Merge pull request #391 from njoy/fix/endf81-primary-capture-gammas

ENDF/B-VIII.1 Discrete primary gamma format discrepancy handling in ACER

Author: whaeck

ReleaseNotes.md

@@ -5,11 +5,12 @@ Given here are some release notes for NJOY2016. Each release is made through a f
 This update fixes the following issues:
   - GROUPR output now correctly distinguishes between level numbers and isomeric numbers when extracting nuclide production.
   - LEAPR now sets the EMAX value in MF1 MT451 to be equal to the B(4) value in MF7 MT4.
+  - PURR now uses quicksort instead of bubble sort, which leads to a significant speedup in this module. This change should have no effect on the values of the probability table.
+  - ACER now correctly handles discrete primary gammas in File 6 for the ENDF/B-VIII.1 release, which uses a different format than JEFF and JENDL libraries.
 
 In addition, this update added the following features and changes:
   - Added optional card9a to GROUPR to support extracting MF=9 and MF=10 production channels with resulting level numbers greater than 9.
-
-The cmake files were simplified to allow for the use of LLVM's flang compiler. A minor update was mode to GROUPR as well to allow for compilation with LLVM flang.
+  - Two group structures were added to GROUPR (the apollo 99-group structure and the ecco 1962-group structure). The shem epm 295-group structure and shem cea/epm 361-group structure were updated as well.
 
 ## [NJOY2016.78](https://github.com/njoy/NJOY2016/pull/361)
 This update fixes the following issues:

src/acefc.f90

@@ -45,6 +45,9 @@ module acefc
    integer::mt103,mt104,mt105,mt106,mt107
    integer::mpmin,mpmax,mdmin,mdmax,mtmin,mtmax,m3min,m3max,m4min,m4max
 
+   !-- adding variables to hold the library and version
+   integer::nlib,lrel,nver
+
    ! record parameters for Type-2 binary files
    integer::ner,nbw
 
@@ -152,6 +155,9 @@ subroutine acetop(nendf,npend,ngend,nace,ndir,iprint,itype,mcnpx,&
    call repoz(nendf)
    call tpidio(nendf,0,0,b,nb,nw)
    call contio(nendf,0,0,b,nb,nw)
+   !-- get library 
+   nlib = n1h
+
    call contio(nendf,0,0,b,nb,nw)
    if (n1h.ne.0) then
       iverf=4
@@ -162,6 +168,11 @@ subroutine acetop(nendf,npend,ngend,nace,ndir,iprint,itype,mcnpx,&
    endif
    write(nsyso,'(/'' using endf-'',i1,'' format'')') iverf
 
+   !-- get library release 
+   call contio(nendf,0,0,b,nb,nw)
+   lrel = l1h
+   nver=n2h
+
    !--assign scratch files
    mscr=10
    mscr=iabs(mscr)
@@ -8669,6 +8680,25 @@ subroutine acelpp(next,matd,ngmt,nin)
                                  'reset to 1.e-5 eV')
                         ep=1.e-5_kr
                      endif
+                     !-- ENDF-8.1 formats primary gamma energy as the outgoing
+                     !-- energy at each incident energy. JENDL (and JEFF) format
+                     !-- them as the binding energy. NJOY expects the binding 
+                     !-- energy so this logic changes the value if the evaluation
+                     !-- is from ENDF-8.1. This will hopefully be resolved before
+                     !-- the next ENDF release. 
+                     if (law.eq.1.and.ep.lt.zero) then 
+                        if (nlib.eq.0.and.nver.eq.8.and.lrel.eq.1) then
+                            !-- convert to the (negated) binding energy value
+                            ep=ep+ei*awr/(awr+1)
+                            call mess('acelpp',&
+                                      'Handling MF6 ENDF-8.1 discrete primary gamma ',&
+                                      'format by converting to JENDL format')
+                        else 
+                             call mess('acelpp',&
+                                      'Handling MF6 discrete primary gammas by ',&
+                                      'assuming the JENDL-5.0 format.')
+                        endif
+                     endif
                      if (law.eq.2) ep=ep-awr*ei/(awr+1)
                      dise(ki)=ep
                      if (ki.gt.1) then
@@ -8691,6 +8721,18 @@ subroutine acelpp(next,matd,ngmt,nin)
                                  'reset to 1.e-5 eV')
                         ep=1.e-5_kr
                      endif
+                     !-- ENDF-8.1 formats primary gamma energy as the outgoing
+                     !-- energy at each incident energy. JENDL (and JEFF) format
+                     !-- them as the binding energy. NJOY expects the binding 
+                     !-- energy so this logic changes the value if the evaluation
+                     !-- is from ENDF-8.1. This will hopefully be resolved before
+                     !-- the next ENDF release 
+                     if (law.eq.1.and.ep.lt.zero) then 
+                        if (nlib.eq.0.and.nver.eq.8.and.lrel.eq.1) then
+                            !-- convert to the (negated) binding energy value
+                            ep=ep+ei*awr/(awr+1)
+                        endif
+                     endif
                      if (law.eq.2) ep=ep-awr*ei/(awr+1)
                      if (ki.gt.1.) then
                         if (ep.eq.scr(5+2*(ki-1)))&
@@ -8703,7 +8745,7 @@ subroutine acelpp(next,matd,ngmt,nin)
                      !--found a new discrete energy.  insert it into
                      !--the existing dise array, making sure to
                      !--maintain a highest to lowest energy order.
-                     if (abs(scr(5+2*ki)).gt.abs(dise(1))) then
+                     if (abs(ep).gt.abs(dise(1))) then
                         do m=nd0,1,-1
                            dise(m+1)=dise(m)
                         enddo
@@ -8827,8 +8869,15 @@ subroutine acelpp(next,matd,ngmt,nin)
             !--photon.
             if (nd0.ne.0.and.nd.eq.nd0) then
                do nn=1,nd
-                  if (law.eq.1.and.scr(5+2*nn).lt.zero)&
-                               scr(5+2*nn)=-scr(5+2*nn)+ei*awr/(awr+1)
+                  if (law.eq.1.and.scr(5+2*nn).lt.zero) then
+                     !-- if ENDF8.1, don't need to convert to gamma energy
+                     !-- from binding energy - just negate
+                     if (nlib.eq.0.and.nver.eq.8.and.lrel.eq.1) then
+                        scr(5+2*nn)=-scr(5+2*nn)
+                     else
+                        scr(5+2*nn)=-scr(5+2*nn)+ei*awr/(awr+1)
+                     endif
+                  endif
                enddo
             elseif (nd0.ne.0.and.nd.ne.nd0) then
                !--if nd=0 then must insert all discrete photons
@@ -8865,7 +8914,15 @@ subroutine acelpp(next,matd,ngmt,nin)
                   !--to account for the incident neutron energy.
                   do m=nd0,1,-1
                      ep=dise(m)
-                     if (law.eq.1.and.ep.lt.zero)ep=-ep+ei*awr/(awr+1)
+                     if (law.eq.1.and.ep.lt.zero) then 
+                        !-- if ENDF8.1, don't need to convert to gamma energy
+                        !-- from binding energy - just negate
+                        if (nlib.eq.0.and.nver.eq.8.and.lrel.eq.1) then
+                           ep=-ep
+                        else
+                           ep=-ep+ei*awr/(awr+1)
+                        endif
+                     endif
                      if (law.eq.2)ep=ep+ei*awr/(awr+1)
                      scr(5+2*m)=ep
                      scr(6+2*m)=zero

tests/87/CMakeLists.txt

@@ -0,0 +1,12 @@
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/input"
+               "${CMAKE_CURRENT_BINARY_DIR}/input" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape41"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape41" COPYONLY )
+
+configure_file("${RESOURCES}/n-078_Pt_190-ENDF8.1.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape20" COPYONLY )
+
+add_test( NAME "Test87"
+          COMMAND ${Python3_EXECUTABLE} "../execute.py"
+          WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}" )

tests/87/input

@@ -0,0 +1,31 @@
+-- n-078_Pt_190_converted ACE file
+moder
+ 20 -21
+reconr
+ -21 -22/
+ 'reconr/pendf tape for ENDF81 Pt190'/
+ 7825 0/
+ .001/
+ 0 /
+broadr
+ -21 -22 -23/
+ 7825 1 0 0/
+ .001/
+ 293.6/
+ 0/
+purr
+ -21 -23 -24/
+ 7825 1 1 20 4 1 2/
+ 293.6 /
+ 1.e10 /
+ 0/
+moder
+ -24 34
+acer
+ -21 -24 0 41 42
+ 1 0 1 .10 /
+ 'fast acer tape for n-078_Pt_190_converted' /
+ 7825 293.6 /
+ /
+ /
+stop