This example serves as an example input that would allow a user to write the thermal scattering law S(α, β) describing hydrogen bound in water onto an existing PENDF tape. Note that parentheses following the forward slash will indicate the card number.
Card 1
exampleInputs/simple_H_H2O
The first line defines the module, which is THERMR.
The second line is Card 1, which has the following input values:
nendf 24
produced using the LEAPR module of NJOY)nin 23
RECONR/BROADR modules, for instance)nout 25 tape25 is the tape onto which THERMR writes its output
Card 2
exampleInputs/simple_H_H2O
| 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(α, β) 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
exampleInputs/simple_H_H2O
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
exampleInputs/simple_H_H2O
Card 4 specifies the tolerance and maximum energy to considered during this THERMR run.
tol 0.05 emax 0.625 eV