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 for use in pscf_pc and pscf_pg, respectively.

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 block format for this 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 name denote selectable and optional elements, respectively. Parameters and subblocks 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 globally. (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. This matrix-valued "chi" parameter entry 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)
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 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 1D 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". (optional and selectable)
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 field theoretic Monte-Carlo simulation.

See also