PSCF - Polymer Self-Consistent Field Theory

Copyright (2002-2017) Regents of the University of Minnesota

PSCF is a Fortran 90 program for numerically solving the polymer self-consistent field theory (SCFT) for spatially periodic structures formed by block copolymer melts and mixtures of block copolymers with linear homopolymers and/or small molecule solvents.

This program 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. A copy of this license is included in the LICENSE file in the top-level PSCF directory.

Dependencies

PSCF depends upon the FFTW fast Fourier transform library and the LAPACK linear algebra library. These packages must be installed before attempting to compile the program from source.

User Documentation

A web user manual is available at https://pscf.readthedocs.io

Instructions for compiling the program from source, as well as various ways to install precompiled executables, are given in the user manual.

The source files for the user manual are text files that are stored in the doc/user-man directory. The relevant files have file extension .rst.

We also recommend that users refer to the 2016 reference article from the journal Macromolecules, cited below. This article provides a brief introduction to SCFT, discusses some of the algorithms and file formats used in the PSCF program, and discusses some issues and questions faced by first time users.

Developer Documentation

A local copy of the developer API documentation, which includes documentation for all modules, subroutines and public variables, may be regenerated by following instructions given in the file doc/README. The resulting html pages are installed in the doc/devel-man directory.

Reference Article

If you use PSCF in published work, we request that you cite the paper:

"Broadly Accessible Self-Consistent Field Theory for Block Copolymer Materials Discovery", A. Arora, J. Qin, D.C. Morse, K.T. Delaney, G.H. Fredrickson, F.S. Bates and K.D. Dorfman, Macromolecules 49, 4675 (2016)

available electronically at http://pubs.acs.org/doi/10.1021/acs.macromol.6b00107

Examples

A library of examples is provided in a separate github repository, located at https://github.com/dmorse/pscf-examples

Links

• Home Page: https://morse.cems.umn.edu/morse/code/pscf/home.php.html
• Source Code: https://github.com/dmorse/pscf
• CI Server: https://travis-ci.org/dmorse/pscf
• Manual: https://pscf.readthedocs.io

Repository Directory Structure

src/                          - Fortran 90 source files
doc/                          - documentation files
doc/user-man                  - - user manual source files
tools/                        - Tools for processing output and source
tools/matlab                  - - matlab scripts for visualization
tools/python                  - - python modules
make/                         - build directory for make

An annotated list of source files is given in the file src/SRC_FILES. Before modifying any fortran files, see the note at the end of that file regarding the use of preprocessor to generate some files.

Contributors

• David Morse
• Chris Tyler
• Jian Qin
• Amit Ranjan
• Raghuram Thiagarajan
• Akash Arora