[DFTB-Plus-User] ARPACK related installation issue..DFTB+-18.1

[siddheshwar chopra]

Dear All,
I am trying to build DFTB+ on a multicore linux system, particularly the
MPI version with ARPACK and DFTD3. The compilation successfully included
the DFTD3, but does not pick the already installed ARPACK (libarpack.a is
in /usr/lib). I am getting the error that ARPACK is needed for excited
state calculations everytime.

I then checked the "make.config" file and found the following lines:

# Whether the ARPACK library (needed by TD-DFTB) should be linked with DFTB+
*# Only affects serial build (MPI-version is built without ARPACK/TD-DFTB).*
WITH_ARPACK := 1

Do these lines mean that excited state calcs. are possible ONLY in serial
mode? Please help. If thats the case then, excited state optimization would
be a tough task perhaps.

Regards,

-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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