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Polymer self-consistent field theory (Fortran version)
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dmorse/pscf
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----------------------------------------------------------------------- PSCF - Polymer Self-Consistent Field Theory Copyright (2007) David C. Morse email: [email protected] PSCF is a Fortran 90 program for numerically solving the polymer self-consistent field theory for periodic microstructures formed by incompressible melts or mixtures of linear block copolymers, linear homopolymers, and 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. Contributors: David Morse Chris Tyler Jian Qin Raghuram Thiagarajan ----------------------------------------------------------------------- I. Directory Structure src/ - Fortran 90 source files src/build - - directory containing Makefile examples/ - usage examples, with input files doc/ - documentation files doc/api - - auto-generated api documentation tools/ - Tools for processing output and source tools/matlab - - matlab m-files for visualization tools/python - - python scripts for data analysis tools/python/preprocess-0.6.1 - Forpedo preprocessor script ----------------------------------------------------------------------- II. Dependencies The program depends upon the FFTW fast Fourier transform library and the LAPACK linear algebra library. The program can use either version 2 or version 3 of the FFTW library. You will need to install both LAPACK and FFTW before attempting to compile the program. ---------------------------------------------------------------------- III. Compiling and Linking The program must be compiled from source. The source is standard Fortran 90, and has been tested with the Intel and Portland Group Fortran 90 compilers in a linux environment. A Makefile for compiling on a linux machine is located in subdirectory src/build. To compile the code, after installing the required FFTW and LAPACK libraries, you will generally have to cd to src/build, change the values of various macro variables in this Makefile to values appropriate to your system, and issue the command 'make pscf' from within src/build. More detailed instructions for editing the Makefile and compiling are provided in the file src/build/INSTALL, and in comments in the file src/build/Makefile. An annotated list of source files is provided in the file src/SRC_FILES. ---------------------------------------------------------------------- IV. Preprocessor Several of the fortran *.f source files have been created using a python preprocessor from corresponding files that end with the suffix *.fp.f. This preprocessor script, named "Forpedo", is included with the distribution. The only *.f files that are now built in this way are: src/build/pscf_pd.f src/build/scf_mod.f and src/build/iterate_mod.f Because coies of these three files are included with this distribution, it is not necessary for you to run the preprocessor in order to compile the program. Before modifying any of the fortran source files, however, please read the discussion of the preprocessor near the end of the file src/SRC_FILES.
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