[molpro-user] Problem with spin-orbit calculation

[Andy May]

Hi,

I made a bug report for the code author to look at your proposed changes:

https://www.molpro.net/bugzilla/show_bug.cgi?id=4137

I also suggest to download a more recent tarball, 2010.1.26 is more than 
1 year old.

Best wishes,

Andy	

On 02/08/13 15:15, s13mc107 at mail.saitama-u.ac.jp wrote:
> Dear Molpro Users,
>
> I'm having a serious problem.
>
> When I performed spin-orbit calculation, got error message.
>
> --------------------------------------------------------------------
> forrtl: severe (64): input conversion error, unit -5, file Internal
> Formatted Read
> Image              PC                Routine            Line
> Source
> molpro.exe         000000000316AAEE  Unknown               Unknown
> Unknown
> molpro.exe         0000000003169586  Unknown               Unknown
> Unknown
> molpro.exe         00000000030F9960  Unknown               Unknown
> Unknown
> molpro.exe         000000000308D82F  Unknown               Unknown
> Unknown
> molpro.exe         000000000308CD37  Unknown               Unknown
> Unknown
> molpro.exe         00000000030B3EEE  Unknown               Unknown
> Unknown
> molpro.exe         00000000030B25E7  Unknown               Unknown
> Unknown
> molpro.exe         0000000000C58A20  Unknown               Unknown
> Unknown
> molpro.exe         0000000001E0948A  Unknown               Unknown
> Unknown
> molpro.exe         0000000000944757  Unknown               Unknown
> Unknown
> molpro.exe         0000000000943E7E  Unknown               Unknown
> Unknown
> molpro.exe         0000000000A9BE09  Unknown               Unknown
> Unknown
> molpro.exe         00000000009AF49D  Unknown               Unknown
> Unknown
> molpro.exe         000000000040E769  Unknown               Unknown
> Unknown
> molpro.exe         000000000040C8A4  Unknown               Unknown
> Unknown
> molpro.exe         0000000000489F45  Unknown               Unknown
> Unknown
> molpro.exe         0000000000409941  Unknown               Unknown
> Unknown
> molpro.exe         00000000004098DC  Unknown               Unknown
> Unknown
> libc.so.6          000000364621E576  Unknown               Unknown
> Unknown
> molpro.exe         00000000004097D9  Unknown               Unknown
> Unknown
>
> --------------------------------------------------------------------
>
>
> Here I would like to show both of input and output files below
> (log file is nothing).
>
> ---------------------------input file--------------------------------
>
> ***, spin-orbit coupling
> memory,1000,m
> cartesian
> basis=vdz
> symmetry,x
> geometry={Br1;
>            H1 Br1 r1;
>            Br2 H1 r2 Br1 a1;}
>
>     r1=3.10577640 bohr
>     r2=3.10571417 bohr
>     a1=141.987501 ang
>
>     {hf;maxit,500;wf,71,1,1}
>     {multi;
>      maxit,40;occ,27,10;closed,20,8;
>      wf,71,1,1;state,2;
>      wf,71,2,1;state,1}
>     !dAp
>     {ci;occ,27,10;closed,20,8;wf,71,1,1;state,1;save,4010.2}
>     !dAdp
>     {ci;occ,27,10;closed,20,8;wf,71,2,1;state,1;save,4020.2}
>     !dAp2
>     {ci;occ,27,10;closed,20,8;wf,71,1,1;state,2;save,4022.2}
>
>     {ci;hlsmat,ls,4010.2,4020.2,4022.2;print,hls=0}
>
> --------------------------end input file-----------------------------
>
>
> --------------------------error output file--------------------------
> 1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-
> J. Werner, P.J. Knowles, 1987
>
>     ******************************
>     *** Spin-orbit calculation ***
>     ******************************
>
>
>     Spin-orbit matrix elements
>     ==========================
>
> ------------------------end error output file------------------------
>
>
> So I edited Molpro/src/seward/sew_molpro.F.
>
> Specifically I added codes 'subroutine seward_perm'
> (labeled the arrows).
>
> ---------------subroutine seward_perm(arround 620th line)------------
>
> c.....loop over all SAOs
> c     write(6,*) 'icart=',icart
>        do 50 isk=1,nsk
>        minj=nts(isk)+1
>        do 20 i=nts(isk)+1,nts(isk)+nt(isk)
> c     write(6,*) 'incoming lablist, i=',i,'  lablist=',lablist(i)
>        fac=1.0d0
>        label=lablist(i)
>        do ll=0,mxlmom
>          if(label(2:2).eq.anglab(ll)) then
>            write(label(1:1),'(i1)') ll+1
>            goto 200
>          endif
>        enddo
>        errorstatus=0                                <=
>        read(label,'(1x, 3i1)',err=51) ix,iy,iz      <=
>        if ( errorstatus.eq.1 ) then                 <=
> 51      continue                                   <=
>        endif                                        <=
>        ll=ix+iy+iz
>        label(1:1)=anglab(ll)
>
> ---------------------------------------------------------------------
>
> As a result, I didn't get error message.
> Is this wrong?
>
>
> Molpro version is 2010.1 and patch level is 26.
>
> Here is my machine spec.
> CPU : Intel Core i7 3770S 3.1GHz 8MB 4Core 8Threads TDP65W
> OS : Linux Fedora 17 (x86_64)
> Fortrancompliler : Intel composer_xe_2011_sp1.7.256 version12.1.0
>
> And compilekeywords are : -mpp -mppbase /opt/mpich2/include
>                            -auto-ga-tcgmsg-mpich2 -ifort -icc
>                            -openmp -lapack -blas
>
>
> Best regards.
>
>
>
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