fem-tddft

🚧 Work In Progress

fem-tddft is a C++ code for materials modeling from first principles using Kohn-Sham time-dependent density functional theory base on finite-element method using DEAL II library.

Build

Build PETSc

./configure -PETSC_ARCH=arch-mpi-shared-debug \
            --with-openmpi \
            --with-openblas=1 \
            --with-shared=1 \
            --with-debugging=1

Build SLEPc

Switch to release branch

git checkout release

PETSC_DIR=~/software/petsc PETSC_ARCH='arch-mpi-shared-opt' \
./configure --prefix=/opt/slepc/mpi-shared-opt --with-clean --with-precision=single

Build DEAL II

mkdir build && cd build

cmake .. \
-D DEAL_II_WITH_MPI=ON \
-D DEAL_II_WITH_BOOST=ON -D BOOST_DIR=/usr/include/boost \
-D DEAL_II_WITH_PETSC=ON -D PETSC_DIR=~/software/petsc -D PETSC_ARCH=arch-mpi-shared-opt \
-D DEAL_II_WITH_SLEPC=ON -D SLEPC_DIR=~/software/slepc \

make -j7

Build deal2lkit

When setting up tests, DEAL_II_DIR is looked up in the ENV, and not in the config! Tests also required numdiff installed.

cmake .. \
-D DEAL_II_DIR=~/software/dealii-9.2.0/build \
-D D2K_COMPONENT_DOCUMENTATION=OFF \
-D D2K_COMPONENT_EXAMPLES=ON \
-D D2K_ENABLE_TESTING=ON