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HswfQMC: Hydrogen Shadow Wave Function Quantum Monte Carlo

##DOWNLOAD:

Execute the command

git clone https://github.com/francesco086/HswfQMC

##INSTALL:

Follow these steps:

  • Set the PATH. To do so, execute the command (from the root folder of HswfQMC)

    sh pilot-HswfQMC.sh set_path

    source ~/.bashrc (or source ~/.bash_profile if you are using a Mac)

    After running this command you can use the script pilot-HswfQMC (in the following we will refer to it simply as pilot) as an executable from anywhere. To give it a try and see which options you have, go to your home directory (cd) and run

    pilot-HswfQMC.sh help

  • Install the Lapack library. We reccomend to use pilot in order to have the latest, fully optimized version of the Lapack library. Run

    pilot-HswfQMC.sh install_lapack

    and follow the instructions. If you prefer using the system library or your own version, you can skip this step.

  • Install the markuspline library (developed by myself). This can be accomplished by running

    pilot-HswfQMC.sh install_markuspline

    and by following the instructions.

  • Set the Makefile. The Makefile is located in source/Makefile. We reccomend to set it with pilot by running

    pilot-HswfQMC.sh set_makefile

    If you prefer to set it by hand you can simply edit it by yourself.

  • Compile the HswfQMC code. This can be done with pilot by running:

    pilot-HswfQMC.sh build

    If you prefer to do it manually, just run make inside the source/ folder.

##RUN:

cdto the folder where you want to run your simulation and execute

pilot-HswfQMC.sh set_dir

Then set the input files "dati_*.d" and finally start the simulation by

mpirun HswfQMC_exe (add the option -np N to use multiple cores)