diff --git a/ReleaseNotes.md b/ReleaseNotes.md index 86f1aaaa..5a3ed6c0 100644 --- a/ReleaseNotes.md +++ b/ReleaseNotes.md @@ -1,6 +1,12 @@ # 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. +## [NJOY2016.73](https://github.com/njoy/NJOY2016/pull/xxx) +This update fixes the following issues: + - Fix an issue in ACER for thermal scattering leading to energy values being out of order when plotting the coherent elastic scattering cross section (this issue only affects plots, the thermal scattering ACE files do not change). + - Increased allocation of an array in LEAPR to accommodate ENDF/B-VIII.1 thermal scattering evaluations and added a check to avoid an infinite loop when using a very fine beta grid. In addition, LEAPR will now warn the user about potential excessive calculation times and print out progression in the phonon expansion sum when the phonon expansion order is large. + - Fixing a few thing related to intel compiler warnings and errors. + ## [NJOY2016.72](https://github.com/njoy/NJOY2016/pull/308) This update fixes the following issues: - Fixed an issue in GROUPR related to an error coming up in production matrix calculations. Depending on when a user asks for a production matrix associated to a reaction, it is possible that the reference frame of the previous reaction is used instead (caused by erronously defining an already declared global variable as local with a "save" attribute). In some circumstances, this causes NJOY2016 to error out (with a message related to unsupported reference frames). No test results had to be updated due to this change. diff --git a/src/aceth.f90 b/src/aceth.f90 index 590f4f88..bd8ebbd6 100644 --- a/src/aceth.f90 +++ b/src/aceth.f90 @@ -1209,7 +1209,7 @@ subroutine tplots(nout,hk) endif write(nout,'(''0/'')') if (idpnc.eq.4.or.idpnc.eq.5) then - e=xss(itce+1)-xss(itce+1)/1000 + e=xss(itce+1) xs=xss(itce+nee+1)/e xs=xs/100 write(nout,'(1p,2e14.6,''/'')') e,xs @@ -1220,7 +1220,7 @@ subroutine tplots(nout,hk) if (idpnc.eq.4.or.idpnc.eq.5) xs=xs/e write(nout,'(1p,2e14.6,''/'')') e,xs if ((idpnc.eq.4.or.idpnc.eq.5).and.i.lt.nee) then - e=xss(itce+i+1)-xss(itce+i+1)/1000 + e=xss(itce+i+1) xs=xss(itce+nee+i)/e write(nout,'(1p,2e14.6,''/'')') e,xs endif @@ -1280,7 +1280,7 @@ subroutine tplots(nout,hk) endif enddo if (idpnc.eq.4.or.idpnc.eq.5) then - e=xss(itce+1)-xss(itce+1)/1000 + e=xss(itce+1) j=0 do while (j.lt.nie) j=j+1 @@ -1333,7 +1333,7 @@ subroutine tplots(nout,hk) tot=xs+xn+xielas write(nout,'(1p,2e14.6,''/'')') e,tot if (i.lt.nee.and.(idpnc.eq.4.or.idpnc.eq.5)) then - e=xss(itce+i+1)-xss(itce+i+1)/1000 + e=xss(itce+i+1) xs=xss(itce+nee+i)/e j=0 do while (j.lt.nie) @@ -2039,7 +2039,7 @@ subroutine tplots(nout,hk) if (k.eq.nang.and.un-u.gt.5*(u-ul)) un=u+3*(u-ul) p=1 p=p/nang - p=p/(un-ul) + if (un.ne.ul) p=p/(un-ul) ul=un enddo endif @@ -2083,7 +2083,7 @@ subroutine tplots(nout,hk) if (k.eq.nang.and.un-u.gt.5*(u-ul)) un=u+3*(u-ul) p=1 p=p/nang - p=p/(un-ul) + if (un.ne.ul) p=p/(un-ul) if (k.eq.1) write(nout,'(1p,2e14.6,''/'')') ul,zmin write(nout,'(1p,2e14.6,''/'')') u,p if (k.eq.nang) write(nout,'(1p,2e14.6,''/'')') un,zmin diff --git a/src/groupr.f90 b/src/groupr.f90 index 8f831c40..522d5a4e 100644 --- a/src/groupr.f90 +++ b/src/groupr.f90 @@ -7444,7 +7444,7 @@ subroutine getmf6(ans,ed,enext,idisc,yld,eg,ng,nl,iglo,ng2,nq,& real(kr)::zad,elo,ehi,apsx,enow,eihi,ep,epnext,en real(kr)::pspmax,yldd,el,eh,e0,g0,e1,e2,test,pe,disc102 real(kr)::val,fx,ex,cx,cxx,rn,dx - integer(kr)::nx,ncyc,n,ix + integer::nx,ncyc,n,ix integer,parameter::mxlg=65 real(kr)::term(mxlg),terml(mxlg) integer,parameter::maxss=500 diff --git a/src/leapr.f90 b/src/leapr.f90 index 4702512f..ac7b8aee 100644 --- a/src/leapr.f90 +++ b/src/leapr.f90 @@ -47,6 +47,9 @@ module leapm real(kr),dimension(:),allocatable::dwpix,dwp1 real(kr),dimension(:),allocatable::tempf,tempf1 + ! min phonon expansion for time warning message + integer,parameter,public::maxnphon=250 + contains subroutine leapr @@ -220,6 +223,7 @@ subroutine leapr integer::isym,mscr,maxb,isecs real(kr)::time character(4)::title(20) + character(60)::strng real(kr)::temp,emax character::text*80 real(kr),dimension(:),allocatable::bragg @@ -294,6 +298,12 @@ subroutine leapr read(nsysi,*) (alpha(i),i=1,nalpha) read(nsysi,*) (beta(i),i=1,nbeta) + ! warn for excessive computation time + if (nphon.gt.maxnphon) then + write(strng,'('' phonon expansion order is larger than '',i3)') maxnphon + call mess('leapr',strng,'calculation time may be excessive') + endif + !--open the output unit call openz(nout,1) @@ -373,11 +383,11 @@ subroutine leapr if (nd.gt.0) call discre(itemp) !--check for special hydrogen and deuterium options - if (ncold.gt.0) call coldh(itemp,temp) + if (ncold.gt.0) call coldh(itemp,temp) !--check for skold option for correlations - if ((nsk.eq.2) .and. (ncold.eq.0))& - call skold(itemp,temp,ssm,nalpha,nbeta,ntempr) + if ((nsk.eq.2) .and. (ncold.eq.0))& + call skold(itemp,temp,ssm,nalpha,nbeta,ntempr) !--continue temperature loop enddo @@ -445,6 +455,7 @@ subroutine contin(temp,itemp,np,maxn) !-------------------------------------------------------------------- use physics ! provides pi use mainio ! provides nsyso + use util ! provides timer ! externals real(kr)::temp integer::itemp,np,maxn @@ -452,7 +463,7 @@ subroutine contin(temp,itemp,np,maxn) integer::i,j,k,n,npn,npl,iprt,jprt integer,allocatable,dimension(:)::maxt character(3)::tag - real(kr)::al,be,bel,ex,exx,st,add,sc,alp,alw,ssct,ckk + real(kr)::al,be,bel,ex,exx,st,add,sc,alp,alw,ssct,ckk,time real(kr)::ff0,ff1,ff2,ff1l,ff2l,sum0,sum1 real(kr),dimension(:),allocatable::p,tlast,tnow,xa real(kr),parameter::therm=0.0253e0_kr @@ -499,8 +510,14 @@ subroutine contin(temp,itemp,np,maxn) do j=1,nbeta maxt(j)=nalpha+1 enddo - if (iprint.eq.2)& - write(nsyso,'(/'' normalization check for phonon expansion'')') + if (iprint.eq.2) then + write(nsyso,'(/'' normalization check for phonon expansion'')') + endif + if (maxn.gt.maxnphon) then + call timer(time) + write(nsyse,'(/'' performing phonon expansion sum'',& + &37x,f8.1,''s'')'),time + endif do n=2,maxn npn=np+npl-1 call convol(p,tlast,tnow,np,npl,npn,deltab,ckk) @@ -526,7 +543,18 @@ subroutine contin(temp,itemp,np,maxn) tlast(i)=tnow(i) enddo npl=npn + if (mod(n,maxnphon).eq.0) then + call timer(time) + write(nsyse,'(2x,i5,'' of '',i5,& + &'' loops done for phonon expansion sum'',17x,f8.1,''s'')')& + &n,maxn,time + endif enddo + if (maxn.gt.maxnphon) then + call timer(time) + write(nsyse,'(/'' done with phonon expansion sum'',& + &38x,f8.1,''s'')'),time + endif !--print out start of sct range for each beta if (iprint.ne.0) then @@ -866,8 +894,8 @@ subroutine trans(itemp) if (ded.lt.delta) delta=ded nu=1 if (iprt.eq.1.and.iprint.eq.2) write(nsyso,& - '(/'' delta d='',f12.6,5x,''delta b='',f12.6,& - &10x,''delta='',f12.6)') ded,deb,delta + '(/'' delta d='',e18.5,5x,''delta b='',e18.5,& + &10x,''delta='',e18.5)') ded,deb,delta !--make table of s-diffusion or s-free on this interval call stable(ap,sd,nsd,al,delta,iprt,nu,ndmax) @@ -1207,6 +1235,10 @@ subroutine sbfill(sb,nbt,delta,be,s,betan,nbeta,nbe,ndmax) else sb(i)=0 endif + ! if delta is to small for the current value of beta, increase it + do while (bet.eq.(bet+delta)) + delta=delta*10 + end do bet=bet+delta enddo return diff --git a/src/thermr.f90 b/src/thermr.f90 index 8287c94a..4ad8558d 100644 --- a/src/thermr.f90 +++ b/src/thermr.f90 @@ -2494,7 +2494,7 @@ real(kr) function sig(e,ep,u,tev,nalpha,alpha,nbeta,beta,sab) ! internals integer::nb1,na1,i,ib,ia real(kr)::rtev,bb,a,sigc,b,c,bbb,s,s1,s2,s3,arg - real(kr)::tfff,tfff2,rat + real(kr)::tfff,tfff2 real(kr),parameter::sigmin=1.e-10_kr real(kr),parameter::sabflg=-225.e0_kr real(kr),parameter::amin=1.e-6_kr diff --git a/src/vers.f90 b/src/vers.f90 index 199d1a8d..3d03a97e 100644 --- a/src/vers.f90 +++ b/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='2016.72' - character(8),public::vday='29Sep23' + character(8),public::vers='2016.73' + character(8),public::vday='xxDec23' end module version diff --git a/tests/67/referenceTape55 b/tests/67/referenceTape55 index 1eff81be..18cea4e3 100644 --- a/tests/67/referenceTape55 +++ b/tests/67/referenceTape55 @@ -134,149 +134,149 @@ 0 0 0 2/ 'coherent elastic'/ 0/ - 3.703013E-09 1.014675E-02/ + 3.706720E-09 1.013660E-02/ 3.706720E-09 1.013660E+00/ - 4.937350E-09 7.610062E-01/ + 4.942292E-09 7.602452E-01/ 4.942292E-09 2.804948E+00/ - 9.874699E-09 1.403878E+00/ + 9.884584E-09 1.402474E+00/ 9.884584E-09 2.625881E+00/ - 1.357772E-08 1.911642E+00/ + 1.359131E-08 1.909731E+00/ 1.359131E-08 2.201729E+00/ - 1.481205E-08 2.020272E+00/ + 1.482688E-08 2.018252E+00/ 1.482688E-08 2.393964E+00/ - 1.974941E-08 1.797270E+00/ + 1.976918E-08 1.795472E+00/ 1.976918E-08 1.950382E+00/ - 2.345241E-08 1.644072E+00/ + 2.347589E-08 1.642428E+00/ 2.347589E-08 1.728936E+00/ - 2.468676E-08 1.644133E+00/ + 2.471147E-08 1.642489E+00/ 2.471147E-08 2.017810E+00/ - 2.962411E-08 1.683192E+00/ + 2.965376E-08 1.681509E+00/ 2.965376E-08 1.923232E+00/ - 3.332712E-08 1.711251E+00/ + 3.336048E-08 1.709540E+00/ 3.336048E-08 1.755212E+00/ - 3.949880E-08 1.482443E+00/ + 3.953834E-08 1.480960E+00/ 3.953834E-08 1.537250E+00/ - 4.320181E-08 1.406893E+00/ + 4.324506E-08 1.405486E+00/ 4.324506E-08 1.436532E+00/ - 4.443615E-08 1.398026E+00/ + 4.448063E-08 1.396628E+00/ 4.448063E-08 1.496517E+00/ - 4.937350E-08 1.348214E+00/ + 4.942292E-08 1.346865E+00/ 4.942292E-08 1.402252E+00/ - 5.307651E-08 1.305726E+00/ + 5.312964E-08 1.304420E+00/ 5.312964E-08 1.312021E+00/ - 5.431085E-08 1.283486E+00/ + 5.436522E-08 1.282202E+00/ 5.436522E-08 1.324644E+00/ - 5.924820E-08 1.215473E+00/ + 5.930751E-08 1.214257E+00/ 5.930751E-08 1.224778E+00/ - 6.295122E-08 1.153886E+00/ + 6.301423E-08 1.152732E+00/ 6.301423E-08 1.160552E+00/ - 6.418555E-08 1.139373E+00/ + 6.424980E-08 1.138234E+00/ 6.424980E-08 1.161954E+00/ - 6.912290E-08 1.080037E+00/ + 6.919209E-08 1.078957E+00/ 6.919209E-08 1.114937E+00/ - 7.282591E-08 1.059305E+00/ + 7.289881E-08 1.058245E+00/ 7.289881E-08 1.064486E+00/ - 7.899759E-08 9.823054E-01/ + 7.907667E-08 9.813231E-01/ 7.907667E-08 9.839691E-01/ - 8.270061E-08 9.408516E-01/ + 8.278339E-08 9.399108E-01/ 8.278339E-08 9.410441E-01/ - 8.393494E-08 9.281334E-01/ + 8.401896E-08 9.272052E-01/ 8.401896E-08 9.435914E-01/ - 8.887230E-08 8.920616E-01/ + 8.896126E-08 8.911696E-01/ 8.896126E-08 9.007357E-01/ - 9.257531E-08 8.655718E-01/ + 9.266798E-08 8.647063E-01/ 9.266798E-08 8.661716E-01/ - 9.380965E-08 8.556303E-01/ + 9.390355E-08 8.547746E-01/ 9.390355E-08 8.597625E-01/ - 9.874699E-08 8.175920E-01/ + 9.884584E-08 8.167744E-01/ 9.884584E-08 8.206923E-01/ - 1.024500E-07 7.918202E-01/ + 1.025526E-07 7.910284E-01/ 1.025526E-07 7.920851E-01/ - 1.036844E-07 7.834388E-01/ + 1.037882E-07 7.826553E-01/ 1.037882E-07 7.888345E-01/ - 1.086218E-07 7.537321E-01/ + 1.087305E-07 7.529784E-01/ 1.087305E-07 7.554234E-01/ - 1.123248E-07 7.312507E-01/ + 1.124372E-07 7.305195E-01/ 1.124372E-07 7.309179E-01/ - 1.184965E-07 6.935426E-01/ + 1.186151E-07 6.928491E-01/ 1.186151E-07 6.943949E-01/ - 1.221995E-07 6.740268E-01/ + 1.223218E-07 6.733528E-01/ 1.223218E-07 6.736926E-01/ - 1.234338E-07 6.676232E-01/ + 1.235574E-07 6.669555E-01/ 1.235574E-07 6.684986E-01/ - 1.283712E-07 6.434305E-01/ + 1.284997E-07 6.427871E-01/ 1.284997E-07 6.457519E-01/ - 1.320742E-07 6.282751E-01/ + 1.322064E-07 6.276468E-01/ 1.322064E-07 6.278406E-01/ - 1.333086E-07 6.226498E-01/ + 1.334420E-07 6.220271E-01/ 1.334420E-07 6.230846E-01/ - 1.419489E-07 5.857435E-01/ + 1.420910E-07 5.851578E-01/ 1.420910E-07 5.852314E-01/ - 1.431833E-07 5.807670E-01/ + 1.433266E-07 5.801862E-01/ 1.433266E-07 5.817284E-01/ - 1.481205E-07 5.629007E-01/ + 1.482688E-07 5.623378E-01/ 1.482688E-07 5.631681E-01/ - 1.518236E-07 5.499820E-01/ + 1.519756E-07 5.494320E-01/ 1.519756E-07 5.494739E-01/ - 1.579952E-07 5.285388E-01/ + 1.581534E-07 5.280103E-01/ 1.581534E-07 5.281464E-01/ - 1.616982E-07 5.165681E-01/ + 1.618601E-07 5.160515E-01/ 1.618601E-07 5.161109E-01/ - 1.629326E-07 5.127136E-01/ + 1.630957E-07 5.122009E-01/ 1.630957E-07 5.126426E-01/ - 1.678700E-07 4.980629E-01/ + 1.680380E-07 4.975649E-01/ 1.680380E-07 4.979241E-01/ - 1.715730E-07 4.876653E-01/ + 1.717447E-07 4.871776E-01/ 1.717447E-07 4.871976E-01/ - 1.728073E-07 4.842017E-01/ + 1.729803E-07 4.837175E-01/ 1.729803E-07 4.840100E-01/ - 1.777447E-07 4.710363E-01/ + 1.779226E-07 4.705653E-01/ 1.779226E-07 4.707142E-01/ - 1.814477E-07 4.615694E-01/ + 1.816293E-07 4.611078E-01/ 1.816293E-07 4.611165E-01/ - 1.826820E-07 4.584592E-01/ + 1.828649E-07 4.580008E-01/ 1.828649E-07 4.580981E-01/ - 1.876194E-07 4.464894E-01/ + 1.878072E-07 4.460429E-01/ 1.878072E-07 4.462815E-01/ - 1.913224E-07 4.380819E-01/ + 1.915139E-07 4.376438E-01/ 1.915139E-07 4.376520E-01/ - 1.974941E-07 4.243997E-01/ + 1.976918E-07 4.239753E-01/ 1.976918E-07 4.240286E-01/ - 2.024315E-07 4.141005E-01/ + 2.026341E-07 4.136864E-01/ 2.026341E-07 4.138625E-01/ - 2.073687E-07 4.044132E-01/ + 2.075763E-07 4.040088E-01/ 2.075763E-07 4.040806E-01/ - 2.123061E-07 3.950784E-01/ + 2.125186E-07 3.946834E-01/ 2.125186E-07 3.947158E-01/ - 2.172434E-07 3.861311E-01/ + 2.174609E-07 3.857450E-01/ 2.174609E-07 3.857693E-01/ - 2.221808E-07 3.775742E-01/ + 2.224032E-07 3.771966E-01/ 2.224032E-07 3.772581E-01/ - 2.271182E-07 3.694263E-01/ + 2.273455E-07 3.690568E-01/ 2.273455E-07 3.690897E-01/ - 2.419302E-07 3.468392E-01/ + 2.421724E-07 3.464923E-01/ 2.421724E-07 3.465174E-01/ - 2.468676E-07 3.399270E-01/ + 2.471147E-07 3.395870E-01/ 2.471147E-07 3.396140E-01/ - 2.518049E-07 3.332882E-01/ + 2.520570E-07 3.329549E-01/ 2.520570E-07 3.329677E-01/ - 2.567423E-07 3.268914E-01/ + 2.569993E-07 3.265645E-01/ 2.569993E-07 3.265697E-01/ - 2.616796E-07 3.207289E-01/ + 2.619415E-07 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b/tests/80/CMakeLists.txt @@ -0,0 +1,9 @@ +configure_file("${CMAKE_CURRENT_SOURCE_DIR}/input" + "${CMAKE_CURRENT_BINARY_DIR}/input" COPYONLY ) + +configure_file("${CMAKE_CURRENT_SOURCE_DIR}/referenceTape24" + "${CMAKE_CURRENT_BINARY_DIR}/referenceTape24" COPYONLY ) + +add_test( NAME "Test80" + COMMAND ${Python3_EXECUTABLE} "../execute.py" + WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}" ) diff --git a/tests/80/input b/tests/80/input new file mode 100644 index 00000000..d8665fad --- /dev/null +++ b/tests/80/input @@ -0,0 +1,464 @@ +leapr +24 +H_HF/ +1 2 / +8 108/ +9.991673E-01 2.043608E+01 1 0/ +0/ +200 1325 1/ +1.000833E-13 1.202959E-13 1.445905E-13 1.737916E-13 2.088901E-13 +2.510769E-13 3.017837E-13 3.627311E-13 4.359872E-13 5.240379E-13 +6.298711E-13 7.570781E-13 9.099755E-13 1.093752E-12 1.314643E-12 +1.580144E-12 1.899265E-12 2.282836E-12 2.743871E-12 3.298015E-12 +3.964073E-12 4.764646E-12 5.726900E-12 6.883489E-12 8.273659E-12 +9.944583E-12 1.195296E-11 1.436695E-11 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4.12090-44 8 7 491425 + 7.239597+1 1.08317-42 8.701685+1 1.38898-41 1.045905+2 9.50179-41 8 7 491426 + 1.257133+2 3.71137-40 1.511020+2 8.69165-40 1.816182+2 1.25935-39 8 7 491427 + 2.182973+2 1.14603-39 2.623840+2 6.54474-40 3.153743+2 2.30658-40 8 7 491428 + 3.790664+2 4.85298-41 4.556216+2 5.79391-42 5.476376+2 3.65969-43 8 7 491429 + 6.582370+2 1.11585-44 7.911727+2 1.46186-46 8 7 491430 + 0.000000+0 0.000000+0 0 0 1 1 8 7 491431 + 1 2 8 7 491432 + 3.430000+2 2.117636+3 8 7 491433 + 8 7 099999 + 8 0 0 0 + 0 0 0 0 + -1 0 0 0 diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index e49b8759..ad93cfcc 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -81,3 +81,4 @@ add_subdirectory( "75" ) add_subdirectory( "76" ) add_subdirectory( "78" ) add_subdirectory( "79" ) +add_subdirectory( "80" )