H in H2O (Single temperature)¶

This example serves as an example input that would allow a user to write the thermal scattering law \(S(\alpha,\beta)\) describing hydrogen bound in water onto an existing PENDF tape. Note that parentheses following the forward slash will indicate the card number.

Card 1

thermr
  24 23 25                   / (1) nendf nin nout

The first line defines the module, which is THERMR.

The second line is Card 1, which has the following input values:

nendf

24

tape24 contains thermal scatteing data (typically, this is

produced using the LEAPR module of NJOY)

nin

23

tape23 contains the input PENDF tape (this may come our of

RECONR/BROADR modules, for instance)

nout

25

tape25 is the tape onto which THERMR writes its output

Card 2

thermr
  24 23 25                   / (1) nendf nin nout
  101 1301 8 1 2 0 0 2 222 2 / (2) matde matdp nbin ntemp iin 
                             /     icoh iform natom mtref iprint

matde	101	Set to 101. This must match the ID used to generate the thermal scattering data tape (in this case, tape24). If using LEAPR to get tape24, then this must match the first value on Card 4 of the LEAPR input (mat).
matdp	1301	Set to 1301. This must match the material identification number used to generate tape23. For example, if tape23 was generated using BROADR, then this might match the first value of Card 2 (mat1).
nbin	8	Requesting 8 equiprobable bins in the final THERMR ouput
ntemp	1	Requesting 1 temperature. This must match the number of values provided on Card 3 of the THERMR input
iin	2	The value of 2 here asserts that the inelastic scattering cross sections should be generated by reading in the scattering law \(S(\alpha,\beta)\) from the tape24
icoh	0	No elastic option is requested
iform	0	The value of 0 here indicates E-E’-mu ordering, which is the standard
natom	2	This is the number of principal atoms
mtref	222	The inelastic output on tape25 will be written to MF=6/MT=222 and the elastic output (if it were applicable) would be written to MF=6/MT=223
iprint	2	Maximum printing verbosity requested

Card 3

thermr
  24 23 25                   / (1) nendf nin nout
  101 1301 8 1 2 0 0 2 222 2 / (2) matde matdp nbin ntemp iin 
                             /     icoh iform natom mtref iprint
  296.0                      / (3) temperature

Card 3 is a list of the temperatures desired for this THERMR run. The number of values on this line must match the ntemp value provided in Card 2. Additionally, any temperatures specified here must have corresponding data available in the input thermal scattering (tape24) file and the input PENDF (tape23) tape. Here, we choose 296.0 K.

Card 4

thermr
  24 23 25                   / (1) nendf nin nout
  101 1301 8 1 2 0 0 2 222 2 / (2) matde matdp nbin ntemp iin 
                             /     icoh iform natom mtref iprint
  296.0                      / (3) temperature
  .05 .625                   / (4) tolerance emax

Card 4 specifies the tolerance and maximum energy to considered during this THERMR run.

tol

0.05

Tolerance used while refining energy cross sections.

emax

0.625 eV

Maximum neutron energy for which thermal treatment will be applied