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################################################################################## Histogram-Free Multicanonical Sampling (using numerical integration as an example) ################################################################################## This code is distributed with the paper "Histogram-free multicanonical Monte Carlo sampling to calculate the density of states", published in Computer Physics Communications (https://www.sciencedirect.com/science/article/pii/S0010465518303485). The program implements a novel Monte Carlo algorithm to obtain the density of states of a physical system, expanded in a chosen basis set. It can be regarded as a descendant and a hybrid method closely related to the multicanonical method and Wang-Landau sampling. But unlike these existing algorithms that return the density of states as a numerical array, this algorithm avoids binning of a continuous variable and is able to express the density of states as a closed-form expression. It is thus suitable for the study of the statistical mechanics and thermodynamic properties of physical systems where the density of a continuous state variable is of interest. Contacts: ========= - Alfred C. K. Farris (Oxford College of Emory University, alfred.farris@emory.edu) - Ying Wai Li (Los Alamos National Laboratory, yingwaili@lanl.gov) Basic Information: ================== - Main program: HistogramFreeMUCA.py - Input file: input.txt System Requirements: ==================== - Python 3.6 or above - Python libraries: NumPy, SymPy, Matplotlib To Run the Program: =================== python HistogramFreeMUCA.py input.txt License Information: ==================== BSD 3-clause Reference to the Paper: ======================= Computer Physics Communiations 235, pp.297-304 (2018). https://www.sciencedirect.com/science/article/pii/S0010465518303485
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A Python implementation for the histogram-free multicanonical sampling
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