Todo List

Subprogram CI_Hamiltonian_module::build_target_CI_hamiltonian_fast (this, matrix_elements)

Fix this so the results are correct.

Module Hamiltonian_module

Rewrite the idiag = 0 matrix evaluation into a more easily handled form and chenge variable naming to be less confusing.

Module Options_module

Sort the read namelist inputs by nciset to avoid error in positioning on output!

Subprogram Options_module::read_congen (this)

Switch from old name list way into newer more robust input reading (use input.f90 like in TROVE?)

Subprogram Postprocessing_module::get_boundary_data (this, opts, prop, solution)

This subroutine contains a potential hidden memory scaling obstacle, which is the evaluation of the boundary amplitudes in GBTOlib. Even though GBTOlib internally stores just a compact array of orbital boundary amplitudes (dimension Npw × Norb), its interface only allows retrieval of the channel boundary amplitudes (Nchan × Norb). For calculations with large numbers of channels (= target states), this is a significantly larger matrix, which should be distributed. However, this is not possible with the current GBTOlib interface.

Subprogram Postprocessing_module::write_rmt_data (input, iitf, inner_properties, solutions, intf)

At the moment, the subroutine assumes that all inner states have the same spin.

Module SLEPCDavidsonDiagonalizer_module

Stub only, no actual functionality implemented.