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Update Raman implementation #9

Merged
merged 28 commits into from
Dec 16, 2024
Merged

Update Raman implementation #9

merged 28 commits into from
Dec 16, 2024

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flokno
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@flokno flokno commented Nov 21, 2023 •
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Total overhaul of the Raman implementation, including

  • Raman activities from atomic finite differences (instead of mode displacements)
  • implementation of 2PDOS based on dispersions on grid
  • implementation of DOS convolutions

Maintenance changes:

  • more consistent naming scheme including file names
  • more consistent units for comparison with Quantum Espresso

Furthermore

  • simple CI pipeline for new implementations

@flokno flokno changed the title WIP: Rework raman WIP: Update Raman Jan 24, 2024
flokno added 19 commits August 27, 2024 17:05
@flokno
tdep_plot_phonon_self_energy | option to plot ylog
a403e79
@flokno
raman | output file names and plotting
e8749e8 
* prefix all raman related outputs with `raman_`
* rename `mode_intensity` to `activity_mode`
* default file names include q direction
@flokno
raman | rename intensity -> activity (cont.)
a7cef64
@flokno
Merge branch 'main' into rework_raman
edeac23
@flokno
physics | extend definition of Bose function to negative frequencies
ecec2a1 
* add tests
@flokno
dos | add script to compute DOS convolutions etc
87587ba
@flokno
ci | add github action for pytest
1327440 
* help by claude
* add test dependencies
@flokno
ci | update artifact actions to v4
e335638
@flokno
ci | only run if files changes, add badge
caf548e
@flokno
2pdos | compute 2pdos
fe9dd15
@flokno
dos | forgot to commit module
db5f32f
@flokno
physics | deal with non-array inputs
8ad2bba
@flokno
tdep_compute_dos_convolutions | plot 2w-DOS with proper x-axis
55f1635
@flokno
dos | get the 2w-DOS right
26f4be0
@flokno
2pdos | compute per mode/mode
a648ae9
@flokno
dos | move convolutions to dos
ad55136
@flokno
raman | use A^4/AMU units like QE
45598d7
@flokno
ci | add python 3.12
4eee9c3
@flokno
ci | manual dispatch
e5acb92
@flokno flokno mentioned this pull request Dec 16, 2024
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@flokno flokno changed the title WIP: Update Raman Update Raman implementation Dec 16, 2024
@flokno flokno merged commit 79815f1 into main Dec 16, 2024
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@flokno