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Surface forces (after rebasing #488) #497

Merged
merged 106 commits into from
Nov 27, 2024
Merged

Surface forces (after rebasing #488) #497

merged 106 commits into from
Nov 27, 2024

Commits on Nov 7, 2024

  1. density wrong

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  2. better plots

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  3. add new directory

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  4. add docs

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  5. add header

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  6. move stuff around

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  7. it compiles

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  8. maxwell test running

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  9. maxwell stress correct

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  10. xc extraction working

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  11. add hessian operator

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  12. add test for kinetic stress

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  13. add other template

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  14. change types

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  15. working for tiny radius

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  16. surface force working for one orbital

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  17. cleanup surface force function

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  18. multiple orbitals fix

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  19. delete unused stuff

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  20. prepare for tests

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  21. more points

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  22. switch to surface forces and debug info

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  23. fix initialization of nabla

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  24. add check

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  25. reduce number of grid points

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  26. average over different radii

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  27. more averaging

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  28. pass operators

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  29. add timer

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  30. better radii

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  31. add auto radius

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  32. break symmetry

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  33. make sqnm energy free

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  34. choose better radii

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  35. make radii more random

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  36. less radii

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  37. add lebvedev shift integration

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  38. larger tiny radius

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  39. more moderate smoothing

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  40. more points

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  41. make forces faster

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  42. start work on finite nucleus

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  43. fix typo

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  44. update template and helper

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Commits on Nov 8, 2024

  1. automatic changes

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  2. adjust driver

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  3. pass new parameters to code

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  4. add linebreaks

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  5. input mech not yet working

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  6. fix all bugs

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  7. new lebvedev files

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  8. add noise estimation

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  9. remove old comment

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  10. use parameters from input file

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  11. move lebvedev files to share

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  12. install lebvedev data files and pass their location to source code in… 

    … preprocessor directive
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  13. adjust paths

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  14. use fewer lebvedev points

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  15. add new parameter

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  16. convert matrix to vector

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  17. add finite nucleus but do not use it.

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  18. remove unused includes

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  19. add more documentation

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  20. remove typo

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  21. fix typo in doc

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  22. add lebvedev data

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  23. add meta utils

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  24. get rid of reading files

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  25. get rid of lebedev data files

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  26. suggestion from peter

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  27. it compiles

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  28. fix it again

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  29. start work on xcfun

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  30. working but mess

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  31. better interface

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  32. gga working

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  33. open shell gga working

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  34. revert changes in xc operator

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  35. rename files

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  36. rename functions

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  37. move xc stress to seperate file

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  38. adjust tests

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  39. add more documentation and namespaces

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  40. remove averaging feature

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  41. remove averaging parameters

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  42. update input parser

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  43. output more digits in xyz file

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  44. make xc potentials visible

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  45. make xc operator to get wavelet represantation of xc potential

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  46. use wavelet represenatation for xc potential in gga case

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  47. add new radius_factor keyword.

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  48. remove prints

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  49. remove orbitalvectors

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  50. more prints

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  51. turn on xc stress again

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  52. debugging

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  53. remove prints

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  54. mpi working

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  55. add test

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  56. reorganize calculation of nuclear gradients

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Commits on Nov 9, 2024

  1. Fixes small leftovers after rebase

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Commits on Nov 20, 2024

  1. Default radius 0.5 and bug-fix for single atom

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  2. Reverts to non-default radius factor 0.6

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Commits on Nov 26, 2024

  1. Remove some unused lines

    @stigrj
    stigrj committed Nov 26, 2024
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Commits on Nov 27, 2024

  1. Update user_ref.rst 

    Default value updated in the manual
    @ilfreddy
    ilfreddy authored Nov 27, 2024
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  2. Update template.yml

    @ilfreddy
    ilfreddy authored Nov 27, 2024
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