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INSTALL.md

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Installation instructions for QMC=Chem

  1. Install TREXIO and QMCKL external libraries.

  2. Download the QMC=Chem source package.

  3. Extract the package to a folder:

$ tar -xzf qmcchem-2.0.0.tar.gz
  1. Change to the directory of the extracted source package:
$ cd qmcchem-2.0.0
  1. Configure the build with:
$ ./configure

The default compiler is the Intel Fortran compiler (ifort) if detected, otherwise GNU Fortran (gfortran) will be used. If the Intel compiler is detected, the MKL library is used, otherwise the user's BLAS library is checked.

  1. Compile the source code with:
$ make
  1. Install the program with:
$ make install

Optional configuration arguments:

  • --with-arch: Specifies the target architecture to generate code for. Can be avx, avx2 or avx512. The default is avx2.

To install QMC=Chem with the --with-arch option, use the following commands:

./configure --with-arch=<avx|avx2|avx512> && make