mole_dissociate.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 */
#include "cddefines.h"
#include "h2_priv.h"
#include "hmi.h"
#include "rfield.h"
#include "ipoint.h"
#include "mole.h"
        
STATIC void GetDissociationRateCoeff( diss_tran& tran );

void diatomics::Read_Mol_Diss_cross_sections()
{
        DEBUG_ENTRY( "diatomics::Read_Mol_Diss_cross_sections()" );

        FILE *ioDATA;

        char chPath[FILENAME_PATH_LENGTH_2],
                chDirectory[FILENAME_PATH_LENGTH_2],
                chLine[FILENAME_PATH_LENGTH_2];

        /* these can be generalized later for other molecules */
        const int ipNUM_FILES = 1;

        char chFileNames[ipNUM_FILES][17] =
                {"cont_diss.dat"} ;

        // these cross sections are not meaningful without big H2 enabled. 
        ASSERT( lgEnabled );

        // for the summed-over-final-state rates, allocate space for all states in model. 
        // Will be zero-filled and overwritten with whatever data is available.
        Cont_Dissoc_Rate.reserve( n_elec_states );
        for( int iElecLo=0; iElecLo<n_elec_states; ++iElecLo )
        {
                Cont_Dissoc_Rate.reserve( iElecLo, nVib_hi[iElecLo]+1 );
                for( int iVibLo=0; iVibLo<=nVib_hi[iElecLo]; ++iVibLo )
                {
                        Cont_Dissoc_Rate.reserve( iElecLo, iVibLo, nRot_hi[iElecLo][iVibLo]+1 );
                }
        }
        Cont_Dissoc_Rate.alloc();

        /* drill down to the directory where H2_cont_diss.dat lives */
#       ifdef _WIN32
        strcpy( chDirectory, "h2\\" );
#       else
        strcpy( chDirectory, "h2/" );
#       endif

        /* now open the data file */
        strcpy( chPath, chDirectory );
        strcat( chPath, chFileNames[0] );
        ioDATA = open_data( chPath, "r" );

        Diss_Trans.clear();

        /* track number of datasets in file */
        while( read_whole_line( chLine , (int)sizeof(chLine) , ioDATA ) != NULL )
        {
                static bool skipData = false;
                long ini=0, inf, iv, ij;

                /* ignore all lines that begin with a '#', unless they are telling us the next quantum numbers.  If so,
                 * then read the quantum numbers and start a new dataset */
                if(sizeof(chLine) >= 2 && chLine[0] == '#' && chLine[1] == '!' && chLine[4] == 'n'  && chLine[5] =='e' )
                {
                        sscanf(chLine,"#!  nei=%li, nef=%li, vi= %li, ji= %li",&ini, &inf, &iv, &ij);
                        // skip data that is for levels beyond our model
                        if( ini > n_elec_states )
                                skipData = true;
                        else if( iv > nVib_hi[ini] )
                                skipData = true;
                        else if( ij > nRot_hi[ini][iv] )
                                skipData = true;
                        else
                        {
                                skipData = false;
                                diss_level Leveli = {ini, iv, ij};
                                diss_level Levelf = {inf, -1, -1};
                                diss_tran thisTran( Leveli, Levelf );
                                Diss_Trans.push_back( thisTran );
                        }
                }
                
                if( skipData )
                        continue;
        
                /* if line does not begin with a '#', then they are numbers in the datset.  Read in energy in 
                 * wavenumbers and cross section in Angstroms ^2 */
                if(chLine[0] != '#')
                {
                        double energy, xsection;
                        const double AngSquared = 1e-16;
                        sscanf(chLine,"%lf,%lf",&energy, &xsection);

                        /* convert energy in wavenumbers to Ryd */
                        Diss_Trans.back().energies.push_back( energy*WAVNRYD );

                        /* convert cross section from Angstrom^2 to cm^2 by multiplying by 1e-16 */
                        Diss_Trans.back().xsections.push_back( xsection*AngSquared );
                }
        }

        fclose(ioDATA);
        return;
}

double diatomics::MolDissocOpacity( const diss_tran& tran, const double& Mol_Ene )
{
        DEBUG_ENTRY( "diatomics::MolDissocOpacity()" );

        double cross_section = MolDissocCrossSection( tran, Mol_Ene ) * 
                states[ ipEnergySort[ tran.initial.n ][ tran.initial.v ][ tran.initial.j ] ].Pop();
        return cross_section;
}

double MolDissocCrossSection( const diss_tran& tran,  const double& Mol_Ene )
{
        DEBUG_ENTRY( "MolDissocCrossSection()" );

        double photodiss_cs = 0.;

        /* if energy is less than threshold, then set cross section is zero */
        if (Mol_Ene < tran.energies[0])
                photodiss_cs = 0.;
        /* if energy is greater than the highest energy defined in Philip's data, set 
         * cross section to zero for now.  This may need to be changed later */
        else if(Mol_Ene > tran.energies.back())
                photodiss_cs = tran.xsections.back()/sqrt(powi(Mol_Ene/tran.energies.back(),7));
        /* If energy is in between high and low energy limits, do linear interpolation
         * on Philip's data to compute cross section */
        else
        {
                ASSERT( Mol_Ene > tran.energies[0] && Mol_Ene < tran.energies.back() );
                photodiss_cs = linint(&tran.energies[0],
                        &tran.xsections[0],
                        tran.xsections.size(),
                        Mol_Ene);
        }

        return photodiss_cs;
}

void diatomics::Mol_Photo_Diss_Rates( void )
{
        DEBUG_ENTRY( "diatomics::Mol_Photo_Diss_Rates()" );

        /* Start Calculation of H2 continuum dissociation rate here */

        // these cross sections are not meaningful without big H2 enabled. 
        ASSERT( lgEnabled && mole_global.lgStancil );

        /* Zero out dissociation rates */
        Cont_Dissoc_Rate.zero();
        Cont_Dissoc_Rate_H2g = 0.;
        Cont_Dissoc_Rate_H2s = 0.;
        
        for_each( Diss_Trans.begin(), Diss_Trans.end(), GetDissociationRateCoeff );
        for( vector< diss_tran >::const_iterator dt = Diss_Trans.begin(); dt != Diss_Trans.end(); ++dt )
        {
                double rate = (*this).GetDissociationRate( *dt );
                // this is summed over final electron state, tran.rate_coeff is not (because it's used to conserve energy)      
                Cont_Dissoc_Rate[dt->initial.n][dt->initial.v][dt->initial.j] += dt->rate_coeff;
                if( states[ ipEnergySort[dt->initial.n][dt->initial.v][dt->initial.j] ].energy().WN() > ENERGY_H2_STAR && hmi.lgLeiden_Keep_ipMH2s )
                {
                        /* Add up total rate due to levels which are above arbitrarily defined 
                         * H2* threshold.  Call this dissociation rate of H2* */
                        Cont_Dissoc_Rate_H2s += rate;
                }
                else
                {
                        /* Add up total rate due to levels which are below arbitrarily defined 
                         * H2* threshold.  Call this dissociation rate of H2g (H2 ground) */
                        Cont_Dissoc_Rate_H2g += rate;
                }
        }

        /* This has current units of cm-3 s-1.  We want just the total rate coefficient for
         * insertion into h_step.  Therefore, divide rate by density of H2* and H2g to get rate 
         * coefficient for reaction */
        Cont_Dissoc_Rate_H2g = Cont_Dissoc_Rate_H2g / SDIV(H2_den_g);
        Cont_Dissoc_Rate_H2s = Cont_Dissoc_Rate_H2s / SDIV(H2_den_s);

        return;
}

STATIC void GetDissociationRateCoeff( diss_tran& tran )
{
        DEBUG_ENTRY( "GetDissociationRateCoeff()" );
        
        long index_min = ipoint( tran.energies[0] );
        long index_max = ipoint( tran.energies.back() ); 
        index_max = MIN2( index_max, rfield.nflux-1 );

        tran.rate_coeff = 0.;
        for(long i = index_min; i <= index_max; ++i)
        {
                /* Find cross section at given n, v, j, and photon energy */
                double photodiss_cs = MolDissocCrossSection( tran, rfield.anu(i) );
                                
                /* Compute integral of cross section and photon energy -- rate coefficient */
                tran.rate_coeff += photodiss_cs*( rfield.flux[0][i] + rfield.ConInterOut[i]+
                        rfield.outlin[0][i]+ rfield.outlin_noplot[i]  );
        }
}

double diatomics::GetDissociationRate( const diss_tran& tran )
{
        DEBUG_ENTRY( "diatomics::GetDissociationRate()" );

        long iElecLo = tran.initial.n;
        long iVibLo = tran.initial.v;
        long iRotLo = tran.initial.j;
                                        
        /* Compute rate, product of rate coefficient times density */
        return states[ ipEnergySort[iElecLo][iVibLo][iRotLo] ].Pop() * tran.rate_coeff;
}

double diatomics::Cont_Diss_Heat_Rate( void )
{
        DEBUG_ENTRY( "diatomics::Cont_Diss_Heat_Rate()" );

        /* 29 Jul 10 - NPA - this tells code to not compute detailed H2 dissociation heating rate
         * if Stancil rate is not used.  However, we also do not want to compute this rate if Stancil 
         * rate is on, but small H2 molecule is used.  Insert logic hear to not use rate if 
         * small H2 atom is on */

        if( !mole_global.lgStancil || !lgEnabled )
                return 0.;
        
        Mol_Photo_Diss_Rates();

        double Cont_Dissoc_Heat_Rate = 0.0;
        for( vector< diss_tran >::const_iterator dt = Diss_Trans.begin(); dt != Diss_Trans.end(); ++dt )
                Cont_Dissoc_Heat_Rate += (*this).GetHeatRate( *dt );

        return Cont_Dissoc_Heat_Rate;
}

double diatomics::GetHeatRate( const diss_tran& tran )
{
        DEBUG_ENTRY( "diatomics::GetHeatRate()" );
                                        
        long index_min = ipoint( tran.energies[0] );
        long index_max = ipoint( tran.energies.back() ); 
        index_max = MIN2( index_max, rfield.nflux-1 );
 
        long iElecLo = tran.initial.n;
        long iVibLo = tran.initial.v;
        long iRotLo = tran.initial.j;
        double rate = 0.;

        for( long i = index_min; i<= index_max; ++i )
        {
                /* Photon energy minus threshold (Cloudy convention) */
                double energy = MAX2( 0., rfield.anu(i) - tran.energies[0] );

                /* The density of the current H2(v,J) level */
                double density = states[ ipEnergySort[iElecLo][iVibLo][iRotLo] ].Pop();

                double photodiss_cs = MolDissocCrossSection( tran, rfield.anu(i) );
                double Rate_Coeff = photodiss_cs*( rfield.flux[0][i] + rfield.ConInterOut[i]+
                        rfield.outlin[0][i]+ rfield.outlin_noplot[i]  );

                /* The heating rate.  This is the product of the H2(v,J) density, the dissociation rate,
                 * and the energy of the photon (minus threshold).  Units are erg cm-3 s-1.  
                 * Sum over all possible H2 levels and dissociation energies. */
                rate += EN1RYD * energy * Rate_Coeff * density;
        }

        return rate;
}