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

Iterators

The default iterator for pscf_pg programs uses an Anderson-Mixing (AM) algorithm closely analogous to that used by the default AM iterator for pscf_pc programs, Pspc::AmIterator. Like the pscf_pc AmIterator, this algorithm applies the Anderson mixing algorithm to a residual that is defined using an expansion in symmetry-adapted basis functins, and updates the chemical potential fields by modifying the coefficients in this expansion. This algorithm may be invoked in the parameter file for a pscf_pg program using either the generic block label "Iterator" or a specific label "AmIteratorBasis".

The only other iterator currently provided for use with the pscf_pg programs is an Anderson mixing in which the residual vector and changes in the w fields are instead formulated using vectors whose elements represent values of fields on the nodes of a regular spatial grid, rather than coefficients in a symmetry-adapated expansion. This iterator is invoked using the label AmIteratorGrid.

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 pspc_pg is a general linear sweep algorithm. This can be invoked 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 has been described here.

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