Making the lasers in the Hamiltonian private

Description

Making the lasers in the Hamiltonian private

News snippet

Code refactoring

Checklist

• I have checked that my code follows the Octopus coding standards
• I have added tests for all the new features added in this request.

changed milestone to %12.0

added Refactoring label

@martin.lueders @micael.oliveira This is the follow-up merge request of one that just got merged. It would be good if one of you could review it.

added 4 commits

• 48c9c9b5...aae3ca24 - 2 commits from branch develop
• 46d5ac9c - Moving some PCM code outside of v_ks.F90.
• ff44bd7b - Making the lasers in the Hamiltonian private.

Compare with previous version

Codecov Report

Merging #1666 (daf81fdd) into develop (aae3ca24) will increase coverage by 0.05%. The diff coverage is 68.07%.

@@             Coverage Diff             @@
##           develop    #1666      +/-   ##
===========================================
+ Coverage    66.97%   67.03%   +0.05%     
===========================================
  Files          540      541       +1     
  Lines        96645    96584      -61     
===========================================
+ Hits         64726    64742      +16     
+ Misses       31919    31842      -77     

Impacted Files	Coverage Δ
src/electrons/electrons.F90	72.60% <0.00%> (ø)
src/hamiltonian/hamiltonian_elec.F90	75.14% <ø> (ø)
src/utils/floquet.F90	0.00% <0.00%> (ø)
src/utils/local_write.F90	45.22% <11.11%> (ø)
src/main/static_pol.F90	60.00% <30.00%> (-0.53%)
src/opt_control/initst.F90	32.92% <33.33%> (ø)
src/main/casida.F90	69.17% <50.00%> (-0.17%)
src/scf/unocc.F90	77.70% <50.00%> (-1.01%)
src/hamiltonian/pcm_potential.F90	52.08% <52.08%> (ø)
src/td/td.F90	69.73% <71.42%> (ø)
... and 29 more

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I am not sure I fully understand the purpose of this MR. You are passing the laser object now to several routines, instead of accessing it through the Hamiltonian. But the Hamiltonian still contains the (now private) pointer to the laser. Is the intention to remove this private pointer in the next stage of the refactoring? I assume you are moving towards the situation where the laser is fully treated via the interactions. How exactly are the present MRs helping there?

The purpose of the present changes is indeed to move the lasers outside of the electronic Hamiltonian. The first step is to remove the access to the lasers from the Hamiltonian. I did that in two prior merge request and this one too. Here I can finally make the laser in the Hamiltonian private. The lasers are now, similarly to the ions, known at the level of the electrons, and directly accessed from it.

The idea is to remove all possible dependencies and then to later pass a list of partners (instead of ions, lasers, gauge-field, ...) and finally to have a list of interactions.

As this touches many files, I am just splitting the work into many smaller merge requests. Moreover, removing the lasers from the Hamiltonian is not simple, but I will work on this next.

Thanks. I just wanted to be sure that I understand this correctly. Otherwise all looks fine to me (apart from the warnings, which the buildbot flagged up, and which should be easy to fix).

@martin.lueders No problem. The next merge request touches hamiltonian_update, and is again many files to be changed... I let you know once I have fixed the warnings in this one.

added 1 commit

• daf81fdd - Making the lasers in the Hamiltonian private.

Compare with previous version

@martin.lueders The warning should be fixed now.

approved this merge request

assigned to @martin.lueders

mentioned in commit 762b8beb

merged