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RTBSE - Code and Input structure #3918
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Instead of midpoint density, propagate the whole timestep and guess the final density before the self-consistent iterations start.
Some handling of matrices could have been a bit confusing in the apply_delta_pulse subroutine - this has now been harmonized with the rest of the code.
As more options specialized for the RT-BSE scheme emerge (with still more on the horizon) a specialized input section is designated, which handles the options separately from TDDFT options
The regularization parameter set in `gw_utils.F` was set only for the original limit of size for the minimax grid, which was 20. However, additional larger grids are now available, but remain unregularized - no small number is added to stabilize the singular value decomposition. The effect is observed by difference in the reported correlation self-energy for different number of MPI ranks in an otherwise identical setup. This change allows the same regularization procedure to be applicable to all grids of size > 20.
A TDDFT run does not use certain print sections, while RTBSE run does not use certain other sections. In order to not confuse the user about which section is available for which code, explicitly print out warning message when an unused print section is present.
So that they can be called from other places in the code
get_sigma can now in principle be called without the reference to rtbse_env
Added conditions that require screened potential to be calculated even when starting from initial energy run. On some architectures, it might be better to run the GW calculation beforehand and RTBSE calculation afterwards. This patch simplifies the rerun procedure.
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In this patch, I propose several changes to (my) RT-BSE code such that it is more extendable. I also fix several small bugs
get_sigmaandget_hartreemethods now transformed to interfaces which include functions that do not require call withrtbse_envstruct and therefore can be in principle called outside of the context of RT-BSEcreate_hartree_ri_3candcreate_sigma_workspace_qs_only)