HITRAN - Trovemaster/exocross GitHub Wiki

ExoCross can be used with the standard HITRAN line list by adding the HITRANkeyword anywhere in the input file (outside any sections). This will also require the partition function (pf) and isotopologue number (iso) defined.

HITRAN broadening parameters will be used unless the species-section is given, which specifies the broadening. The .states file is not required and ignored if given. The HITRAN total statistical weights are used directly.

For example:

Temperature  296.0
Range 0.0  10000.0

Npoints 10001

absorption
gauss
hwhm 0.5 (cm-1)

hitran
iso 261
pf 1000.0

output C2H2_ab_g0.5
Transitions  26_hit12.par

HITRAN keyword can also also used for writing in the HITRAN output. In this case the broadening parameters are expected to be specified for air and self as part of the SPECIES section, including delta. To invoke HITRAN output use WRITE next to the HITRAN keyword, which starts a section, which should be ended either by END or an emty line. The ID_ISO should be also specified using ISO keyword.

Temperature  1900.0
Range 0.0  10000.0

absorption
stick
threshold -1e-25

hitran write

iso 28

pressure  1.0
species 
     air   gamma 0.0155 n 0.41 t0 298.0  ratio 0.82 delta 0.000
     self  gamma 0.1070 n 0.77 t0 298.0  ratio 0.18 delta 0.000
end

mass 40.0

output NO_1900K_HITRAN

States 15N16O.states

Transitions  NO_128_N15.trans.head

The following example allows one to specify the error codes (6 values) for the HITRAN format outputs. It is still a part of the HITRAN WRITE section, the six keywords (error-E, error-S, error-Air, error-self, error-delta) start lines with the corresponding specifications. The Energy and Intensity (S) lines are used to give the ranges of he quantum numbers for different error codes. The other four can hold only one error code.

 hitran write
  error-E  qn 4 ierr 4  vmax  10 ierr 3  vmax  20 ierr 2  vmax  30  ierr 1  vmax  40 ierr 0  vmax  100 
  error-S  qn 4 ierr 5  vmax  10 ierr 4  vmax  20 ierr 3  vmax  100 
  error-Air   ierr 4
  error-self  ierr 4
  error-n     ierr 4
  error-delta ierr 0
 end

Here write indicates that the HITRAN-stick-like list will be printed. qn 4 indicates the quantum number (4th column in States after J's columns); ierror 4 vmax 10 means that the error code 4 is applied for all values of qn less or equal to 10 etc. error-Air ierr 4 indicates that the error code for the Air-broadening is 4.