Merge pull request #251 from njoy/fix/mubar

Fix/mubar

ReleaseNotes.md

@@ -1,6 +1,11 @@
 # Release Notes—NJOY2016
 Given here are some release notes for NJOY2016. Each release is made through a formal [Pull Request](https://github.com/njoy/NJOY2016/pulls) made on GitHub. There are links in this document that point to each of those Pull Requests, where you can see in great details the changes that were made. Often the Pull Requests are made in response to an [issue](https://github.com/njoy/NJOY2016/issues). In such cases, links to those issues are also given.
 
+## [NJOY2016.68](https://github.com/njoy/NJOY2016/pull/xxx)
+This update fixes a number of minor issues:
+  - there was an indexing error in the calculation of inelastic thermal scattering mubar in ACER for IFENG=2 ACE files. Test 74 was added to track this issue.
+  - there was a division by zero that caused a segmentation fault in Debug mode, also for IFENG=2 ACE files.
+
 ## [NJOY2016.67](https://github.com/njoy/NJOY2016/pull/243)
 This update resolves a number of issues encountered when processing the newly released JENDL5 nuclear data library and TENDL-2021 library for evaluations with sub-actinide fission, and provides fixes for a few minor issues.
 

docs/testDescription.md

@@ -363,3 +363,9 @@ Tests 72 was added as a consequence of issue [\#188](https://github.com/njoy/NJO
 [[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/73/input)]
 
 Tests 73 was added as a consequence of issue [\#241](https://github.com/njoy/NJOY2016/issues/241). It verifies that GROUPR automated processing of MF10 for an evaluation with subactinide fission functions properly.
+
+## Test Problem 74
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/74/input)]
+
+Tests 74 was added to track an issue found in ACER while calculating inelastic thermal scattering mubar for IFENG=2 ACE files. This is a test for H in ZrH and is similar to test 69 (test 69 is for Zr in ZrH and is an IFENG=1 file).

src/aceth.f90

@@ -1454,7 +1454,7 @@ subroutine tplots(nout,hk)
 !                       xss(loc+3+k)
 !              endif
               ubar=ubar+xss(loc+3+k)*p/2
-              ubar=ubar+xss(loc+3+k-nang-2)*p/2
+              ubar=ubar+xss(loc+3+k-nang-3)*p/2
               sum=sum+p
             enddo
             cdl=xss(loc+3)
@@ -1526,7 +1526,7 @@ subroutine tplots(nout,hk)
             p=xss(loc+3)-cdl
             do k=1,nang
               ubar=ubar+xss(loc+3+k)*p/2
-              ubar=ubar+xss(loc+3+k-nang-2)*p/2
+              ubar=ubar+xss(loc+3+k-nang-3)*p/2
               sum=sum+p
             enddo
             cdl=xss(loc+3)
@@ -2068,7 +2068,7 @@ subroutine tplots(nout,hk)
       do j=2,nbini-1
          ep=(xss(loc+1)+epl)/2
          if (xss(loc+1).gt.epl) then
-            if (j.eq.2.or.ep/epl.gt.skip) then
+            if (j.eq.2.or.ep.gt.skip*epl) then
                write(nout,'(1p,e14.6,''/'')') ep
                ul=-1
                write(nout,'(1p,2e14.6,''/'')') -1.,zmin

src/vers.f90

@@ -3,6 +3,6 @@ module version
    ! These values are updated during the NJOY revision-control process.
    implicit none
    private
-   character(8),public::vers='2016.67'
-   character(8),public::vday='26May22'
+   character(8),public::vers='2016.68'
+   character(8),public::vday='xxXxx22'
 end module version

tests/74/CMakeLists.txt

@@ -0,0 +1,24 @@
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/input"
+               "${CMAKE_CURRENT_BINARY_DIR}/input" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape60"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape60" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape55"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape55" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape71"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape71" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape76"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape76" COPYONLY )
+
+configure_file("${RESOURCES}/n-001_H_001-ENDF8.0-Beta6.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape20" COPYONLY )
+
+configure_file("${RESOURCES}/tsl-HinZrH-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape21" COPYONLY )
+
+add_test( NAME "Test74"
+          COMMAND ${Python3_EXECUTABLE} "../execute.py"
+          WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}" )

tests/74/input

@@ -0,0 +1,40 @@
+-- case 3: thermal scattering inelastic and incoherent inelastic
+moder
+ 20 -30
+moder
+ 21 -40
+reconr
+ -30 -31 /
+ 'PENDF tape for ENDF/B-VIII.0 H-1'/
+ 125 2 0 /
+ 0.001 /
+ 'H-1 from ENDF/B-VIII.0' /
+ 'processed at 0.1% tolerance' /
+ 0 /
+broadr
+ -30 -31 -32
+ 125 1 /
+ 0.001 /
+ 296 /
+ 0 /
+thermr
+ -40 -32 -50 /
+ 7 125 20 1 2 1 0 1 221 1 /
+ 296 /
+ 0.001 1. /
+moder
+ -50 60
+acer
+ -30 -50 0 70 75                            / Card1
+ 2 1 1 .10 0                                / Card2
+ 'H in ZrH @296K from ENDF/B-VIII.0'        / Card3
+ 125 296 'hzrh' 1                          / Card8
+ 1001                                     / Card8a
+ 221 20 222 1 1 1. 2                       / Card9
+acer
+ 0 70 55 71 76 /
+ 7 1 1 -1/
+ 'H in ZrH @296K from ENDF/B-VIII.0 - check tape 1'
+viewr
+ 55 56
+stop