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Urgent actions to be taken for Quantum ESPRESSO

(irrespective of what MaX can and will do)

  • Developers' documentation: at least a description of file formats, of most important variables, and of what each routine does
  • Reorganization of MD routines in PWscf, merge with dynamics in CP
  • More robust algorithms for self-consistency and diagonalization
  • Linear-response cleanup and reorganization, improve performances and stability of the phonon code
  • Complete, effective, and maintainable GPU porting
  • Automatic choice/suggestion of parallelization strategy

What can Quantum ESPRESSO provide to other groups

(in addition to what already started and mostly finished in MaX-1: FFTXlib, LAXlib, KS_Solvers libraries for FFT, parallel linear algebra and diagonalization, iterative diagonalization, respectively)

  • Library of linear-response algorithms (especially to Yambo)
  • I/O tools for reading and writing various structured (xml or hdf5) files (see next picture)
  • Library of exchange-correlation functionals (van der Waals included) compatible at some level with libxc
  • Library of algorithms for self-consistency (charge mixing)
  • Tools for crystal and lattice generation, symmetry and symmetrization
  • Algorithms for structural optimization, NEB, MD and thermostats

A developer tool to read/write xml file from the schema


Work currently under way or soon to be started

  • Final details and cleanup of new xml/hdf5/binary I/O
  • new xml files for the phonon code, preliminary to iotk removal
  • change from rho up/down to rho total/up-down in LSDA. Related, to follow:
  • reorganization of exchange-correlation functionals
  • cleanup of pseudopotential read/write/convert
  • inclusion of exact exchange with localization
  • ...