mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-23 12:57:20 +01:00
121 lines
3.6 KiB
Markdown
121 lines
3.6 KiB
Markdown
# QMCkl: Quantum Monte Carlo Kernel Library
|
||
|
||
|
||
|
||
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](https://github.com/TREX-CoE/qmckl/blob/master/org/qmckl.org)
|
||
to read the documentation.
|
||
|
||
|
||
To clone the repository, use:
|
||
```
|
||
git clone https://github.com/TREX-CoE/qmckl.git
|
||
```
|
||
|
||
# Installation
|
||
|
||
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.
|
||
|
||
## For maintainers
|
||
|
||
```
|
||
./autogen.sh
|
||
./configure --prefix=$PWD/_install
|
||
|
||
make
|
||
make check
|
||
```
|
||
|
||
## For users
|
||
|
||
Obtain a source distribution.
|
||
|
||
To build the documentation version:
|
||
|
||
```
|
||
./configure
|
||
```
|
||
|
||
To build an optimized version with Intel compilers:
|
||
```
|
||
./configure \
|
||
--with-icc \
|
||
--with-ifort \
|
||
--enable-hpc \
|
||
--with-openmp
|
||
```
|
||
|
||
To build an optimized version with GCC:
|
||
```
|
||
./configure \
|
||
CC=gcc \
|
||
CFLAGS="-g -O2 -march=native -flto -fno-trapping-math -fno-math-errno -ftree-vectorize" \
|
||
FC=gfortran \
|
||
FCFLAGS="-g -O2 -march=native -flto -ftree-vectorize" \
|
||
--enable-hpc \
|
||
--with-openmp
|
||
```
|
||
|
||
|
||
Then, compile with:
|
||
```
|
||
make -j
|
||
make -j check
|
||
sudo make install
|
||
sudo make installcheck
|
||
```
|
||
|
||
|
||
## Linking to your program
|
||
|
||
The `make install` command takes care of installing the QMCkl shared library on the user machine.
|
||
Once installed, add `-lqmckl` to the list of compiler options.
|
||
|
||
In some cases (e.g. when using custom `prefix` during configuration), the QMCkl library might end up installed in a directory, which is absent in the default `$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](https://github.com/TREX-CoE/qmckl/blob/master/cmake/FindQMCKL.cmake)
|
||
module to find and link the QMCkl library automatically.
|
||
|
||
|
||
## Verificarlo CI
|
||
|
||
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.
|
||
|
||
|
||
------------------------------
|
||
|
||
|
||
[TREX: Targeting Real Chemical Accuracy at the Exascale](https://trex-coe.eu) project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
||
|