Remove numcro and ktzero from DopperAndResolutionBroadener setup

Make sure the auxiliary grid creation does not use uninitialized variables

Closes #52

See merge request rnsd/sammy!73

Update the integration bounds for doppler broadening and self-indication experiments

See merge request rnsd/sammy!71

limits

calculate broaden data are not correctly set as.

This first commit updates the bounds, ensures that
the bounds in the new version extends lower and higher than previous.
In addition, the epsilon to compare the data for these
cases has been set higher.

In the next commit the epsilon will be reset and the results
be rebased

Remove the array dimension output from LPT  file

See merge request rnsd/sammy!70

Set PNT flag for MT=18, 19 and 102 explicitly. 
Fix results from SAMDIST (unitialized vars).

See merge request rnsd/sammy!67

Wiarda, Dorothea authored 3 years ago and Wiarda, Dorothea committed 3 years ago

Revert an *.n32 result file that got
udated by mistake

Rebase line as needed.

change environment for CI

See merge request rnsd/sammy!69

in order to prevent module from trying
to go and grab MPI versions of HDF5.

Consolidate the use of the number of isotopes (use data in calcData and resParData)

See merge request rnsd/sammy!66

Brown, Jesse authored 3 years ago and Wiarda, Dorothea committed 3 years ago

Address review comments

Wiarda, Dorothea authored 3 years ago and Wiarda, Dorothea committed 3 years ago

Remove kiniso and kkkiso
Remove nnniso and niniso
Remove Iq_iso

Consolidate the calls to broaden

See merge request rnsd/sammy!65

for keeping track of the isotopes

getData/addData operate on the summed (assumed isotope 1) data.

Thus, functions that doppler broaden or resolution broaden no
have the duplicate code that did the normalization and conversion.

This allows to have a more consistentsignature for all
broadening.

Rebaseline tests

See merge request rnsd/sammy!57

Also make sure the precision can be set case specific

the parameters from the covariance file instead of the parameter
file.
Rebaselined as needed.
Fixed two overstepped bounds, rebasedlined as needed

Environment set by sourcing ${SCALE}/ci/toolchain/linux/gcc48-mpi.sh

Consolidate program flow in SAMMY

See merge request rnsd/sammy!62