QMCkl Library

The version of the the library must be greater than v0.2.1 for usage in CHAMP.

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.

Source Code

Obtain a source distribution.

To clone the repository, use:

git clone https://github.com/TREX-CoE/qmckl.git

Build and Install

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