Type electrons_oct_m::electrons_t

move the ions into their own ions_t class.

Subprogram propagator_etrs_oct_m::td_etrs_predictor (ks, namespace, space, hm, ext_partners, gr, st, tr, time, dt, ions_dyn, ions, mc)

. KS inversion and orbital-dependent photon contributions require additional modifications, followed by testing. As it stands, they currently receive half-step orbitals.

Module stencil_variational_oct_m

The coefficients should be calculated, and not hard-coded, in a subroutine similar to weights in the math module. It should also allow getting the coefficients for the gradient.

This module should look like stencil_star, allowing for coefficients on non-uniform grids.

Subprogram unit_system_oct_m::unit_system_from_file (uu, fname, namespace, ierr)

Although it seems to work in most cases, it is obviously a very weak code.

Subprogram wannier_calc_oct_m::wannier_calc_create_mmn (exclude_list, band_index, mesh, st, ions, spin_channel, nnlist, nncell, overlap)

Implement properly for BATCH_PACKED