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README for : Diffusion Monte Carlo program
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0. OVERVIEW
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This folder contains the diffusion Monte Carlo source code
developed by the authors. This program was used to
accurately compute the ground-state zero-point energy (ZPE)
of propane in this work.

1. USAGE INSTRUCTIONS
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1.1 A `Makefile` is provided in this folder. To compile the
code, run the following commands in the directory containing
`src`:

$ make clean
$ make

1.2 All simulation parameters should be specified in the
`input` file. We provide an example `input` file as follows:

2e6                       ! Maximum length of the walker array (Used for initial memory allocation)
1 1 20                    ! number of chains; Number of independent parallel chains running simultaneously (<=number of chains, Recommended: 1); Number of threads per chain
1010000 10000             ! number of total time steps; number of warm-up (or burn-in steps) steps
1e6                       ! number of initial walkers
2.0 0.25                  ! imaginary time step; population control parameter
100 100                   ! check step; step for print log
initialConfiguration.xyz  ! reference configuration file
vfile.bin                 ! output file : Reference energy at each step
summary.txt               ! output file : Summary of DMC simulation
x.bin                     ! output file : The final walker coordinates

1.3 To run the DMC program, use the following command:

$ nohup ./dmc_parallel.out > log.log 2>&1 &

Here, `dmc_parallel.out` represents the compiled executable
file.

2. CONTACT
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Author : Shuaishuai Zhao & Dong H. Zhang*
E-mail : zhangdh@dicp.ac.cn

3. LICENSE
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This software is released under the MIT License.
The full text is available in the LICENSE.txt file.
