CollidRateEvalAll - set H2 collision rate coefficients */
void diatomics::H2_CollidRateEvalAll( void )
{
        DEBUG_ENTRY( "H2_CollidRateEvalAll()" );

        long int numb_coll_trans = 0;

        if( nTRACE >= n_trace_full ) 
                fprintf(ioQQQ,"%s set collision rates\n", label.c_str());
        /* loop over all possible collisional changes within X 
        * and set collision rates, which only depend on Te
        * will go through array in energy order since coll trans do not
        * correspond to a line 
        * collisional dissociation rate coefficient, units cm3 s-1 */
        H2_coll_dissoc_rate_coef[0][0] = 0.;
        H2_coll_dissoc_rate_coef_H2[0][0] = 0.;
        for( long ipHi=0; ipHi<nLevels_per_elec[0]; ++ipHi )
        {
                /* obtain the proper indices for the upper level */
                long iVibHi = ipVib_H2_energy_sort[ipHi];
                long iRotHi = ipRot_H2_energy_sort[ipHi];

                /* this is a guess of the collisional dissociation rate coefficient -
                 * will be multiplied by the sum of densities of all colliders 
                 * except H2*/
                double energy = H2_DissocEnergies[0] - states[ipHi].energy().WN();
                ASSERT( energy > 0. );
                /* we made this up - Boltzmann factor times rough coefficient */
                H2_coll_dissoc_rate_coef[iVibHi][iRotHi] = 
                        1e-14f * (realnum)sexp(energy/phycon.te_wn) * lgColl_dissoc_coll;

                /* collisions with H2 - pre coefficient changed from 1e-8 
                 * (from umist) to 1e-11 as per extensive discussion with Phillip Stancil */
                H2_coll_dissoc_rate_coef_H2[iVibHi][iRotHi] = 
                        1e-11f * (realnum)sexp(energy/phycon.te_wn) * lgColl_dissoc_coll;

                /*fprintf(ioQQQ,"DEBUG coll_dissoc_rateee\t%li\t%li\t%.3e\t%.3e\n",
                        iVibHi,iRotHi,
                        H2_coll_dissoc_rate_coef[iVibHi][iRotHi],
                        H2_coll_dissoc_rate_coef_H2[iVibHi][iRotHi]);*/

                for( long ipLo=0; ipLo<ipHi; ++ipLo )
                {
                        long iVibLo = ipVib_H2_energy_sort[ipLo];
                        long iRotLo = ipRot_H2_energy_sort[ipLo];

                        ASSERT( states[ipHi].energy().WN() - states[ipLo].energy().WN() > 0. );

                        /* keep track of number of different collision routes */
                        ++numb_coll_trans;
                        for( long nColl=0; nColl<N_X_COLLIDER; ++nColl )
                        {
                                realnum newrate = H2_CollidRateEvalOne( iVibHi,iRotHi,iVibLo,iRotLo,
                                        ipHi , ipLo , nColl, phycon.te );
                                CollRateCoeff[ipHi][ipLo][nColl] = newrate;
                        } 
                }
        }

        fixit("test that this does not matter with new rate table interpolation");
        //Remove if it does not.
#if 0
        /* >>chng 05 nov 30, GS, rates decreases exponentially for low temperature, see Le Bourlot et al. 1999  */
        /* Phillips mail--Apparently, the SD fit is only valid over the range of their  calculations, 100-1000K. 
        * The rate should continue to fall exponentially with decreasing T, something like exp(-3900/T) for 0->1 and  
        * exp[-(3900-170.5)/T] for 1->0. It is definitely, not constant for T  lower than 100 K, as far as we know. 
        * There may actually be a quantum tunneling effect which causes the rate to increase at lower T, but no  
        * one has calculated it (as far as I know) and it might happen below 1K or  so.???*/
        if( phycon.te < 100. )
        {
                /* first term in exp is suggested by Phillip, second temps in paren is to ensure continuity
                * across 100K */
                H2_CollRate[0][1][0][0][0] *= (realnum)(exp(-(3900-170.5)*(1./phycon.te - 1./100.)));
                H2_CollRate[0][3][0][0][0] *= (realnum)(exp(-(3900-1015.1)*(1./phycon.te - 1./100.)));
                H2_CollRate[0][2][0][1][0] *= (realnum)(exp(-(3900-339.3)*(1./phycon.te - 1./100.)));
        }
#endif

        if( nTRACE >= n_trace_full )
                fprintf(ioQQQ,
                " collision rates updated for new temp, number of trans is %li\n",
                numb_coll_trans);

        return;
}

/* compute rate coefficient for a single quenching collision */
realnum diatomics::H2_CollidRateEvalOne( 
        /*returns collision rate coefficient, cm-3 s-1 for quenching collision
         * from this upper state */
         long iVibHi, long iRotHi,long iVibLo,
         /* to this lower state */
        long iRotLo, long ipHi , long ipLo , 
        /* colliders are H, He, H2(ortho), H2(para), and H+ */
        long  nColl,
        double te_K )
{
        DEBUG_ENTRY( "H2_CollidRateEvalOne()" );

        realnum rate = InterpCollRate( RateCoefTable[nColl], ipHi, ipLo, te_K );

        /* this is option to use guess of collision rate coefficient */
        if( (rate==0.f) &&
                /* turn lgColl_gbar on/off with atom h2 gbar on off */
                lgColl_gbar &&
                /* but only if this does not mix ortho and para */
                (H2_lgOrtho[0][iVibHi][iRotHi]==H2_lgOrtho[0][iVibLo][iRotLo] ) )
        {
                double ediff = states[ipHi].energy().WN() - states[ipLo].energy().WN();
                rate = GbarRateCoeff( nColl, ediff );
        }

        rate *= lgColl_deexec_Calc;

        /* >>chng 05 feb 09, add option to kill ortho - para collisions */
        if( !lgH2_ortho_para_coll_on && 
                (H2_lgOrtho[0][iVibHi][iRotHi] != H2_lgOrtho[0][iVibLo][iRotLo]) )
                rate = 0.;

        if( lgH2_NOISE )
                rate *= CollRateErrFac[ipHi][ipLo][nColl];

        return rate;
}

STATIC realnum GbarRateCoeff( long nColl, double ediff )
{
        // these are fits to the existing collision data 
        // used to create g-bar rates 
        double gbarcoll[N_X_COLLIDER][3] = 
        {
                {-9.9265 , -0.1048 , 0.456  },
                {-8.281  , -0.1303 , 0.4931 },
                {-10.0357, -0.0243 , 0.67   },
                {-8.6213 , -0.1004 , 0.5291 },
                {-9.2719 , -0.0001 , 1.0391 }
        };

        // do not let energy difference be smaller than 100 wn, the smallest
        // difference for which we fit the rate coefficients
        ediff = MAX2(100., ediff );

        // the fit is log(K)=y_0+a*((x)^b), where K is the rate coefficient,
        // and x is the energy in wavenumbers
        realnum rate = (realnum)exp10(
                gbarcoll[nColl][0] + gbarcoll[nColl][1] * 
                pow(ediff,gbarcoll[nColl][2]) );

        return rate;
}

void diatomics::H2_CollidRateRead( long int nColl )
{
        DEBUG_ENTRY( "H2_CollidRateRead()" );

        if( coll_source[nColl].filename.size() == 0 && coll_source[nColl].magic == 0 )
                return;

        const char* chFilename = coll_source[nColl].filename.c_str();
        long magic_expect = coll_source[nColl].magic;
        char chLine[INPUT_LINE_LENGTH];
        char chPath[FILENAME_PATH_LENGTH_2];
        strcpy( chPath, path.c_str() );
        strcat( chPath, input.chDelimiter );
        strcat( chPath, chFilename );
        FILE *ioDATA = open_data( chPath, "r" );

        /* read the first line and check that magic number is ok */
        if( read_whole_line( chLine , (int)sizeof(chLine) , ioDATA ) == NULL )
        {
                fprintf( ioQQQ, " H2_CollidRateRead could not read first line of %s\n", chFilename );
                cdEXIT(EXIT_FAILURE);
        }

        /* magic number */
        long n1 = atoi( chLine );
        if( n1 != magic_expect )
        {
                fprintf( ioQQQ, " H2_CollidRateRead: the version of %s is not the current version.\n", chFilename );
                fprintf( ioQQQ, " I expected to find the number %li and got %li instead.\n", magic_expect, n1 );
                fprintf( ioQQQ, "Here is the line image:\n==%s==\n", chLine );
                cdEXIT(EXIT_FAILURE);
        }

        FunctPtr func = new FunctDiatoms( *this );
        ReadCollisionRateTable( RateCoefTable[nColl], ioDATA, func, nLevels_per_elec[0] );
        delete func;

        fclose( ioDATA );

        return;
}

void diatomics::GetIndices( long& ipHi, long& ipLo, const char* chLine, long& i ) const
{
        bool lgEOL;
        long iVibHi = (long)FFmtRead( chLine, &i, strlen(chLine), &lgEOL );
        long iRotHi = (long)FFmtRead( chLine, &i, strlen(chLine), &lgEOL );
        long iVibLo = (long)FFmtRead( chLine, &i, strlen(chLine), &lgEOL );
        long iRotLo = (long)FFmtRead( chLine, &i, strlen(chLine), &lgEOL );
        ASSERT( iRotHi >= 0 && iVibHi >= 0 && iRotLo >= 0 && iVibLo >=0 );

        // check that we actually included the levels in the model representation
        // depending on the potential surface, the collision data set
        // may not agree with our adopted model - skip those 
        if(  ( iVibHi > nVib_hi[0] || iVibLo > nVib_hi[0] ) ||
                ( iRotHi < Jlowest[0] || iRotLo < Jlowest[0] ) ||
                ( iRotHi > nRot_hi[0][iVibHi] || iRotLo > nRot_hi[0][iVibLo] ) ||
                /* some collision rates have the same upper and lower indices - skip them */
                ( iVibHi == iVibLo && iRotHi == iRotLo ) )
        {
                ipHi = -1;
                ipLo = -1;
                return;
        }

        ipHi = ipEnergySort[0][iVibHi][iRotHi];
        ipLo = ipEnergySort[0][iVibLo][iRotLo];
        if( ipHi < ipLo )
                swap( ipHi, ipLo );

        return;
}