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General purpose HNC code

Pre-release version 1.13 allows dissimilar sphere diameters in the RPM and hard sphere potentials

The current release is version 1.12.

Version 1.12 adds direct calculation of HNC free energy (see documentation).

Version 1.11 fixes another bug: missing mean-field contribution to thermodynamics for off-SYM RPM potential.
Version 1.10 fixes a bug: missing contact virial pressure contribution in the HNC free energy.
Version 1.9 brings the source code up to modern FORTRAN standards and corrects a problem with EXP in v1.8.
Version 1.8 includes the MSA closure and various potentials for Slater smeared charges.
Version 1.7 handles an arbitrary number of components (rather than a maximum of three, as for previous versions).

Features

  • FORTRAN 90 based, with example python driver scripts;
  • HNC, MSA, RPA, and EXP closures;
  • fast Ng solver, and Ng decomposition for long range potentials;
  • multicomponent (arbitrary number of components);
  • hard core (RPM-like) and soft core (DPD-like) potentials;
  • full structural thermodynamics;
  • fully open source.

See PDF documentation for details.

Citation

You are of course expected to use and modify this code for your own projects!
If you end up publishing results based on this code, or a derived version, please cite :

Screening properties of Gaussian electrolyte models, with application to dissipative particle dynamics, P. B. Warren, A. Vlasov, L. Anton and A. J. Masters, J. Chem. Phys. 138, 204907 (2013).

If you have difficulty getting hold of this article, contact me and I will send a reprint. Alternatively, a preprint version can be found at arXiv:1303.0891.

Here is a BibTeX entry for the same :

@article{WVA+13,
  author         = {Warren, P. B. and Vlasov, A. and Anton, L. and Masters, A. J.},
  title          = {Screening properties of {G}aussian electrolyte models,
                    with application to dissipative particle dynamics},
  journal        = {J. Chem. Phys.},
  volume         = {138},
  pages          = {204907},
  year           = 2013
}

Installation Notes

The main code is written as a FORTRAN 90 module, and can be compiled using gfortran from the GNU compiler collection. A basic Makefile is provided. The code is designed to be run from python using the f2py interface from SciPy, though some examples of 'vanilla' FORTRAN 90 driver codes are included. The default target in the Makefile builds the required files for the f2py interface.

The LAPACK linear algebra library and FFTW fast Fourier transform library are both required.

The compiler tools including f2py, and pre-built versions of the lapack and fftw libraries, are available for most modern GNU/Linux distributions.

Copying

SunlightHNC is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

SunlightHNC is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/.

Copyright

SunlightDPD is based on an original code copyright © 2007 Lucian Anton, with modifications copyright © 2008, 2009 Andrey Vlasov, and additional modifications copyright © 2009-2018 Unilever UK Central Resources Ltd (Registered in London number 29140; Registered Office: Unilever House, 100 Victoria Embankment, London EC4Y 0DY, UK).

Contact

Send email to patrick.warren{at}stfc.ac.uk