Initialization and I/O changes

This is a proposal for some changes that will solve various issues with the maintainability and stability of the I/O code amongst other things.


Presently the gpw I/O is handled centrally by the module gpaw/io/ If someone makes changes in or, the I/O may break due to these “non-local correlations” (we in particular, being physicists, should know to appreciate locality), or it may misbehave in subtle ways for certain cases (TDDFT/LCAO/non-gamma-point/etc.).

Most of this trouble can be avoided entirely by requiring that objects should know how to read and write themselves. Thus, responsibility for what to write (and how to read it back!) is delegated to various objects as per the usual ‘object oriented’ way.

A different but sort of related issue: The module writes lots of things to the log file, and those things would be better off ‘writing themselves’. There are several bugs here waiting to be fixed: if the Poisson solver was created by hand with a non-standard stencil, then the wrong stencil is written. Scalapack/BLACS information is sometimes wrong (depending on the way it was specified). No information on the stridedness of the band descriptor is written (and thus parallelization info is incomplete). There are probably other issues.

Object hierarki

So all the objects above may implement functions to read and write their own parameters. They could also implement functions to read/write human-readable information to log files (which is highly desirable).

On a somewhat deeper level, we could formalize the tree hierarchy between the major GPAW objects and define a mandatory interface for all major objects to implement (read/write, memory estimate, initialize/set_positions/allocate – these procesure all involve traversing the same tree hierarchy). This might make it easier for new programmers to learn the structure of GPAW (a well-known problem).

Example of what an object could look like:

# flake8: noqa
class Density:
    def __init__(self): = None
        self.mixer = None
        self.nt_sG = None
        self.nct = None

    def read(self, reader): = reader.get_grid_descriptor()
        self.mixer ='mixer')
        self.nt_sG = reader.get_array('...')

    def update(self, atoms, **kwargs):
        # Initialize stuff:
        if is None:
   = ...
        if self.mixer is None:
            self.mixer = Mixer(
        if self.nct is None:
            self.nct = LFC(atoms)

        # Change stuff:
        if 'mixer' in kwargs:
            self.mixer = kwargs['mixer']

        # Update stuff:

    def allocate(self, lfc=True):
        if lfc:

    def memory_estimate(self):

    def write(self, foo):

The PAW calculator object

The following base class (rough sketch) should propably be moved to ASE, so that all ASE-calculators can use it:

class ASECalculator:
    def __init__(self):
        self.atoms = None

    def get_potential_energy(self, atoms):
        if self.calculation_required(atoms, 'energy'):
            self.atoms = atoms.copy()  # store copy of last configuration
        return None


It should be possible to create the PAW calculator without knowing the atoms and also from a restart file - and both ways must be cheap.

# flake8: noqa
class PAW(ASECalculator):
    def __init__(self, restart=None, **kwargs):
        self.density = Density()
        self.hamiltonian = Hamiltonian()
        self.wfs = WaveFunctions()

        if restart:
            self.update(self.atoms, **kwargs)

    def read(self, reader):
        self.atoms = reader.read_atoms()
        self.wfs =

    def update(self, atoms, **kwargs):
        """Lazy update."""
        self.density.update(self.atoms, kwargs)
        self.hamiltonian.update(self.atoms, kwargs)

        # If we change mode, we could get a completely new type of
        # wave function object:
        self.wfs = self.wfs.update(self.atoms, kwargs)

    def set(self, **kwargs):
        self.update(self,atoms, **kwargs)

    def allocate(self, wfs=False, lfc=True):
        self.wfs.allocate(wfs, lfc)

    def calculate(self, atoms):

    def get_potential_energy(self, atoms):
        ASECalculator.get_potential_energy(self, atoms)

Open questions

The above pseudo code is not the final answer - it is an attempt to make the further discussions more concrete. There are several things to think about:

  • What should the ASECalculator look like?

  • How much should/can __init__() for the different objects do?

Reading and writing

We should name things like described here:

(is there an ETSF XC library?)

Things we need to write:

  • Version and units.

  • Atoms: atomic numbers, positions, initial magnetic moments, tags, boundary conditions, unit cell, charges.

  • Setups: lmax, fingerprints, setup types.

  • Basis set.

  • Hamiltonian: Poisson solver, XC functional, effective pseudopotential, non-local part of hamiltonian.

  • Density: Charge, density convergence criterion, density error, atomic density matrices, interpolation order, pseudoelectron density, multipole moments of compensation charges.

  • Mixer.

  • Occupations: fixed magnetic moment flag, smearing type, width, Fermi level, occupation numbers.

  • Symmmetry: Symmetry matrices, atom maps.

  • Parameters that the result should not depend on: hund, random, maxiter, eigensolver?, parallel (domain, band, stridebands, scalapack).

  • SCF: energy convergence criterion, energy error.

  • Eigensolver: eigenstates convergence criterion, number of bands to converge, eigenstate error(s)?

  • Calculated stuff: Ekin, Epot, Ebar, Eext, Exc, S, forces, potential energy, magnetic moments, dipole moment.

  • Brillouin zone sampling: BZ, IBZ, weights, maps, symmetries.

  • Projections.

  • Pseudo wave functions.

  • Eigenvalues.

What do we do with these: fixdensity, mode, Kohn Sham stencil, h, charge?

What do we need in order to better support:

  • DSCF

  • DFPT

  • response functions

  • GW


  • NEGF transport

  • LCAO

  • plane waves

  • other things?

How should reading and writing work?

  • Should it be like pickle where the class name is written (example: gpaw.mixer.MixerSum). The reader will then create that object and read into it?

  • What methods should a reader have? get_object('name of object'), get_array('name of array'), get_atoms(), get_grid_descriptor(), …

  • We need backwards compatibility.

Also, there should be well defined interface so that it is easy to use different backends (.gpw, hdf5, …). I think that the current io-interface (‘__set_item__’, ‘dimension’, ‘add’, ‘fill’, …) is quite well defined, and if new IO scheme requires additions/modifications, they should be such that different backends can easily support them.

Some thoughts about different backends:

If/when each object writes/reads itself, some sort of hierarchical file format would be convenient. I am not that familiar with tarfile-interface used for .gpw files, but I think that it can support hierarchical structure (folders and files). Also, HDF5 supports hierarchical structure (“hierarchical data format”), basic structure of HDF5 file is groups and datasets. Other formats that one could think of are MPI-IO and netcdf, but that they do not really support hierarchical structure. Drawback of MPI-IO is also that the files are not necessarily portable (although it should be possible to ensure portability with the price of more expensive IO).

Here is a prototype implementation of a hierarchical reader/writer framework:

Parallel IO

For large calculations it will be more or less compulsory to perform IO in parallel. Even though a filesystem would not support parallel IO (meaning that read/write are not faster than in serial case), memory requirements can prohibit collecting the data into single process. As an example, in large calculation with e.g. 200**3 grid, collecting density into single process requires 8 * 400**3 ~ 500 MB.

Some backends supporting parallel IO are MPI-IO, parallel-netcdf, and HDF5, and there are existing python interfaces to MPI-IO (mpi4py) and HDF5 (h5py and pytables). GPAW can already use h5py without parallel capabilities. Enabling parallel IO with h5py is quite simple as it requires adding only two simple functions to GPAW.

At some point, we should start using mpi4py with GPAW.



Relatively simple, portable and no external dependencies, but:

  • no parallel IO, single process has to collect data

  • no direct access with external software (visualization etc.)


Portable, can perform parallel IO and external software can access the file directly, but:

  • additional dependencies (at least HDF5 library, a python interface could in principle be included in GPAW)

  • porting to more exotic architectures (Cray, Blue Gene) can be tricky?


A bit like an extracted tarfile. Different cpu’s could write different states. When the writing is done, one can tar the directory to get a standard gpw file. The tarfile format would have to be modifyed so that one can read pseudo wave functions from several files.