Skip to content

Commit

Permalink
update installation instructions
Browse files Browse the repository at this point in the history
  • Loading branch information
dsambit committed Aug 17, 2023
1 parent f3f435d commit ad58be8
Showing 1 changed file with 18 additions and 13 deletions.
31 changes: 18 additions & 13 deletions doc/manual/installation.tex
Original file line number Diff line number Diff line change
Expand Up @@ -252,20 +252,25 @@ \subsubsection{Instructions for simple-dftd3 and dftd4}
$ cmake --build _build
$ cmake --install _build
\end{verbatim}
\item {\bf dftd4}: Used by \dftfe{} to provide dftd4 corrections to energy, force and stress. Download the current release (3.4.0 at the time of writing) of dftd4 from \url{https://github.com/dftd4/dftd4/releases}. After downloading and unpacking, use cmake to build the library. For example, using GNU compiler and Intel MKL for BLAS and LAPACK, do
\item {\bf dftd4}: Used by \dftfe{} to provide dftd4 corrections to energy, force and stress. Download the current release (3.460 at the time of writing) of dftd4 from \url{https://github.com/dftd4/dftd4/releases}. After downloading and unpacking, use cmake to build the library. For example, using GNU compiler and Intel MKL for BLAS and LAPACK, do
\begin{verbatim}
$ FC=gfortran cmake -B _build
-DBLAS_LIBRARIES="-L${MKLROOT}/lib/intel64
-Wl,--no-as-needed -lmkl_gf_lp64
-lmkl_gnu_thread -lmkl_core -lgomp
-lpthread -lm -ldl"
-DLAPACK_LIBRARIES="-L${MKLROOT}/lib/intel64
-Wl,--no-as-needed -lmkl_gf_lp64
-lmkl_gnu_thread -lmkl_core -lgomp
-lpthread -lm -ldl"
-DCMAKE_INSTALL_PREFIX=dftd4_install_path
$ cmake --build _build
$ cmake --install _build
$ cd dftd4-3.6.0
$ mkdir build
$ cd build
$ cmake -DCMAKE_Fortran_COMPILER=gfortran
-DCMAKE_C_COMPILER=gcc
-DBLAS_LIBRARIES="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed
-lmkl_intel_lp64 -lmkl_gnu_thread -lmkl_rt -lmkl_core -lgomp
-lpthread -lm -ldl"
-DLAPACK_LIBRARIES="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_intel_lp64
-lmkl_gnu_thread -lmkl_rt -lmkl_core
-lgomp -lpthread -lm -ldl"
-DBUILD_SHARED_LIBS=ON
-DCMAKE_INSTALL_PREFIX=dftd4_install_path
-DWITH_OpenMP=OFF
..
$ make -j16
$ make install
\end{verbatim}
\end{enumerate}
The values for \verb|-DBLAS_LIBRARIES| and \verb|-DLAPACK_LIBRARIES| were obtained with the help of \href{https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor}{Intel MKL Link Line Advisor} for GNU fortran compiler.\\
Expand Down

0 comments on commit ad58be8

Please sign in to comment.