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

PSCF is a 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.

The version of PSCF provided here is a legacy version that was written in Fortran 90. The current version of PSCF is a rewritten C++/CUDA package that is available in a separate github repository at https://github.com/dmorse/pscfpp

Almost all of the features of this legacy Fortran version have been ported to the current C++/CUDA version of PSCF, which also provides several important new features. The home page for PSCF, which provides a discussion of the differences between the two versions and links to both is available at https://pscf-home.cems.umn.edu

The Fortran version provided in this repository is no longer under development, and is not being patched to correct any newly reported bugs. New users are thus strongly encouraged to use the current C++/Cuda version. Users of this legacy Fortran version are encouraged to switch to the current version when they can.

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.

This version of 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.

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

Instructions for compiling the program from source, as well how to install a precompiled executable on some systems, are given in the user maual.

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 recommend that users also 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.

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.

If you use either version of 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:https://pubs.acs.org/doi/10.1021/acs.macromol.6b00107

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

• Home Page: https://pscf-home.cems.umn.edu/
• Source Code: https://github.com/dmorse/pscf
• CI Server: https://travis-ci.org/dmorse/pscf
• User Manual: https://pscf.readthedocs.io
• API Manual: https://dmorse.github.io/pscf-dev-man/toc.html

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.

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

Development of this Fortran version of PSCF has been supported by National Science Foundation grants NSF-DMR097338 and NSF-DMR130436.