Code

Update Raman implementation#9

Code

Merged

flokno merged 28 commits intomainflokno/tools.tdep:mainfrom rework_ramanflokno/tools.tdep:rework_ramanCopy head branch name to clipboardDec 16, 2024

+826-196

Commits

Commits on Apr 11, 2024

• Raman | streamline computation?

  flokno

  committed
  a6604a2

• raman | remove check for number of modes

  flokno

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  3dc4b9c

• Raman | use same default displacement

  flokno

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  b1797c6

• tdep_displace_atoms | use counter to create ordered list of structures

  flokno

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  d6aeae1

• parse | directly parse QE ph.x output to infile.lotosplitting

  flokno

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  a5a1532

• displace_modes | use "ASE units" in a consistent way

  flokno

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  c9ab7fe

• raman | also use consistent units for amplitudes

  flokno

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  9b9fa42

• displace_atoms | displace only unitcell atoms

  Show description for 1816a1b
  flokno

  committed
  1816a1b

Commits on Aug 27, 2024

• Merge branch 'main' into rework_raman

  flokno

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  2da6470

• tdep_plot_phonon_self_energy | option to plot ylog

  flokno

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  a403e79

• raman | output file names and plotting

  Show description for e8749e8
  flokno

  committed
  e8749e8

Commits on Sep 24, 2024

• raman | rename intensity -> activity (cont.)

  flokno

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  a7cef64

Commits on Sep 25, 2024

• Merge branch 'main' into rework_raman

  flokno

  committed
  edeac23

Commits on Sep 30, 2024

• physics | extend definition of Bose function to negative frequencies

  Show description for ecec2a1
  flokno

  committed
  ecec2a1

• dos | add script to compute DOS convolutions etc

  flokno

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  87587ba

• ci | add github action for pytest

  Show description for 1327440
  flokno

  committed
  1327440

• ci | update artifact actions to v4

  flokno

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  e335638

• ci | only run if files changes, add badge

  flokno

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  caf548e

Commits on Oct 2, 2024

• 2pdos | compute 2pdos

  flokno

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  fe9dd15

Commits on Oct 7, 2024

• dos | forgot to commit module

  flokno

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  db5f32f

• physics | deal with non-array inputs

  flokno

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  8ad2bba

• tdep_compute_dos_convolutions | plot 2w-DOS with proper x-axis

  flokno

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  55f1635

• dos | get the 2w-DOS right

  flokno

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  26f4be0

Commits on Oct 16, 2024

• 2pdos | compute per mode/mode

  flokno

  committed
  a648ae9

Commits on Oct 17, 2024

• dos | move convolutions to dos

  flokno

  committed
  ad55136

Commits on Nov 5, 2024

• raman | use A^4/AMU units like QE

  flokno

  committed
  45598d7

Commits on Dec 16, 2024

• ci | add python 3.12

  flokno

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  4eee9c3

• ci | manual dispatch

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  e5acb92