An updated RCI program with new QED for GRASP.

Beware: this version is still a work on progress, contains unfinished features and probably bugs — take extra care when using this for for scientific calculations!

This is a forked version of the rci90_mpi program from the 2018 version of GRASP that includes an updated treatment of QED effects.

It needs to be linked against the libmod, lib9290, libdvd90, librang90 and libmpiu90 libraries from GRASP. It also need the dependencies of these libraries – BLAS, LAPACK and MPI. The code should work with either the 2018 CPC version of GRASP and the latest development version.

Installation

To download the latest version of the code, you can clone it with Git:

git clone https://github.com/compas/grasp-rci-qed.git

When configuring rci-qed for compilation, you first need to make sure that you have the $GRASP environment variable pointing to the root of the GRASP directory:

export GRASP=/path/to/grasp

The compilation and installation scripts assume that the static libraries are stored under $GRASP/lib and that compiled binaries should be installed to $GRASP/bin.

Next, the ./configure.sh script can help setting up the CMake build of rci-qed, by creating an out-of-tree build directory under build/:

./configure.sh

After this, the rci-qed build directory is set up under build/.

Compilation

To compile the code and binaries, change into the build/ directory and call make:

cd build/

make

To run the test suite, call ctest or make test in build.
To install the binaries into $GRASP/bin, run make install in build/.

CMake-based GRASP builds

To integrate with the updated CMake-based build system available on the GRASP master branch, source GRASP's envset.sh and pass the --grasp-cmake argument to ./configure.sh:

source /path/to/grasp/envset.sh

./configure.sh --grasp-cmake

The difference between the CMake-based build and a Make-based build for GRASP is that the .mod module files get placed in different places (next to the Fortran source files for Make, under $GRASP/lib/${library} for CMake). Passing the --grasp-cmake option to ./configure.sh makes sure that the GRASP_INSTALLED_MODULES option of the CMake configuration gets set properly to make sure that CMake can find the .mod files.