PIMD-QMCF

How to Use

To perform calculations using the PIMD-QMCF program just execute the executable pimd_qmcf with a given input file

<path to executable>/pimd_qmcf <input file>

Building from Source

Create a build directory and navigate into this directory. Within this directory configure cmake:

cmake ../ -DCMAKE_BUILD_TYPE=Release

Optionally it is also possible to enable MPI for Ring Polymer MD

cmake ../ -DCMAKE_BUILD_TYPE=Release -DBUILD_WITH_MPI=On

For compilation then type:

make -j<#procs>

Singularity

There are several singularity definition files shipped with this software package. For further information please refer to the documentation page.