The main object in a pscf_pc or pscf_pg program is an instance of a class System<D>, in which the integer template parameter D is the dimension of space specified by the argument of the "-d" command line option. Closely analogous class templates with this name are defined in the Pscf::Rpc and Pscf::Rpg namespaces.

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 parameter file format for this file block (and thus for the entire file) is given in skeleton form below

System{
  Mixture{ ... }
  Interaction{ ... }
  Domain{ ... }
  Iterator#*{ ... }
  Sweep#*{ ... }
  Simulator#*{ ... }
}

Here, as elsewhere in this documentation, the suffixes # and * after a name denote selectable and optional elements, respectively. Subblocks are described below:

Mixture	The Mixture block contains a description of all of the chemical 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. This contains a list of nonzero Flory-Huggins chi parameters, as discussed here. (required)
Domain	The Domain block contains information about the periodic unit cell and the computational mesh used to discretize fields in that cell, as described here. (required)
Iterator#*	An Iterator implements an iterative algorithm for solving the self-consistent field equations. Available algorithms are listed here. An Iterator is required for any SCFT calculation. (optional and selectable)
Sweep#*	A Sweep performs a sequence of SCFT calculations along a user-prescribed path through parameter space, as described here. The block is optional and selectable, but the only option that is currently implemented is a LinearSweep (class Pscf::Rpc::LinearSweep). This is thus also the default choice obtained using the generic block name "Sweep".
Simulator#*	The selectable Simulator block contains parameters for all of the objects and algorithms that required to perform a partial saddle-point field theoretic simulation (PS-FTS), but that are not required for SCFT. Users may currently select either a BdSimulator block (which creates an instance of class Pscf::Rpc::BdSimulator <D> ) to perform a field theoretic Brownian dynamics simulation or a McSimulator McSimulator block (which creates an instance of class Pscf::Rpc::McSimulator <D>) to perform a Monte-Carlo simulation.

See also