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)