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A U T O S U R F

AUTOSURF Program Suite
Copyright (c) 2019 Missouri University of Science and Technology
This file is part of AUTOSURF.

AUTOSURF is a freely distributed suite of codes for the automated construction of potential energy surfaces (PES) for vdW systems. The fitting algorithms implemented in the code are based on the L-IMLS methodology, and have many advanced features such as options for data-point placement, flexibility to include gradients in the fit, iterative refinement, and symmetry recognition. The code completely automates all the steps and procedures that go into fitting various classes of PESs and interfaces to popular electronic structure codes such as MOLPRO and GAUSSIAN.

The package (v1.3) is composed of three main programs: AUTOSURF-ABI, AUTOSURF-PES, and AUTOSURF-PLOT:

  • AUTOSURF-ABI performs guided surveys of the PES (various cuts), facilitating the benchmarking of electronic structure methods, and the development of composite schemes such as complete basis set (CBS) extrapolation.
  • AUTOSURF-PES carries out the automated construction of the PES to a user-specified
    accuracy target in a fairly black-box fashion: starting with a sparse set of initial ab initio seed points, the program grows a fitted PES over predefined ranges of energy and coordinates until the desired level of precision is reached.
  • AUTOSURF-PLOT permits arbitrary evaluations of the PES, the generation of plots of 1D or 2D cuts of the surface (with optional relaxation) for any of the internal variables, and also to perform a variety of fitting error analyses in specified energy and coordinate ranges.

The standard AUTOSURF (v1.3) package is distributed as a compressed archive file named autosurf-v1.3.tar.gz, which includes the Fortran source codes of the three programs conforming AUTOSURF. Once the package have been downloaded, the user should simply unpack the file in the desired location and execute the corresponding Makefiles to generate the binaries (the Makefiles has to be modified according to the user's system requirements). The former is just a brief description of the installation procedure. Users should read AUTOSURF documentation for more detailed information.

                Welcome to the AUTOSURF Program Suite !

In order to install and run AUTOSURF suite on a Linux system (Windows and OS X are currently not supported) you will need the following:

  • A Fortran90 compatible compiler.
  • MPICH or MPICH2.
  • The Fortran LAPACK Library.
  • Electronic structure code (MOLPRO and/or Gaussian).

Directory structure:

  • BIN/ The compiled binaries.
  • DOC/ Documentation related to AUTOSURF (manual & tutorial).
  • EXAMPLES/ Documented examples + testing scenarios to check installation.
  • SOURCE/ The Fortran (77 & 90) source codes + Makefiles.

Please refer to the following files for further information:

  • DOC/AUTHORS.txt: The list of AUTOSURF developers.
  • DOC/CHANGES.txt: Release Notes: history of modifications on each version.
  • DOC/COPYRIGHT.txt: The License Agreement under which AUTOSURF can be used.
  • DOC/INSTALL.txt: Instructions to compile and install the program.

For further information, visit the web page:

https://makeapes.wixsite.com/autosurf