GPAW Interface and PAW Implementation

The GPAW interface evaluates supported CIDER models in classic GPAW plane-wave mode. The supported path uses PAW setups: FFTs evaluate smooth nonlocal features over the cell, and PAW/PASDW reconstructs the missing all-electron contribution inside augmentation spheres.

This documentation assumes that you are familiar with the GPAW code and have a working installation of the software. For GPAW documentation, see the GPAW website.

The modules separate the host-code interface from the numerical layers:

• ciderpress.gpaw.calculator constructs a CIDER XC object and provides the checkpoint-aware CiderGPAW calculator.

• ciderpress.gpaw.cider_fft and ciderpress.gpaw.nldf_interface evaluate the smooth-grid NLDF forward and adjoint paths.

• ciderpress.gpaw.cider_paw and ciderpress.gpaw.atom_utils assemble atom-centered PAW/PASDW corrections and their derivatives.

• ciderpress.gpaw.interp_paw extends the PAW potential code used in GPAW to support the nonlocal features in CIDER models.

• ciderpress.gpaw.descriptors exposes descriptor evaluation from a live GPAW calculation.

For packaged model selection, complete examples, and suggested fallback settings, see Choosing a CIDER Functional, Periodic and Isolated Calculations with GPAW, and Handling SCF Convergence Issues.

The documented periodic NLDF path uses PAW setups for its all-electron information. Version 0.5.0 supports the classic GPAW calculator; gpaw.new is outside its interface.

Contents:

• GPAW Calculator Interface
• GPAW Descriptor Interface
• GPAW FFT, PAW, and Radial Implementation