Skip to content

Commit

Permalink
Editing param.rst manual page
Browse files Browse the repository at this point in the history
  • Loading branch information
dmorse committed Nov 15, 2017
1 parent 8059761 commit 7153855
Showing 1 changed file with 35 additions and 31 deletions.
66 changes: 35 additions & 31 deletions doc/user-man/param.rst
Original file line number Diff line number Diff line change
Expand Up @@ -6,15 +6,17 @@ Parameter File
**************

The main program reads an parameter file containing the parameters and
instructions for a calculation. This file is divided into sections,
each of which contains a different type of information. Each section
is preceded by a blank line and starts with a line containing a
section title in all capital letters (i.e., 'CHEMISTRY', 'UNIT_CELL',
etc.) Each block may contain values of a sequence of variables. The
name of each variable appears on a line by itself, followed by the
value or (for arrays) values on one more subsequent lines. The
order in which variables must appear within a section is fixed. The
program stops when it encounters the block title 'FINISH'.
instructions for a calculation. This file is divided into sections,
each of which contains a different type of information.

Each section is preceded by a blank line and starts with a line containing
a section title in all capital letters (i.e., 'CHEMISTRY', 'UNIT_CELL',
etc.) Each section may contain values of a sequence of variables. The
name of each variable appears on a line by itself, followed by the value
or (for arrays) values on one more subsequent lines. The variables within
each section must appear in a predetermined (i.e., hard-coded) order.

The program stops when it encounters the section title 'FINISH'.

.. _example-sec:

Expand All @@ -28,16 +30,15 @@ the blocks.

The first line of the file identifies the version of the file format
(in this case, version 1.0). The remainder of the file is divided into
sections, each of which begins with a line containing a capitalized label,
such as MONOMERS, CHAINS, ec. Each section begins with a capitalized
section identtifier (MONOMER, CHAINS, etc.) on a line by itself. A single
line must is left blank between sections. The sections are processed in
the order in which the appear in the parameter file. The first few sections
in this example simply provide values for physical and computational
parameters. An ITERATE section instructs the program to actually perform
a SCF calculation, by iteratively solving the SCF equations. A SWEEP
section performs a sequence of such calculations along a line in parameter
space. Execution of the program stops when a FINISH line is encountered.
sections. Each section begins with a capitalized section identtifier
(MONOMER, CHAINS, etc.) on a line by itself. A single blank line appears
between sections. The sections are processed in the order in which they
appear in the parameter file. The first few sections in this example
simply provide values for physical and computational parameters. An
ITERATE section instructs the program to actually perform a single SCF
calculation, by iteratively solving the SCF equations. A SWEEP section
performs a sequence of such calculations along a line in parameter space.
Execution of the program stops when a FINISH line is encountered.

::

Expand Down Expand Up @@ -212,20 +213,23 @@ or more of the statistical segment lengths is set to unity.
SCFT also leaves the user some freedom to redefine what he or she means
by a "monomer", which need not correspond to a chemical repeat unit. The
choice of values of the parameters block_length, solvent_size, kuhn, and
chi to represent a particular experimental system all depend on the choice
of a value for a monomer reference volume, which in turn defines an effective
monomer repeat unit. A monomer of a polymeric species defined to be a length
or molar mass of chain that occupies one monomer reference volume in the melt.
Each element of the variable block_length represents the number of "monomers"
in a block of a block copolymer, defined to be the ratio of the block volume
to the monomer reference volume. Similarly, the variable solvent_size is given
by ratio of the solvent volume to the reference volume. The values of the chi
parameters are proportional to the reference volume, while kuhn lengths are
proportional to the square root of the reference volume.
chi to represent a particular experimental system all depend on an implicit
choice of a value for a monomer reference volume, which defines the mononmer
repeat unit that is being used for bookkeeping purposes. One "monomer" of a
polymeric species is defined to correspond to length or molar mass of chain
that occupies a volume in the melt equal to one reference volume, which may
or may not correspond to a chemical repeat unit. Each element of the variable
block_length represents the number of "monomers" in a block of a block
copolymer, which is given by the ratio of the block volume to the monomer
reference volume. Similarly, the variable solvent_size is given by ratio
of the solvent volume to the reference volume.

Note that PSCF does not require the user to input a value for the monomer
reference volume - the choice is implicit in the values given for other
quantities.
reference volume - the choice of reference volume is implicit in the values
given for other quantities. Changes in ones choice of reference volume lead
to corresponding changes in the values for the chi parameters, which are
proportional to the reference volume, and in the kuhn lengths, which are
proportional to the square root of the reference volume.

**Character Strings**

Expand Down

0 comments on commit 7153855

Please sign in to comment.