JDFTx is a plane-wave density functional theory code designed to handle solvated electronic systems with joint density functional theory.

User instructions

JDFTx is available via the modules system. To add it to your environment run:

$ module load jdftx/1.3.1

The main programs are called jdftx, phonon and wannier. Bundled pseudopotentials are available under $JDFTX_ROOT/pseudopotentials.


GNU General Public License v3.

Admin notes

$ module load intel mkl libxc openmpi
$ mkdir build; cd build
$ CC=icc CXX=icpc cmake -DCMAKE_INSTALL_PREFIX=/tmp/local -DCMAKE_EXE_LINKER_FLAGS=-lpthread -DEnableLibXC=yes -DEnableMKL=yes -DMKL_PATH=$MKLROOT -DLIBXC_PATH=$LIBXC_ROOT -DEXTRA_CXX_FLAGS='-I ${MKLROOT}/include/fftw' ../
$ make -j4
$ make test

There’s no install target in the make command so I copied the binaries, library and pseudopotentials by hand to a directory structure which matches our standard layout.