The domain of quantum chemistry needs a library in which the main
kernels of Quantum Monte Carlo (QMC) methods are implemented. In the
library proposed in this project, we expose the main algorithms in a
simple language and provide a standard API and tests to enable the
development of high-performance QMCkl implementations taking
advantage of modern hardware.
See the source code to read the documentation.
To clone the repository, use:
git clone https://github.com/TREX-CoE/qmckl.git
The simplest way to obtain the source files of QMCkl is to download a source distribution. This particular repository is for maintainers, who write the kernels in org-mode files and produce the source code and the documentation from these files.
./autogen.sh
./configure --prefix=$PWD/_install
make
make check
A good practice is to make out-of-source builds, because you can easily find out what files have been produced by the build system, and you can also work with differently configured versions of the library at the same time.
For example, you can create a debug build compiled with gcc, and a fast build compiled with Intel compilers:
./autogen.sh
mkdir -p _build_gcc_debug/_install
cd _build_gcc_debug
../configure --enable-debug --prefix=$PWD/_install
make -j
make -j check
cd ..
mkdir -p _build_intel_fast/_install
cd _build_intel_fast
../configure --prefix=$PWD/_install --enable-hpc --with-icc --with-ifort
make -j
make -j check
Obtain a source distribution.
To build the documentation version:
./configure
To build an optimized version with Intel compilers:
./configure \
--with-icc \
--with-ifort \
--enable-hpc
To build an optimized version with GCC:
./configure \
CC=gcc \
CFLAGS="-g -O2 -march=native -flto -fno-trapping-math -fno-math-errno -ftree-vectorize" \
FC=gfortran \
FCFLAGS="-g -O2 -march=native -flto -ftree-vectorize" \
--enable-hpc
Then, compile with:
make -j
make -j check
sudo make install
sudo make installcheck
- SWIG (>= 4.0) is required to build the Python API for maintainers
In order to install the qmckl Python package, first install the shared C library
libqmckl following the installation guide above and then run the following command:
make python-install
To test the installation, run
make python-test
Minimal example demonstrating the use of the qmckl Python API can be found in the
test_api.py file.
We highly recommend to use virtual environments to avoid compatibility issues and to improve reproducibility.
QMCkl can be installed with the GNU Guix functional package manager.
The qmckl.scm
Schema file contains the manifest specification for the qmckl installations.
It can be installed within the selected $GUIX_PROFILE as follows:
guix package \
--profile=$GUIX_PROFILE \
--load-path=<path_to_trexio_scm> \
--cores=<n_cores> \
--install-from-file=qmckl.scm
where <path_to_trexio_scm> should point to a folder, which contains the TREXIO manifest file
trexio.scm
(e.g. ~/trexio/tools/ if TREXIO repository was cloned under $HOME).
Installation procedures for both development version (qmckl-dev)
and stable releases (qmckl-hpc) are provided.
One can switch between them using the return value (last line)
in the qmckl.scm file.
The make install command takes care of installing the QMCkl shared library on the user machine.
Once installed, add -lqmckl to the list of compiler options.
In some cases (e.g. when using custom prefix during configuration), the QMCkl library might end up installed in a directory, which is absent in the default $LIBRARY_PATH.
In order to link the program against QMCkl, the search paths can be modified as follows:
export LIBRARY_PATH=$LIBRARY_PATH:<path_to_qmckl>/lib
(same holds for $LD_LIBRARY_PATH). The <path_to_qmckl> has to be replaced with the prefix used during the installation.
If your project relies on the CMake build system, feel free to use the FindQMCKL.cmake module to find and link the QMCkl library automatically.
Since Verificarlo should not be a dependency of QMCkl, all Verificarlo functions are called only when the support is explicitely enabled (and ignored by the preprocessor otherwise). To enable vfc_ci support, the library should be configured with the following command :
./configure \
CC="verificarlo-f" \
FC="verificarlo-f" \
--prefix=$PWD/_install \
--enable-vfc_ci \
--host=x86_64 \
where CC and FC are set to verificarlo-f, and support is explicitely enabled with the --enable-vfc_ci flag. Configuring the library with the "standard" command will cause all calls to Verificarlo related functions to be ignored, and the library will be built as usual.
