Code

Atomic Zora Relativity#496

Code

Merged

ilfreddy merged 53 commits intoMRChemSoft:masterMRChemSoft/mrchem:masterfrom moritzgubler:azora_all_potentialsmoritzgubler/mrchem:azora_all_potentialsCopy head branch name to clipboardNov 7, 2024

Commits

Commits on May 28, 2024

• add azora optionss

  moritzgubler

  committed
  0592e58

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• add azora logic

  moritzgubler

  committed
  0928203

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• changes made by update_parser script

  moritzgubler

  committed
  73b4636

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• prepare fockbuilder for azora action

  moritzgubler

  committed
  a10a42b

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• set azora directory in fockbuilder

  moritzgubler

  committed
  902ce68

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• add readme

  moritzgubler

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  0e9da92

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• add radial interpolater

  moritzgubler

  committed
  6233756

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• add some potentials

  moritzgubler

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  0bd430f

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• change ending

  moritzgubler

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• move file

  moritzgubler

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  8dab986

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• add azorapotential

  moritzgubler

  committed
  9287e2a

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• add nuclei to fockbuilder

  moritzgubler

  committed
  d454b7e

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• azora potential fix

  moritzgubler

  committed
  5b9be73

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• add wrong file for heliym

  moritzgubler

  committed
  49533d0

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• check if file exists before opening

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  df1f3eb

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• update zora operator

  moritzgubler

  committed
  196b795

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Commits on May 29, 2024

• simulations working

  moritzgubler

  committed
  0a2fc7e

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• install azora files

  moritzgubler

  committed
  a3319d5

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Commits on May 30, 2024

• correct name of variable

  moritzgubler

  committed
  7b00b37

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• add preprocessor logic for azora dirs

  moritzgubler

  committed
  a8bb6ec

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• more parsing logic

  moritzgubler

  committed
  89f33c9

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• changes made by update parse script

  moritzgubler

  committed
  6edc1b1

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• changes made by parser

  moritzgubler

  committed
  903644a

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• add documentation

  moritzgubler

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  23ae8e8

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• more docs

  moritzgubler

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  2e739f6

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Commits on Jun 1, 2024

• more potentials

  moritzgubler

  committed
  cd79067

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Commits on Jun 6, 2024

• improve things

  moritzgubler

  committed
  33036cc

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Commits on Aug 9, 2024

• refine potential before kappa transform

  moritzgubler

  committed
  1f3200f

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• project and store kappa minus one

  moritzgubler

  committed
  6c4c3d5

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Commits on Aug 15, 2024

• apply product rule

  moritzgubler

  committed
  6493589

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Commits on Aug 16, 2024

• rever product rule change

  moritzgubler

  committed
  be09264

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• use other derivative operator

  moritzgubler

  committed
  baebb57

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• remove unused operator

  moritzgubler

  committed
  87bc1c4

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Commits on Aug 19, 2024

• delete unused zora_kinetic operator

  moritzgubler

  committed
  2f4f90d

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• remove old comments

  moritzgubler

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  451b192

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• add some documentation

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  06f8591

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• rename kappa to chi

  moritzgubler

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  1bcf590

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• Merge branch 'master' into kappa_minus_one

  moritzgubler

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  8c686c6

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Commits on Sep 5, 2024

• implement unrestricted zora

  moritzgubler

  committed
  af58f36

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Commits on Sep 17, 2024

• Merge branch 'kappa_minus_one_unrestricted_zora' into azora_working_no_chi

  moritzgubler

  committed
  eb864b9

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Commits on Sep 25, 2024

• add all densities

  moritzgubler

  committed
  b9065bf

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Commits on Oct 17, 2024

• update potentials

  moritzgubler

  committed
  7669ebc

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• Merge branch 'master' into azora_all_potentials

  moritzgubler

  committed
  f30e105

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• fix merge fail

  moritzgubler

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  cfa34c3

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• remove eigen interpolator

  moritzgubler

  committed
  86cd1db

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• make new function const

  moritzgubler

  committed
  7078c83

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• change signature

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  04f7f45

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• clean up code

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  6fd1a7e

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• remove duplicate defintion

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  committed
  761678a

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• move implementation into seperate cpp file

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  b111ad7

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• change include

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  dea2ca0

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Commits on Oct 22, 2024

• fix typo in code

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  committed
  fdae997

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Commits on Nov 6, 2024

• add test

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