diff --git a/doc/user-man/param.rst b/doc/user-man/param.rst index 39ac98d..21385d7 100644 --- a/doc/user-man/param.rst +++ b/doc/user-man/param.rst @@ -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: @@ -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. :: @@ -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**