Dipole moment writer for new RTTDDFT
Closes #1433. This MR
- Fixes the extra vacuum and moment correction Poisson solvers to take the
xpargument (otherwise RTTDDFT breaks) - Introduces a dipole moment writer for new RTTDDFT. It is very similar to the old dipole moment writer. But I figured we can remove the
centeranddensity_typeoptions. The dipole moment writer needs to be called in theipropagateloop with the RTTDDFT history, the state, and the potential calculator. From the history, the current time, and previous kicks, are extracted. If one or several kicks were just performed, then comment lines are written correspondingly. - Updates the documentation correspondingly.
- Adds a unit test of the new dipole moment writer. The test is super fast so I added it to the standard CI.
- Removes the
RTTDDFTResult. Now theipropagateiterator just yields the current time. The result would only be useful for the dipole moment writer, but not any other writer. I think it's best to keep it simply.
Edited by Jakub Fojt