Install Lumen with external chase libraries: Difference between revisions

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This is experimental and working only with the lumen/develop branch at present.
Available since Lumen 2.1.
You need an available Chase library compiled (eventually with gpu support).
You need an available Chase library compiled (eventually with gpu support).
To get the chase library see here: https://github.com/ChASE-library/ChASE
To get the chase library see here: https://github.com/ChASE-library/ChASE

Latest revision as of 12:28, 16 June 2026

Available since Lumen 2.1. You need an available Chase library compiled (eventually with gpu support). To get the chase library see here: https://github.com/ChASE-library/ChASE

For tests and discussion on the chase interface with lumen see here: https://gitlab.com/lumen-code/lumen/-/merge_requests/304

Compile chase with nvfortran

module load nvidia_profile

cmake \
	-DCMAKE_CXX_COMPILER=nvc++ \
	-DCMAKE_C_COMPILER=nvc   \
	-DCMAKE_Fortran_COMPILER=nvfortran \
	-DCMAKE_BUILD_TYPE=RelWithDebInfo \
 	-DCMAKE_CXX_STANDARD_REQUIRED=ON \
	-DCMAKE_CXX_STANDARD=17 \
	-DCMAKE_CUDA_ARCHITECTURES=120 \
	-DMPI_C_COMPILER=mpicc \
	-DMPI_CXX_COMPILER=mpicxx \
	-DMPI_Fortran_COMPILER=mpifort \
	-DSCALAPACK_DIR=/opt/nvidia/hpc_sdk/Linux_x86_64/2025/comm_libs/13.0/hpcx/hpcx-2.25.1/ompi/lib -DSCALAPACK_VERBOSE=ON \
	-DCMAKE_INSTALL_PREFIX="SET_PATH_HERE" \
       ../../	

Compile chase with gfortran

module load gnu_profile

cmake \
	-DCMAKE_CXX_COMPILER=mpicxx \
	-DCMAKE_C_COMPILER=mpicc   \
	-DCMAKE_Fortran_COMPILER=mpif90 \
	-DCMAKE_BUILD_TYPE=RelWithDebInfo \
	-DMPI_C_COMPILER=mpicc \
	-DMPI_CXX_COMPILER=mpicxx \
	-DMPI_Fortran_COMPILER=mpif90 \
	-DSCALAPACK_DIR=/opt/gcc/15.2.0/scalapack-2.2.2/ -DSCALAPACK_VERBOSE=ON \
	-DCMAKE_INSTALL_PREFIX=/home/sangalli/data/local-libs/ChASE-github/gfortran15.2_openmpi5.0/install \
        ../../	


--enable-chase \
--with-chase-libdir="${CHASE_LIBS}/lib" \
--with-chase-includedir="${CHASE_LIBS}/include" \