Dalton forum

Posted: **04 Dec 2017, 12:54**

Dear DALTON developers and users,

This is Hirotoshi Mori at Ochanomizu University, Japan.
I'm a quite new user of DALTON.

I just finished downloading the latest DALTON2016 as a tar.gz file.
I expanded the compressed source codes, and tried to compile them by following installation instruction.
The command I used was shown below.

./setup
cd build
make

I could start my compilation process properly, however, I met the following error in the end of the compilation.

Code: Select all

[ 83%] Building Fortran object CMakeFiles/dalton.dir/DALTON/sirius/sir_mep.F.o
[ 84%] Building Fortran object CMakeFiles/dalton.dir/DALTON/sirius/sir_qfit.F.o
/home/mori/src/dalton-release-2016-130ffaa0613bb3af6cac766fc8183d6df7d68917/DALTON/sirius/sir_qfit.F:81.32:

      use qfit_variables, only : qfit_multipole_rank                    
                                1
Error: Symbol 'qfit_multipole_rank' referenced at (1) not found in module 'qfit_variables'
/home/mori/src/dalton-release-2016-130ffaa0613bb3af6cac766fc8183d6df7d68917/DALTON/sirius/sir_qfit.F:100.72:

      call qfit_get_results( charges, dipoles )                         
                                                                        1
Error: More actual than formal arguments in procedure call at (1)
make[2]: *** [CMakeFiles/dalton.dir/DALTON/sirius/sir_qfit.F.o] Error 1
make[1]: *** [CMakeFiles/dalton.dir/all] Error 2
make: *** [all] Error 2

It seems that I can not handle this problem by myself.
Could you please let me know how to overcome this problem?

with the best regards,
---
Hirotoshi MORI, Ph.D.

Faculty of Core Research, Natural Science Division
Department of Chemistry & Biochemistry
Ochanomizu University
2-1-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan

JST PRESTO (Sakigake) Project Researcher
Advanced materials informatics through comprehensive integration
among theoretical, experimental, computational and data-centric sciences

E-mail: qc_forest@mac.com
mori.hirotoshi@ocha.ac.jp
Web: https://sites.google.com/site/qmsforest/
Tel: +81-3-5978-5718

Posted: **05 Dec 2017, 11:39**

This happens because downloading a tar.gz file will not download all the dependencies (which are located in the external directory). You can download each of the external modules listed here: https://gitlab.com/dalton/dalton/tree/r ... 6/external. The correct version of the external modules can be downloaded by clicking on the commit hash (e.g. ffc1a2f1 for efs) for each module that is shown in the list (except the one without a commit hash) and then using the download button on the page you will be directed to. Then you have to extract each of these in their respective subdirectory under the external directory.

A much easier approach is to use the following command to download Dalton and all of the external modules (requires internet connection):

Code: Select all

git clone --recursive -b release/2016 git@gitlab.com:dalton/dalton.git

This will create a directory named dalton from which you can repeat your original approach, i.e.:

Code: Select all

./setup
cd build
make

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