Feature/zaoption

ReleaseNotes.md

@@ -4,7 +4,11 @@ Given here are some release notes for NJOY2016. Each release is made through a f
 ## [NJOY2016.75](https://github.com/njoy/NJOY2016/pull/xxx)
 This update fixes the following issues:
 
-In addition, this update made a small change to the NXS array for continuous energy and photonuclear ACE files (iopt = 1 and 5). In both cases, the isomeric state S, atom number Z and mass number A are now stored in NXS(9), NXS(10) and NXS(11) respectively.
+In addition, this update made added the following features and changes:
+  - A small change to the NXS array for continuous energy and photonuclear ACE files (iopt = 1 and 5): in both cases, the isomeric state S, atom number Z and mass number A are now stored in NXS(9), NXS(10) and NXS(11) respectively.
+  - A new input option for acer was introduced for setting the zaid identifier of the continuous energy and photonuclear ACE files (iopt = 1 and 5):
+      - use za in the zaid regardless of the metastable state of the nuclide (default, this is how NJOY has always worked)
+      - use the metastable zaid rules (MCNP 6.3 or lower) in which we use za for ground state nuclides and use za + 300 + s * 100 for metastable nuclides (Am242 and Am242m are exceptions to this rule, for these we use 95642 and 95242 respectively)
 
 ## [NJOY2016.74](https://github.com/njoy/NJOY2016/pull/327)
 This update fixes the following issues:

docs/testDescription.md

@@ -381,3 +381,33 @@ Tests 75 was added to track an issue found in ACER when multiple temperatures we
 [[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/76/input)]
 
 Tests 76 was added to track a few CCCCR issues. Unfortunately, these issues were related to a binary file so we cannot verify the content of the file just yet. At the very least, we now have a test to verify if CCCCR actually runs (there was previously a crash on this input).
+
+## Test Problem 78
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/78/input)]
+
+Tests 78 was added to track an ACER issue for heating numbers in photonuclear file. When calculating heating numbers based on ENDF LAW=2, ACER assumed that the yield of the secondary particle is always 1, which is correct in all cases except when MT5 is used as a lumped reaction.
+
+## Test Problem 79
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/79/input)]
+
+Tests 79 was added to track an issue in HEATR when calculating the average outgoing energy from a distribution that uses multiple interpolation ranges in TAB1 records. Mainly nuclides using MF5 instead of MF6 are impacted by this change (e.g. Sn119 and Sn122 from ENDF/B-VIII.0).
+
+## Test Problem 80
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/80/input)]
+
+Tests 80 was added to track an issue in LEAPR that caused an inifite loop to occur when the beta grid contains very small values.
+
+## Test Problem 81
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/81/input)]
+
+Tests 81 was added as a test for background R-matrix elements that were added to the ENDF/B-VIII.1 Sr88 evaluation.
+
+## Test Problem 82
+
+[[input](https://raw.githubusercontent.com/njoy/NJOY2016/master/tests/82/input)]
+
+Tests 82 was added to track the new ZAID options in ACER added in NJOY2016.75.

src/acefc.f90

@@ -85,7 +85,7 @@ module acefc
 contains
 
    subroutine acetop(nendf,npend,ngend,nace,ndir,iprint,itype,mcnpx,&
-     suff,hk,izn,awn,matd,tempd,newfor,iopp,ismooth,thin)
+     suff,hk,izn,awn,matd,tempd,newfor,iopp,ismooth,thin,izaoption)
    !--------------------------------------------------------------------
    ! Prepare an ACE fast continuous file.
    !--------------------------------------------------------------------
@@ -94,7 +94,7 @@ subroutine acetop(nendf,npend,ngend,nace,ndir,iprint,itype,mcnpx,&
    use endf   ! provides endf routines and variables
    ! externals
    integer::nendf,npend,ngend,nace,ndir,iprint,itype,matd,newfor,iopp,ismooth,i
-   integer::mcnpx
+   integer::mcnpx,izaoption
    real(kr)::suff
    character(70)::hk
    integer::izn(16)
@@ -205,7 +205,7 @@ subroutine acetop(nendf,npend,ngend,nace,ndir,iprint,itype,mcnpx,&
    call atend(mscr,0)
 
    !--load ace data into memory.
-   call acelod(mscr,suff,matd,tempd,newfor,mcnpx,ismooth)
+   call acelod(mscr,suff,matd,tempd,newfor,mcnpx,ismooth,izaoption)
 
    !--print ace file.
    if (iprint.gt.0) call aceprt(hk)
@@ -4887,7 +4887,7 @@ subroutine gamout(ngend,nendf,nout,nf12c,matd)
    return
    end subroutine gamout
 
-   subroutine acelod(nin,suff,matd,tempd,newfor,mcnpx,ismooth)
+   subroutine acelod(nin,suff,matd,tempd,newfor,mcnpx,ismooth,izaoption)
    !-------------------------------------------------------------------
    ! Load data in ace format from the input file.
    !-------------------------------------------------------------------
@@ -4896,7 +4896,7 @@ subroutine acelod(nin,suff,matd,tempd,newfor,mcnpx,ismooth)
    use util ! repoz,dater,error,skiprz,sigfig
    use endf ! provides endf routines and variables
    ! externals
-   integer::nin,matd,newfor,mcnpx,ismooth
+   integer::nin,matd,newfor,mcnpx,ismooth,izaoption
    real(kr)::suff,tempd
    ! internals
    integer::nwscr,nnu,nnup,kfis,mtnr,mtntr,i,nnud,nnf
@@ -4933,11 +4933,21 @@ subroutine acelod(nin,suff,matd,tempd,newfor,mcnpx,ismooth)
       jxsd(i)=0
    enddo
    call repoz(nin)
-   iza=nint(za)
+   iza=izaid
    aw0=awr
    write(hm,'(''   mat'',i4)') matd
    tz=tempd*bk/emev
-   zaid=iza+suff
+   zaid=izaid+suff
+   if (izaoption.eq.1.and.is.gt.0) then
+      zaid=izaid+300+100*is+suff
+   endif
+   if (izaoption.eq.1.and.izaid.eq.95242) then
+      if (is.eq.0) then
+         zaid=izaid+400+suff
+      elseif (is.eq.1) then
+         zaid=izaid+suff
+      endif
+   endif
    if (mcnpx.eq.0) then
       if (izai.eq.1) then
          write(hz,'(f9.2,''c'')') zaid

src/acepn.f90

@@ -25,7 +25,7 @@ module acepn
 contains
 
    subroutine acephn(nendf,npend,nace,ndir,matd,tempd,iprint,mcnpx,&
-     ityp,suff,hk,izn,awn)
+     ityp,suff,hk,izn,awn,izaoption)
    !-------------------------------------------------------------------
    ! Prepare ACE photo-nuclear files.
    !-------------------------------------------------------------------
@@ -36,7 +36,7 @@ subroutine acephn(nendf,npend,nace,ndir,matd,tempd,iprint,mcnpx,&
    use endf  ! provides endf routines and variables
    use acecm ! provides bachaa,eavl,ptleg2,pttab2
    ! externals
-   integer::nendf,npend,nace,ndir,matd,iprint,mcnpx,ityp
+   integer::nendf,npend,nace,ndir,matd,iprint,mcnpx,ityp,izaoption
    real(kr)::tempd,suff
    integer::izn(16)
    real(kr)::awn(16)
@@ -1825,6 +1825,16 @@ subroutine acephn(nendf,npend,nace,ndir,matd,tempd,iprint,mcnpx,&
 
    !--print and write the photonuclear file
    zaid=za+suff
+   if (izaoption.eq.1.and.is.gt.0) then
+      zaid=za+300+100*is+suff
+   endif
+   if (izaoption.eq.1.and.za.eq.95242) then
+      if (is.eq.0) then
+         zaid=za+400+suff
+      elseif (is.eq.1) then
+         zaid=za+suff
+      endif
+   endif
    if (mcnpx.eq.0) then
       write(hz,'(f9.2,''u'')') zaid
    else

src/acer.f90

@@ -132,6 +132,17 @@ subroutine acer
    !    itype    ace output type (1, 2, or 3, default=1)
    !    suff     id suffix for zaid (default=.00)
    !    nxtra    number of iz,aw pairs to read in (default=0)
+   !    izaopt   the zaid option
+   !               0   use za in the zaid regardless of the metastable state
+   !                   of the nuclide (default)
+   !               1   use the metastable zaid rules (MCNP 6.3 or lower):
+   !                     - use za for ground state nuclides
+   !                     - use za + 300 + s * 100 for metastable
+   !                       nuclides
+   !                   Am242 and Am242m are exceptions to this rule, for
+   !                   these we use 95642 and 95242 respectively
+   !             this option only affects fast and photonuclear files when
+   !             they are created by acer (iopt = 1 and iopt = 5)
    ! card 3
    !    hk       descriptive character string (70 char max)
    !             delimited by quotes
@@ -235,7 +246,7 @@ subroutine acer
 
    ! internals
    integer::nendf,npend,ngend,nace,ndir
-   integer::iopt,iprint,itype,nxtra,nza
+   integer::iopt,iprint,itype,nxtra,nza,izaoption
    integer::matd
    real(kr)::tempd
    integer::newfor,iopp,ismooth
@@ -280,7 +291,8 @@ subroutine acer
    itype=1
    suff=0
    nxtra=0
-   read(nsysi,*) iopt,iprint,itype,suff,nxtra
+   izaoption=0
+   read(nsysi,*) iopt,iprint,itype,suff,nxtra,izaoption
    mcnpx=0
    if (iopt.lt.0) then
       mcnpx=1
@@ -327,10 +339,15 @@ subroutine acer
       if (ismooth.ne.0.and.ismooth.ne.1) then
          call error('acer','illegal ismooth.',' ')
       endif
+      if (izaoption.ne.0.and.izaoption.ne.1) then
+         call error('acer','illegal izaopt.',' ')
+      endif
       if (iopp.eq.0) write(nsyso,&
         '(/'' photons will not be processed'')')
       if (ismooth.eq.0) write(nsyso,&
         '(/'' smoothing operation will not be performed'')')
+      if (izaoption.eq.1) write(nsyso,&
+        '(/'' zaids will be formatted using the metastable za rules'')')
       mte=0
       z(1)=0
       z(2)=0
@@ -442,7 +459,7 @@ subroutine acer
    !--prepare fast ace data
    if (iopt.eq.1) then
       call acetop(nendf,npend,ngend,nace,ndir,iprint,itype,mcnpx,suff,&
-        hk,izn,awn,matd,tempd,newfor,iopp,ismooth,thin)
+        hk,izn,awn,matd,tempd,newfor,iopp,ismooth,thin,izaoption)
 
    !--prepare thermal ace data
    else if (iopt.eq.2) then
@@ -462,7 +479,7 @@ subroutine acer
    !--prepare photo-nuclear data
    else if (iopt.eq.5) then
       call acephn(nendf,npend,nace,ndir,matd,tempd,iprint,&
-        mcnpx,itype,suff,hk,izn,awn)
+        mcnpx,itype,suff,hk,izn,awn,izaoption)
 
    !--print or edit ace files
    else if (iopt.ge.7.and.iopt.le.8) then

tests/82/CMakeLists.txt

@@ -0,0 +1,51 @@
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/input"
+               "${CMAKE_CURRENT_BINARY_DIR}/input" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape26"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape26" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape27"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape27" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape28"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape28" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape29"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape29" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape36"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape36" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape37"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape37" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape38"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape38" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape39"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape39" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape46"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape46" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape47"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape47" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape48"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape48" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape49"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape49" COPYONLY )
+
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape56"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape56" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape57"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape57" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape58"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape58" COPYONLY )
+configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape59"
+               "${CMAKE_CURRENT_BINARY_DIR}/referenceTape59" COPYONLY )
+
+configure_file("${RESOURCES}/n-027_Co_058-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape20" COPYONLY )
+configure_file("${RESOURCES}/n-027_Co_058m1-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape30" COPYONLY )
+configure_file("${RESOURCES}/n-095_Am_242-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape40" COPYONLY )
+configure_file("${RESOURCES}/n-095_Am_242m1-ENDF8.0.endf"
+               "${CMAKE_CURRENT_BINARY_DIR}/tape50" COPYONLY )
+
+add_test( NAME "Test82"
+          COMMAND ${Python3_EXECUTABLE} "../execute.py"
+          WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}" )

tests/82/input

@@ -0,0 +1,117 @@
+-- - - - - - - - - - - - - - - - - - - - - - - - - -
+reconr
+ 20 21
+ 'Co58'/
+ 2722 /
+ 0.001/
+ 0/
+broadr
+ 20 21 22
+ 2722 1 0 0 0. /
+ 0.001/
+ 293.6 /
+ 0/
+-- Co58 izaopt=0 -> zaid = 27058.01c
+acer
+ 20 22 0 26 27
+ 1 0 1 .01 0 0 /
+ 'Co58 izaopt=0 -> zaid = 27058.01c'/
+ 2722 293.6
+ 1 1/
+ /
+-- Co58 izaopt=1 -> zaid = 27058.01c
+acer
+ 20 22 0 28 29
+ 1 0 1 .01 0 1 /
+ 'Co58 izaopt=1 -> zaid = 27058.01c'/
+ 2722 293.6
+ 1 1/
+ /
+-- - - - - - - - - - - - - - - - - - - - - - - - - -
+reconr
+ 30 21
+ 'Co58m1'/
+ 2723 /
+ 0.001/
+ 0/
+broadr
+ 30 21 22
+ 2723 1 0 0 0. /
+ 0.001/
+ 293.6 /
+ 0/
+-- Co58m1 izaopt=0 -> zaid = 27058.01c
+acer
+ 30 22 0 36 37
+ 1 0 1 .01 0 0 /
+ 'Co58m1 izaopt=0 -> zaid = 27058.01c'/
+ 2723 293.6
+ 1 1/
+ /
+-- Co58m1 izaopt=1 -> zaid = 27458.01c
+acer
+ 30 22 0 38 39
+ 1 0 1 .01 0 1 /
+ 'Co58m1 izaopt=1 -> zaid = 27458.01c'/
+ 2723 293.6
+ 1 1/
+ /
+-- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+reconr
+ 40 21
+ 'Am242'/
+ 9546 /
+ 0.001/
+ 0/
+broadr
+ 40 21 22
+ 9546 1 0 0 0. /
+ 0.001/
+ 293.6 /
+ 0/
+-- Am242 izaopt=0 -> zaid = 95242.01c
+acer
+ 40 22 0 46 47
+ 1 0 1 .01 0 0 /
+ 'Am242 izaopt=0 -> zaid = 95242.01c'/
+ 9546 293.6
+ 1 1/
+ /
+-- Am242 izaopt=1 -> zaid = 95642.01c
+acer
+ 40 22 0 48 49
+ 1 0 1 .01 0 1 /
+ 'Am242 izaopt=1 -> zaid = 95642.01c'/
+ 9546 293.6
+ 1 1/
+ /
+-- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
+reconr
+ 50 21
+ 'Am242m1'/
+ 9547 /
+ 0.001/
+ 0/
+broadr
+ 50 21 22
+ 9547 1 0 0 0. /
+ 0.001/
+ 293.6 /
+ 0/
+-- Am242m1 izaopt=0 -> zaid = 95242.01c
+acer
+ 50 22 0 56 57
+ 1 0 1 .01 0 0 /
+ 'Am242m1 izaopt=0 -> zaid = 95242.01c'/
+ 9547 293.6
+ 1 1/
+ /
+-- Am242m1 izaopt=1 -> zaid = 95242.01c
+acer
+ 50 22 0 58 59
+ 1 0 1 .01 0 1 /
+ 'Am242m1 izaopt=1 -> zaid = 95242.01c'/
+ 9547 293.6
+ 1 1/
+ /
+stop