[DFTB-Plus-User] problem with installation

[Ben Hourahine]

Hello Farzad,

do you need excited state calculations? If not disable WITH_ARPACK := 0
in make.config.

Otherwise, you can compile arpack yourself, then (if its a static .a
file) tell the DFTB+ build to use its location in make.arch :

ARPACK_LIBS =  -L/your/path/to/library -larpack

if its a dynamic arpack build (.so) you need to also include its
location in your LDPATH variable (and keep the library, as it will load
every time you run).

Regards

Ben

On 22/06/2019 14:42, Farzad Molani wrote:
> I know,  but I don't know how can I unstall arpack?
> The package downloaded and now I need help to install it.
> Please note that, I don't permit to login as a root.
>
> On Saturday, June 22, 2019, RICCARDO ROZZA
> <rozza.riccardo at studium.unict.it
> <mailto:rozza.riccardo at studium.unict.it>> wrote:
>
>     Dear Farzad,
>
>     It seems that you need to install the arpack library (ld: cannot
>     find -larpack).
>     All the best,
>
>     Riccardo.
>
>>     On 22 Jun 2019, at 10:01, Farzad Molani <f.molani at gmail.com
>>     <mailto:f.molani at gmail.com>> wrote:
>>
>>
>>     Dear DFTB users,
>>     I want to install the newest version of DFTB+. The source and
>>     executable files
>>     from http://www.dftbplus.org/download/dftb-stable/
>>     <http://www.dftbplus.org/download/dftb-stable/>  have been
>>     downloaded and untarred. I try to install the software based on
>>     instructions on INSTALL.rst, but I got the following error after
>>     the make.
>>     .
>>     .
>>     .
>>     .
>>     w.o dispuffdata.o inputdata.o pmlocalisation.o repcont.o
>>     repspline.o reppoly.o xlbomd.o extlagrangian.o linresp.o
>>     linrespgrad.o qm.o linrespcommon.o arpack.o eigensolver.o
>>     typegeometry.o simplemixer.o numderivs2.o potentials.o
>>     thirdorder.o charges.o dftbplusu.o geoopt.o steepdesc.o gdiis.o
>>     orbitalequiv.o broydenmixer.o stress.o etemp.o hermite.o
>>     factorial.o intrinsicpr.o mixer.o andersonmixer.o
>>     elecconstraints.o angmomentum.o eigenvects.o parser.o hsdutils2.o
>>     unitconversion.o oldcompat.o typegeometryhsd.o oldskdata.o
>>     densitymatrix.o populations.o repulsive.o spinorbit.o forces.o
>>      -L/home/fmolani/DFTB+/dftbplus-18.2/_build/external/xmlf90
>>     -lxmlf90
>>      -L/home/fmolani/DFTB+/dftbplus-18.2/_build/external/fsockets
>>     -lfsockets  
>>     -L/apps/intel/2015/composer_xe_2015.3.187/mkl/lib/intel64
>>     -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core  -larpack -liomp5
>>     ld: cannot find -larpack
>>     make[1]: *** [dftb+] Error 1
>>     make[1]: Leaving directory
>>     `/home/fmolani/DFTB+/dftbplus-18.2/_build/prog/dftb+'
>>     make: *** [dftb+] Error 2
>>
>>     I would appreciate to help me to solve the problem.
>>     Best regards, Farzad
>>     -- 
>>     Farzad Molani
>>     Postdoctoral Research Fellow
>>     School of Pharmaceutical Science and Technology
>>     Tianjin University
>>     Building 24, Room A205
>>     92 Weijin Road, Nankai District
>>     <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>     P. R. China
>>     <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>     Tel.: +8617526526420
>>     Email: f.molani at gmail.com
>>     <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
>>     <mailto:fmolani at dena.kntu.ac.ir>
>>
>>
>>     -- 
>>     Farzad Molani
>>     Postdoctoral Research Fellow
>>     School of Pharmaceutical Science and Technology
>>     Tianjin University
>>     Building 24, Room A205
>>     92 Weijin Road, Nankai District
>>     <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>     P. R. China
>>     <https://www.google.com/maps/search/92+Weijin+Road,+Nankai+District+%0D%0A+P.+R.+China?entry=gmail&source=g>
>>     Tel.: +8617526526420
>>     Email: f.molani at gmail.com
>>     <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
>>     <mailto:fmolani at dena.kntu.ac.ir>
>>     _______________________________________________
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>>     <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>
>
>
>
> -- 
> Farzad Molani
> Postdoctoral Research Fellow
> School of Pharmaceutical Science and Technology
> Tianjin University
> Building 24, Room A205
> 92 Weijin Road, Nankai District
> P. R. China
> Tel.: +8617526526420
> Email: f.molani at gmail.com
> <mailto:f.molani at gmail.com> and f.molani at tju.edu.cn
> <mailto:fmolani at dena.kntu.ac.ir>
>
>
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-- 
        Dr.  B.  Hourahine,  Senior  lecturer
            SUPA, Department  of  Physics,
             University  of  Strathclyde,
              John  Anderson  Building,
          107 Rottenrow, Glasgow G4 0NG, UK.                    
  +44 141 548 2325, benjamin.hourahine at strath.ac.uk

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance

The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263

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