PSCF solves the Edwards self-consistent field theory (SCFT) for periodic phases formed by liquids containing block copolymers. It is designed to treat incompressible liquids that may contain any mixture of linear block copolymers, homopolymers, and small molecule solvents. It can describe 1, 2, and 3 dimensionally periodic structure structures with any type of unit cell (e.g., cubic, orthorhombic, triclinic, etc.) with any specified space group symmetry. The underlying modified diffusion equation is solved with an efficient pseudo-spectral method. The code was designed for calculating phase diagrams by comparing free energies of competing ordered phases of known space group symmetry, and is particularly rich in features that facilitiate such calculations.
In addition to its primary purpose of solving the SCF equations for equilibrium structures, PSCF can also calculate the linear susceptibility of ordered phases. This is an efficient pseudo-spectral implementation of the linear response theory of An-Chang Shi and coworkers. The algorithm and some applications are discussed in this preprint.
Features:
Dependencies:
The program is written in Fortran 90. It depends upon the open source FFTW Fast Fourier Transform library and the LAPACK linear algebra library.
Contributors:
Links:
Below, we provide a link to a recent snapshot of the source code, as a gzipped tar file, and links to two types of html documentation. The user's manual (which is a work in progress) provides a brief discussion of compilation and usage, and documents the input script format. This is supplemented by examples provided with the source code. The developers manual is extracted automatically from documentation comments in the source code. The developer's manual also contains links to a browseable html version of the source code files.