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Update gas list (and gas data) with additional species #27

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3a59e88
Update gas list
nichollsh Mar 24, 2026
240e675
Attribution
nichollsh Mar 24, 2026
f1c9ca5
Sign contributor agreement
nichollsh Mar 24, 2026
7703b1b
Remove duplicated lines
nichollsh Mar 25, 2026
3266b38
Homogenise syntax in set_spectrum
nichollsh Mar 26, 2026
0659fd4
Changes for PR review. Limit lines to 80chars. Homogenise array forma…
nichollsh Apr 1, 2026
98202a8
Make molar_weight array values consistent with NIST Web-book
nichollsh Apr 1, 2026
f66f0c4
Merge branch 'main' into mo/gaslist
nichollsh Apr 1, 2026
a57f6a1
Mk_cmd: use GNU standard FORTRAN rather than 2018
nichollsh Apr 1, 2026
964242d
Fix contributors typo from merge
nichollsh Apr 1, 2026
1423a11
Update src/radiance_core/gas_list_pcf.F90
nichollsh Apr 3, 2026
4dfd958
Update src/radiance_core/gas_list_pcf.F90
nichollsh Apr 3, 2026
6ca7359
Update src/radiance_core/gas_list_pcf.F90
nichollsh Apr 3, 2026
beb3a79
Restore fortran standard 2019 in Mk_cmd_azure
nichollsh Apr 3, 2026
b103614
Remove old photol_products and threshold_wavelength array entries
nichollsh Apr 3, 2026
cab4c1e
Restore missing array photol_fldname
nichollsh Apr 3, 2026
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1 change: 1 addition & 0 deletions CONTRIBUTORS.md
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Original file line number Diff line number Diff line change
Expand Up @@ -6,3 +6,4 @@
| mo-jmanners | James Manners | Met Office | 2025-12-18 |
| t00sa | Sam Clarke-Green | Met Office | 2026-03-02 |
| Pierre-siddall | Pierre Siddall | Met Office | 2026-03-16 |
| nichollsh | Harrison Nicholls | University of Cambridge | 2026-03-24 |
4 changes: 2 additions & 2 deletions make/Mk_cmd_azure_gfortran12_debug
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Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
#
# Pathnames for compilers and global options for naming files
#
FORTCOMP = gfortran -c -fcheck=all,no-recursion -fbacktrace -g -Wtabs -Werror -std=f2018
LINK = gfortran -Wl,-rpath=${NETCDFF_ROOT}/lib -fcheck=all,no-recursion -fbacktrace -g -Wtabs -Werror -std=f2018
FORTCOMP = gfortran -c -fcheck=all,no-recursion -fbacktrace -g -Wtabs -Werror -std=gnu
LINK = gfortran -Wl,-rpath=${NETCDFF_ROOT}/lib -fcheck=all,no-recursion -fbacktrace -g -Wtabs -Werror -std=gnu
LIBLINK = ar rvu
INCCDF_PATH = ${NETCDFF_ROOT}/include
LIBCDF_PATH = ${NETCDFF_ROOT}/lib
Expand Down
180 changes: 132 additions & 48 deletions src/interface_core/socrates_set_spectrum.F90
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Expand Up @@ -27,14 +27,20 @@ module socrates_set_spectrum
contains

subroutine set_spectrum(n_instances, spectrum, spectrum_name, spectral_file, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, &
l_nh3, l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, &
l_hfc125, l_hfc134a, l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, &
l_na, l_k, l_feh, l_crh, l_li, l_rb, l_cs, l_ph3, l_c2h2, l_hcn, &
l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, l_hono, l_ho2no2, &
l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, l_hf, l_cosso, &
l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, l_ch3cocho, &
l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, l_pan, &
l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, &
l_n2o3, l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, &
l_feo, l_ca, l_cao, l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, &
l_ps, l_po, l_pn, l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, &
l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, l_cn, l_ch3cl, l_ch3f, &
l_ch3br, &
l_all_gases, wavelength_blue)

use errormessagelength_mod, only: errormessagelength
Expand All @@ -58,14 +64,21 @@ subroutine set_spectrum(n_instances, spectrum, spectrum_name, spectral_file, &
character(len=*), intent(in), optional :: spectral_file

logical, intent(in), optional :: &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, &
l_nh3, l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, &
l_hfc125, l_hfc134a, l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, &
l_na, l_k, l_feh, l_crh, l_li, l_rb, l_cs, l_ph3, l_c2h2, l_hcn, &
l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, l_hono, l_ho2no2, &
l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, l_hf, l_cosso, &
l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, l_ch3cocho, &
l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, l_pan, &
l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, &
l_n2o3, l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, &
l_feo, l_ca, l_cao, l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, &
l_ps, l_po, l_pn, l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, &
l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, l_cn, l_ch3cl, l_ch3f, &
l_ch3br, &
l_all_gases

real(RealExt), intent(in), optional :: wavelength_blue

Expand Down Expand Up @@ -132,14 +145,21 @@ subroutine set_spectrum(n_instances, spectrum, spectrum_name, spectral_file, &
end if
! Remove gases that are not required
call compress_spectrum(spec, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases)
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, &
l_nh3, l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, &
l_hfc125, l_hfc134a, l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, &
l_na, l_k, l_feh, l_crh, l_li, l_rb, l_cs, l_ph3, l_c2h2, l_hcn, &
l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, l_hono, l_ho2no2, &
l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, l_hf, l_cosso, &
l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, l_ch3cocho, &
l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, l_pan, &
l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, &
l_n2o3, l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, &
l_feo, l_ca, l_cao, l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, &
l_ps, l_po, l_pn, l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, &
l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, l_cn, l_ch3cl, l_ch3f, &
l_ch3br, &
l_all_gases)
! Map the gas k-terms and weights to the sub-bands
call map_sub_bands(spec)
end if
Expand All @@ -150,38 +170,58 @@ end subroutine set_spectrum


subroutine compress_spectrum(spec, &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases)
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, &
l_nh3, l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, &
l_hfc125, l_hfc134a, l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, &
l_na, l_k, l_feh, l_crh, l_li, l_rb, l_cs, l_ph3, l_c2h2, l_hcn, &
l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, l_hono, l_ho2no2, &
l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, l_hf, l_cosso, &
l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, l_ch3cocho, &
l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, l_pan, &
l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, &
l_n2o3, l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, &
l_feo, l_ca, l_cao, l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, &
l_ps, l_po, l_pn, l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, &
l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, l_cn, l_ch3cl, l_ch3f, &
l_ch3br, &
l_all_gases)

use gas_list_pcf, only: &
ip_h2o, ip_co2, ip_o3, ip_n2o, ip_co, ip_ch4, ip_o2, ip_no, ip_so2, ip_no2, &
ip_nh3, ip_hno3, ip_n2, ip_cfc11, ip_cfc12, ip_cfc113, ip_hcfc22, ip_hfc125, &
ip_hfc134a, ip_cfc114, ip_tio, ip_vo, ip_h2, ip_he, ip_ocs, ip_na, ip_k, &
ip_feh, ip_crh, ip_li, ip_rb, ip_cs, ip_ph3, ip_c2h2, ip_hcn, ip_h2s, ip_ar, &
ip_o, ip_n, ip_no3, ip_n2o5, ip_hono, ip_ho2no2, ip_h2o2, ip_c2h6, ip_ch3, &
ip_h2co, ip_ho2, ip_hdo, ip_hcl, ip_hf, ip_cosso, ip_tosso, ip_yosos, &
ip_ch3cho, ip_ch3ooh, ip_ch3coch3, ip_ch3cocho, ip_chocho, ip_c2h5cho, &
ip_hoch2cho, ip_c2h5coch3, ip_mvk, ip_macr, ip_pan, ip_ch3ono2
ip_nh3, ip_hno3, ip_n2, ip_cfc11, ip_cfc12, ip_cfc113, ip_hcfc22, &
ip_hfc125, ip_hfc134a, ip_cfc114, ip_tio, ip_vo, ip_h2, ip_he, ip_ocs, &
ip_na, ip_k, ip_feh, ip_crh, ip_li, ip_rb, ip_cs, ip_ph3, ip_c2h2, ip_hcn, &
ip_h2s, ip_ar, ip_air, ip_o, ip_n, ip_no3, ip_n2o5, ip_hono, ip_ho2no2, &
ip_h2o2, ip_c2h6, ip_ch3, ip_h2co, ip_ho2, ip_hdo, ip_hcl, ip_hf, ip_cosso, &
ip_tosso, ip_yosos, ip_ch3cho, ip_ch3ooh, ip_ch3coch3, ip_ch3cocho, &
ip_chocho, ip_c2h5cho, ip_hoch2cho, ip_c2h5coch3, ip_mvk, ip_macr, ip_pan, &
ip_ch3ono2, ip_c2h3, ip_c2h4, ip_oh, ip_hco, ip_n2o4, ip_c2n2, ip_n2h4, &
ip_n2o3, ip_si, ip_sio, ip_sio2, ip_mg, ip_mg2, ip_mgo, ip_tio2, ip_fe, &
ip_feo, ip_ca, ip_cao, ip_alo, ip_na2, ip_nao, ip_naoh, ip_koh, ip_hminus, &
ip_ps, ip_po, ip_pn, ip_ch3sh, ip_ch3s, ip_c2h6s, ip_c2h6s2, ip_c3h4, &
ip_c4h3, ip_sih4, ip_s2, ip_sf6, ip_cs2, ip_s8, ip_cn, ip_ch3cl, ip_ch3f, &
ip_ch3br

implicit none

type(StrSpecData), intent(inout) :: spec

logical, intent(in), optional :: &
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, l_nh3, &
l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, l_hfc125, l_hfc134a, &
l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, l_na, l_k, l_feh, l_crh, l_li, &
l_rb, l_cs, l_ph3, l_c2h2, l_hcn, l_h2s, l_ar, l_o, l_n, l_no3, l_n2o5, &
l_hono, l_ho2no2, l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, &
l_hf, l_cosso, l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, &
l_ch3cocho, l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, &
l_pan, l_ch3ono2, l_all_gases
l_h2o, l_co2, l_o3, l_n2o, l_co, l_ch4, l_o2, l_no, l_so2, l_no2, &
l_nh3, l_hno3, l_n2, l_cfc11, l_cfc12, l_cfc113, l_hcfc22, &
l_hfc125, l_hfc134a, l_cfc114, l_tio, l_vo, l_h2, l_he, l_ocs, &
l_na, l_k, l_feh, l_crh, l_li, l_rb, l_cs, l_ph3, l_c2h2, l_hcn, &
l_h2s, l_ar, l_air, l_o, l_n, l_no3, l_n2o5, l_hono, l_ho2no2, &
l_h2o2, l_c2h6, l_ch3, l_h2co, l_ho2, l_hdo, l_hcl, l_hf, l_cosso, &
l_tosso, l_yosos, l_ch3cho, l_ch3ooh, l_ch3coch3, l_ch3cocho, &
l_chocho, l_c2h5cho, l_hoch2cho, l_c2h5coch3, l_mvk, l_macr, l_pan, &
l_ch3ono2, l_c2h3, l_c2h4, l_oh, l_hco, l_n2o4, l_c2n2, l_n2h4, &
l_n2o3, l_si, l_sio, l_sio2, l_mg, l_mg2, l_mgo, l_tio2, l_fe, &
l_feo, l_ca, l_cao, l_alo, l_na2, l_nao, l_naoh, l_koh, l_hminus, &
l_ps, l_po, l_pn, l_ch3sh, l_ch3s, l_c2h6s, l_c2h6s2, l_c3h4, &
l_c4h3, l_sih4, l_s2, l_sf6, l_cs2, l_s8, l_cn, l_ch3cl, l_ch3f, &
l_ch3br, &
l_all_gases

integer :: i, j, i_sub, n_band_absorb
logical :: l_retain_absorb(spec%gas%n_absorb), l_retain_major
Expand Down Expand Up @@ -235,6 +275,7 @@ subroutine compress_spectrum(spec, &
retain_absorber(ip_hcn, l_hcn ) .or. &
retain_absorber(ip_h2s, l_h2s ) .or. &
retain_absorber(ip_ar, l_ar ) .or. &
retain_absorber(ip_air, l_air ) .or. &
retain_absorber(ip_o, l_o ) .or. &
retain_absorber(ip_n, l_n ) .or. &
retain_absorber(ip_no3, l_no3 ) .or. &
Expand Down Expand Up @@ -263,7 +304,50 @@ subroutine compress_spectrum(spec, &
retain_absorber(ip_mvk, l_mvk ) .or. &
retain_absorber(ip_macr, l_macr ) .or. &
retain_absorber(ip_pan, l_pan ) .or. &
retain_absorber(ip_ch3ono2, l_ch3ono2 )) then
retain_absorber(ip_ch3ono2, l_ch3ono2 ) .or. &
retain_absorber(ip_c2h3, l_c2h3 ) .or. &
retain_absorber(ip_c2h4, l_c2h4 ) .or. &
retain_absorber(ip_oh, l_oh ) .or. &
retain_absorber(ip_hco, l_hco ) .or. &
retain_absorber(ip_n2o4, l_n2o4 ) .or. &
retain_absorber(ip_c2n2, l_c2n2 ) .or. &
retain_absorber(ip_n2h4, l_n2h4 ) .or. &
retain_absorber(ip_n2o3, l_n2o3 ) .or. &
retain_absorber(ip_si, l_si ) .or. &
retain_absorber(ip_sio, l_sio ) .or. &
retain_absorber(ip_sio2, l_sio2 ) .or. &
retain_absorber(ip_mg, l_mg ) .or. &
retain_absorber(ip_mg2, l_mg2 ) .or. &
retain_absorber(ip_mgo, l_mgo ) .or. &
retain_absorber(ip_tio2, l_tio2 ) .or. &
retain_absorber(ip_fe, l_fe ) .or. &
retain_absorber(ip_feo, l_feo ) .or. &
retain_absorber(ip_ca, l_ca ) .or. &
retain_absorber(ip_cao, l_cao ) .or. &
retain_absorber(ip_alo, l_alo ) .or. &
retain_absorber(ip_na2, l_na2 ) .or. &
retain_absorber(ip_nao, l_nao ) .or. &
retain_absorber(ip_naoh, l_naoh ) .or. &
retain_absorber(ip_koh, l_koh ) .or. &
retain_absorber(ip_hminus, l_hminus ) .or. &
retain_absorber(ip_ps, l_ps ) .or. &
retain_absorber(ip_po, l_po ) .or. &
retain_absorber(ip_pn, l_pn ) .or. &
retain_absorber(ip_ch3sh, l_ch3sh ) .or. &
retain_absorber(ip_ch3s, l_ch3s ) .or. &
retain_absorber(ip_c2h6s, l_c2h6s ) .or. &
retain_absorber(ip_c2h6s2, l_c2h6s2 ) .or. &
retain_absorber(ip_c3h4, l_c3h4 ) .or. &
retain_absorber(ip_c4h3, l_c4h3 ) .or. &
retain_absorber(ip_sih4, l_sih4 ) .or. &
retain_absorber(ip_s2, l_s2 ) .or. &
retain_absorber(ip_sf6, l_sf6 ) .or. &
retain_absorber(ip_cs2, l_cs2 ) .or. &
retain_absorber(ip_s8, l_s8 ) .or. &
retain_absorber(ip_cn, l_cn ) .or. &
retain_absorber(ip_ch3cl, l_ch3cl ) .or. &
retain_absorber(ip_ch3f, l_ch3f ) .or. &
retain_absorber(ip_ch3br, l_ch3br )) then
l_retain_absorb(i)=.true.
end if
end do
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