Parameter File - pscf_pc (Prev) Field Files (Next)

The parameter file format for SCFT calculations using the pscf_pg GPU-accelerated program is almost identical to the parameter file format for the pscf_pc. The Mixture and Interaction blocks use the same format as that used by both pscf_1d and pscf_pc, and the Domain block has the same format as that used by pscf_pc. The only differences are differences in the available iterators.

Iterators

The default iterator for pscf_pg, which is implemented by class Rpg::AmIteratorBasis<D>, uses an Anderson-Mixing (AM) algorithm that imposes a prescribed space group symmetry, much like the closely analogous Rpc::AmIteratorBasis iterator used by pscf_pc. This iteration algorithm may be invoked in the parameter file for pscf_pg using either the generic block label "Iterator" or a specific label "AmIteratorBasis". The parameter file must contain a groupName parameter within the Domain block to enable use of this iterator. The implementation of AmIteratorBasis uses expansion of the chemical potential fields and the residual as vectors with components that represent coefficients in symmetry-adapted Fourier expansions of the corresponding fields.

The only other iterator currently provided for use with pscf_pg is an Anderson mixing algorithm that does not impose any space group symmetry. This iterator is invoked using the label AmIteratorGrid in the parameter file, and may be used with a parameter file that does not contain a groupName parameter. In the implementation of AmIteratorGrid, the w fields and residual are represented internally as vectors whose elements represent values of fields on the nodes of a regular spatial grid, rather than coefficients in a symmetry-adapted Fourier expansion.

Descriptions of the parameter file formats for the available iterators can be found by following the links in the table below:

Class	Description
AmIteratorBasis	Anderson Mixing iterator for periodic structures, formulated using a symmetry-adapted basis (default)
AmIteratorGrid	Anderson Mixing iterator for periodic structures, formulated using values defined on a spatial grid

Sweep

The only sweep algorithm currently available for use with pscf_pg is a general linear sweep algorithm identical to that used by pscf_pc. This can be ensabled by including a block that starts either with the generic label Sweep or the specific label LinearSweep. The required parameter file format for a linear sweep is described here.

Iterators

Sweep

See Also: