The main object in a pscf_pc or pscf_pg program is an instance of a class named System<D>, in which the integer template parameter D is the dimension of space. The value of D is specified by the argument of the "-d" command line option of the main program. Closely analogous class templates named System are defined in the Pscf::Rpc and Pscf::Rpg namespaces for use in pscf_pc and pscf_pg, respectively. Both of these analogous class templates are derived from partial specializations of a class template named Pscf::Prdc::SystemTmpl, which defines a skeleton parameter file format that is used by both classes.

Class API Documentation:

Parameter File format

The outermost block of the parameter file for pscf_pc or pscf_pg, which encloses all of the data in the file, is a block labelled "System". The format for this parameter file block (and thus for the entire parameter file) is shown in skeleton form below:

System{
  polymerModel* enumeration ("thread" or "bead", "thread" by default)
  Mixture{ ... }
  Interaction{ ... }
  Domain{ ... }
  Environment#*{ ... }
  Iterator#*{ ... }
  Sweep#*{ ... }
  Simulator#*{ ... }
}

Here, as elsewhere in this documentation, the suffixes # and * after a label denote selectable and optional elements, respectively. All relevant parameters and enclosed blocks are described below:

polymerModel	Specifies whether the continuous thread model (value "thread") or the discrete bead model (value "bead") of polymer conformations will be used for all polymer species throughout all calculations. (optional, "thread" by default)
Mixture	The Mixture block contains a description of all molecular species in a mixture, as described in detail here. (required)
Interaction	The Interaction block for a system described by the "standard model" of an incompressible polymer mixture. The matrix-valued "chi" parameter entry contains a list of distinct nonzero Flory-Huggins chi parameters, as discussed here. (required)
Domain	The Domain block contains information about the periodic unit cell, the computational mesh used to discretize fields in that cell, and space group symmetry (if any), as described here. (required)
Environment#*	An Environment defines a set of inhomogeneous imposed fields, which may include a mask and/or a set of external fields, as discussed here. An Environment may be used to define a confined environment, such as that experienced by a thin film. (optional and selectable)
Iterator#*	An Iterator object implements an iterative algorithm for solving the self-consistent field equations for an SCFT calculation. Available iteration algorithms are listed on separate manual pages pscf_pc and for pscf_pg. An Iterator is required for any SCFT calculation, but is not needed for PS-FTS calculations (optional and selectable)
Sweep#*	A Sweep object performs a sequence of SCFT calculations along a user-prescribed 1D path through parameter space, as described here. A Sweep may only be added if an Iterator exists. The Sweep block is optional and selectable, but the only option that is currently implemented for either pscf_pc or pscf_pg is a LinearSweep (class Rpc::LinearSweep or (Rpg::LinearSweep). LinearSweep thus also the default choice obtained using the generic block name "Sweep". (optional and selectable)
Simulator#*	The selectable Simulator block contains parameters for all of the algorithms that used to perform and analyze a partial saddle-point field theoretic simulation (PS-FTS), but that are not used for SCFT. Users may currently select either a BdSimulator block (which creates an instance of a class named BdSimulator <D>) to perform a Brownian dynamics PS-FTS or a McSimulator McSimulator block (which creates an instance of a class named McSimulator <D>) to perform a field theoretic Monte-Carlo simulation. (optional and selectable).

See also