Usage¶
Input Files¶
A standard SCFT calculation requires two input files:
- A parameter file
- An input “omega” file
The parameter file contains both parameters required to define a physical system and instructions to execute a sequence of computations. The input omega file contains an initial guess for the monomer chemical potential fields. The parameter file is read by the main program from standard input. The path for the omega file is normally specified in the parameter file. The format of the Parameter File is described in the next page of this manual.
Command Line Usage¶
The syntax for executing the pscf program is thus:
pscf < param
Here, “param” is the name of the parameter file. This method of executing the program will cause log messages that describe the progress of the calculation to written to the users screen. To run in the background and save these messages to a file, you would instead enter:
pscf < param > log &
where “log” is a file to which we have redirected messages emitted by the program during operation. The “&” at the end of this line indicates that the program should be run in the background, as is appropriate for a long computation, so that the user can continue on to other tasks in the same terminal.
Output Files¶
When PSCF is used to solve SCFT equations, it creates several type of output files. Paths to these files are generated by appending standard suffixes to the value of a string variable ‘output_prefix’ that is specified in the parameter file.
Running a solution of the SCF equations for a single set of parameters creates the following types of output files:
| Suffix | Description |
|---|---|
| rho | Monomer concentration fields |
| omega | Monomer chemical potential fields |
| out | Output summary |
These output files may be placed in a common directory by setting output_prefix to the name of the desired directory, with a trailing directory separator. For example, if output_prefix = ‘out/’, then PSCF will generate output files ‘out/rho’, ‘out/omega’, and ‘out/out’ in subdirectory ‘out/’ of the directory from which PSCF was invoked.
The rho and omega output files both describe fields, and use the same file format, which is also the required format for an input omega file. Each of these field file contains a lists of coefficients of a symmetry -adapted Fourier expansion of the field. This file format, and the underlying expansion, are described in more detail in the page: Field Files .