Octopus
Todo List
Type distributed_oct_m::distributed_t
  • node could more meaningfully be named process, and be replaced with a function
  • start, end, nlocal, nglobal and node are all superfluous. One could:
  • Replace nlocal with a simple function
  • Replace nglobal with a simple function
  • Replace num with a simple function
Type electrons_oct_m::electrons_t
move the ions into their own ions_t class.
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.