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

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

• AUTOSURF-ABI performs guided surveys of the PES (various cuts), facilitatingthe benchmarking of electronic structure methods, and the development of compositeschemes 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 sparseset of initial ab initio seed points, the program grows a fitted PES overpredefined ranges of energy and coordinates until the desired level of precisionis reached.
• AUTOSURF-PLOT permits arbitrary evaluations of the PES, the generation ofplots of 1D or 2D cuts of the surface (with optional relaxation) for any of theinternal variables, and also to perform a variety of fitting error analyses inspecified energy and coordinate ranges.

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

                Welcome to the AUTOSURF Program Suite !

In order to install and run AUTOSURF suite on a Linux system (Windows and OS Xare 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