Preparations

1. Installation of CC-aims

Clone the code from its repository

git clone git@gitlab.com:moerman1/fhi-cc4s.git

and compile the code inside the source directory via

cd fhi-cc4s/src/
make

using gfortran or via

cd fhi-cc4s/src/
make CONFIG=INTEL

in combination with the ifort compiler.

2. Installation of FHI-aims

In the most simple case, the installation of FHI-aims merely entails cloning of the FHI-aims code

git clone git@aims-git.rz-berlin.mpg.de:aims/FHIaims.git

and the subsequent compilation of the code vi cmake as described in detail https://aims-git.rz-berlin.mpg.de/aims/FHIaims/-/wikis/CMake%20Tutorial.

To link CC-aims to FHI-aims some modification needs to be made to the cmake.initial file: You will have to append the INC_PATHS and LIB_PATHS to include the CC-aims directory

set(LIB_PATHS "/path/to/CC-aims" CACHE STRING "")
set(INC_PATHS "/path/to/CC-aims" CACHE STRING "")

and add ccaims to the LIBS environment variable

set(LIBS "ccaims name-of-other-lib-1 name-of-other-lib-2" CACHE STRING "")

Finally, enable the linking to CC-aims

set(USE_CC4AIMS ON CACHE BOOL "")

Note, that the CC-aims interface makes use of ScaLAPACK routines, which must also be linked during the compilation of FHI-aims.

3. Installation of CC4S

A public version of CC4S can be obtained from GitHub via

git clone https://github.com/cc4s/cc4s.git

To compile the code you can choose from a set of configuartion files, which you can find in ./etc/config/. For example in the case of an Intel compiler in combination with the Intel MPI library and the MKL library, one would select the ./etc/config/icc-mkl-impi.mk configuration by compiling first the dependencies of CC4S (most importantly the Cyclops Tensor Framework tensor contraction library, CTF)

make CONFIG=icc-mkl-impi extern

Subsequently, on can compile the CC4S code itself

make CONFIG=icc-mkl-impi cc4s