vibeqc.define_external_functional

vibeqc.define_external_functional(name, callback, *, hf_exchange_fraction=0.0, capability_version=1, required_grid_profile='')[source]

Register a differentiable full-grid XC provider.

The callback receives one atom-major dictionary containing grid_profile, grid coordinates and weights, both spin densities, Cartesian density gradients, and kinetic-energy densities. It returns the integrated scalar XC energy and its full-grid adjoints for those six density feature arrays.

Capability protocol version 1 supports required_grid_profile. Use an empty string to accept any grid, or "pyscf-level3" to require that complete atomic-grid protocol. A mismatch fails before callback execution in every molecular and periodic AO-grid route.

Parameters:

  • name (str)

  • callback (object)

  • hf_exchange_fraction (float)

  • capability_version (int)

  • required_grid_profile (str)

Return type:

None