Merge pull request #335 from njoy/develop

NJOY2016.75
njoy · Apr 30, 2024 · e35894e · e35894e
2 parents a0a3340 + 8eb1348
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diff --git a/.github/workflows/ContinuousIntegration.yml b/.github/workflows/ContinuousIntegration.yml
@@ -27,7 +27,7 @@ jobs:
       run: |
         which ${{matrix.vFortran}}
         ${{matrix.vFortran}} --version
-    - uses: actions/checkout@v3
+    - uses: actions/checkout@v4
     - name: mkdir bin
       run: mkdir bin
     - name: cmake

diff --git a/ReleaseNotes.md b/ReleaseNotes.md
@@ -1,6 +1,16 @@
 # Release Notes&mdash;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.
 
+## [NJOY2016.75](https://github.com/njoy/NJOY2016/pull/xxx)
+This update fixes the following issues:
+  - Corrected a typo in the gateff subroutine in thermr (changed 1220 into 1200, see issue #76)
+
+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:
   - Correct the Euler-Mascheroni constant (this has an influence on the Coulomb wave functions and therefore influences LRF=7 evaluations that have charged particle channels)

diff --git a/docs/testDescription.md b/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.
diff --git a/src/acefc.f90 b/src/acefc.f90
@@ -17,7 +17,7 @@ module acefc
    real(kr)::aw0,tz
 
    ! parameters for continuous nxs block
-   integer::len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,nxsd(8)
+   integer::len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,nxsd(5)
 
    ! parameters for continuous jxs block
    integer::esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
@@ -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)
@@ -286,17 +286,25 @@ subroutine first(nendf,npend,nout,nethr,itab,matd,tempd,newfor,iopp)
       call contio(npend,0,0,scr,nb,nw)
       if (math.ne.matd)&
         call error('first','desired temperature not found.',' ')
-      za=scr(1)
-      za=nint(za)
+      za=nint(scr(1))
       awr=scr(2)
       nxp=n2h
       jscr=7
-      if (iverf.ge.5) call contio(npend,0,0,scr(jscr),nb,nw)
-      if (iverf.ge.5) jscr=jscr+6
-      if (iverf.eq.6) call contio(npend,0,0,scr(jscr),nb,nw)
-      if (iverf.eq.6) jscr=jscr+6
+      is=0
+      if (iverf.ge.5) then
+         call contio(npend,0,0,scr(jscr),nb,nw)
+         jscr=jscr+6
+         is=nint(scr(10)) ! endf-5 and endf-6 both store liso
+      endif
+      if (iverf.eq.6) then
+         call contio(npend,0,0,scr(jscr),nb,nw)
+         jscr=jscr+6
+      endif
       awi=1
       izai=1
+      izaid=nint(scr(1))
+      ia=mod(izaid,1000)
+      iz=(izaid-ia)/1000
       if (iverf.eq.6) then
          awi=scr(13)
          nlib=nint(scr(17))
@@ -4879,7 +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.
    !-------------------------------------------------------------------
@@ -4888,7 +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
@@ -4918,18 +4926,28 @@ subroutine acelod(nin,suff,matd,tempd,newfor,mcnpx,ismooth)
    nnex=0
    nwscr=1000000
    allocate(scr(nwscr))
-   do i=1,8
+   do i=1,5
       nxsd(i)=0
    enddo
    do i=1,2
       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
@@ -4968,7 +4986,6 @@ subroutine acelod(nin,suff,matd,tempd,newfor,mcnpx,ismooth)
       endif
    endif
    ntrp=ntrpp
-   izaid=nint(za)
    call dater(hdt)
    hd='  '//hdt
 
@@ -11076,9 +11093,10 @@ subroutine aceprt(hk)
      &6x,''*                     *'',9x,''ntrp'',i10/&
      &6x,''*     processed by    *'',8x,''ntype'',i10/&
      &6x,''*                     *'',9x,''ndnf'',i10/&
-     &6x,''*        njoy         *'',10x,''esz'',i10/&
-     &6x,''*                     *'',11x,''nu'',i10/&
-     &6x,''***********************'',10x,''mtr'',i10/&
+     &6x,''*        njoy         *'',12x,''z'',i10/&
+     &6x,''*                     *'',12x,''a'',i10/&
+     &6x,''***********************'',12x,''s'',i10/&
+     &39x,''esz'',i10/40x,''nu'',i10/39x,''mtr'',i10/&
      &39x,''lqr'',i10/39x,''tyr'',i10/38x,''lsig'',i10/&
      &39x,''sig'',i10/38x,''land'',i10/39x,''and'',i10/&
      &38x,''ldlw'',i10//39x,''dlw'',i10/39x,''gpd'',i10/&
@@ -11089,7 +11107,7 @@ subroutine aceprt(hk)
      &37x,''dndat'',i10/38x,''ldnd'',i10/39x,''dnd'',i10/&
      &37x,''ptype'',i10/38x,''ntro'',i10/37x,''ploct'',i10///&
      &6x,''hk---'',a70)')&
-     hz,aw0,tz,hd,hm,len2,nes,ntr,nr,ntrp,ntype,ndnf,esz,&
+     hz,aw0,tz,hd,hm,len2,nes,ntr,nr,ntrp,ntype,ndnf,iz,ia,is,esz,&
      nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,gpd,mtrp,lsigp,&
      sigp,landp,andp,ldlwp,dlwp,yp,fis,end,iurpt,nud,dndat,ldnd,&
      dnd,ptype,ntro,ploct,hk
@@ -12938,7 +12956,7 @@ subroutine aceout(itype,nace,ndir,hk,izn,awn,mcnpx)
       endif
       write(nout,'(4(i7,f11.0))') (izn(i),awn(i),i=1,16)
       write(nout,'(8i9)')&
-        len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,(nxsd(i),i=1,8),&
+        len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,(nxsd(i),i=1,5),&
         esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
         gpd,mtrp,lsigp,sigp,landp,andp,ldlwp,dlwp,yp,fis,end,&
         iurpt,nud,dndat,ldnd,dnd,(jxsd(i),i=1,2),ptype,ntro,ploct
@@ -12956,14 +12974,14 @@ subroutine aceout(itype,nace,ndir,hk,izn,awn,mcnpx)
       if (mcnpx.eq.0) then
          write(nout) hz(1:10),aw0,tz,hd,hk,hm,&
            (izn(i),awn(i),i=1,16),&
-           len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,(nxsd(i),i=1,8),&
+           len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,(nxsd(i),i=1,5),&
            esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
            gpd,mtrp,lsigp,sigp,landp,andp,ldlwp,dlwp,yp,fis,end,&
            iurpt,nud,dndat,ldnd,dnd,(jxsd(i),i=1,2),ptype,ntro,ploct
       else
          write(nout) hz(1:13),aw0,tz,hd,hk,hm,&
            (izn(i),awn(i),i=1,16),&
-           len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,(nxsd(i),i=1,8),&
+           len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,(nxsd(i),i=1,5),&
            esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
            gpd,mtrp,lsigp,sigp,landp,andp,ldlwp,dlwp,yp,fis,end,&
            iurpt,nud,dndat,ldnd,dnd,(jxsd(i),i=1,2),ptype,ntro,ploct
@@ -13926,7 +13944,7 @@ subroutine acefix(nin,itype,nout,ndir,iprint,nplot,suff,&
       endif
       read (nin,'(4(i7,f11.0))') (izo(i),awo(i),i=1,16)
       read (nin,'(8i9)')&
-        len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,(nxsd(i),i=1,8),&
+        len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,(nxsd(i),i=1,5),&
         esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
         gpd,mtrp,lsigp,sigp,landp,andp,ldlwp,dlwp,yp,fis,end,&
         iurpt,nud,dndat,ldnd,dnd,(jxsd(i),i=1,2),ptype,ntro,ploct
@@ -14004,13 +14022,13 @@ subroutine acefix(nin,itype,nout,ndir,iprint,nplot,suff,&
    else if (itype.eq.2) then
       if (mcnpx.eq.0) then
         read(nin) hz(1:10),aw0,tz,hd,hko,hm,(izo(i),awo(i),i=1,16),&
-          len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,(nxsd(i),i=1,8),&
+          len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,(nxsd(i),i=1,5),&
           esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
           gpd,mtrp,lsigp,sigp,landp,andp,ldlwp,dlwp,yp,fis,end,&
           iurpt,nud,dndat,ldnd,dnd,(jxsd(i),i=1,2),ptype,ntro,ploct
       else
         read(nin) hz(1:13),aw0,tz,hd,hko,hm,(izo(i),awo(i),i=1,16),&
-          len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,(nxsd(i),i=1,8),&
+          len2,izaid,nes,ntr,nr,ntrp,ntype,ndnf,is,iz,ia,(nxsd(i),i=1,5),&
           esz,nu,mtr,lqr,tyr,lsig,sig,land,and,ldlw,dlw,&
           gpd,mtrp,lsigp,sigp,landp,andp,ldlwp,dlwp,yp,fis,end,&
           iurpt,nud,dndat,ldnd,dnd,(jxsd(i),i=1,2),ptype,ntro,ploct