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Commits on Nov 23, 2024

• Refinement of density and forces (JuliaMolSim#1016)

  Show description for c52f525
  

  3 peopleauthored
  c52f525

Commits on Mar 31, 2023

• More graceful numerical checks (JuliaMolSim#839)

  Show description for 678c8e3
  mfherbst

  authored
  678c8e3

Commits on Jan 15, 2023

• Implement more flexible Fermi level algorithm interface (JuliaMolSim#792)

  mfherbst

  authored
  021e17b

Commits on Nov 23, 2022

• Improve DOS plotting default axes ranges (JuliaMolSim#786)

  mfherbst

  authored
  fd9db3b

Commits on Nov 22, 2022

• Make some computations in DFTK GPU-compatible (JuliaMolSim#712)

  Show description for 9259c96
  

  GVigne

  and

  mfherbst

  authored
  9259c96

Commits on Oct 15, 2022

• Allowing for fixed Fermi level (JuliaMolSim#727)

  Show description for f68c8ac
  

  3 peopleauthored
  f68c8ac

Commits on Sep 29, 2022

• Automatically adapt number of bands during SCF (JuliaMolSim#695)

  mfherbst

  authored
  9115382

Commits on Sep 27, 2022

• Fix computation of Fermi level at zero temperature (JuliaMolSim#728)

  Show description for a96f551
  

  Gaspard Kemlin

  and

  mfherbst

  authored
  a96f551

Commits on Jul 8, 2022

• Handling of extra bands in response calculations (JuliaMolSim#679)

  Show description for 7306c7d
  

  Gaspard Kemlin

  and

  mfherbst

  authored
  7306c7d

Commits on Jun 22, 2022

• Small changes to improve working with intervals (JuliaMolSim#661)

  mfherbst

  authored
  3c53799

Commits on Oct 11, 2021

• homogenize k-points in docs and comments (JuliaMolSim#531)

  Show description for 2e684f0
  

  thazhemadam

  and

  mfherbst

  authored
  2e684f0

Commits on Aug 24, 2021

• Fix more edge cases when computing the number of occupied bands (JuliaMolSim#521)

  mfherbst

  authored
  a01eae9

Commits on Jul 7, 2021

• Centralize spin asserts, error on :full (JuliaMolSim#474)

  Show description for a0db31a
  

  antoine-levitt

  and

  mfherbst

  authored
  a0db31a

Commits on Nov 7, 2020

• Harmonise and prepend compute_ for exported names (JuliaMolSim#363)

  mfherbst

  authored
  50c791b

Commits on Nov 4, 2020

• MPI for distribution over k-Points (JuliaMolSim#347)

  Show description for a7a237f
  

  antoine-levitt

  and

  mfherbst

  authored
  a7a237f

Commits on Oct 27, 2020

• Allow non-collinear calculations with odd electron counts

  mfherbst

  committed
  bd506af

Commits on Oct 7, 2020

• Implement collinear spin polarization for LDA (JuliaMolSim#187)

  Show description for 727ef09
  

  tzsuzsi

  and

  mfherbst

  authored
  727ef09

Commits on Aug 24, 2020

• Change occupation function in SCF interface (JuliaMolSim#291)

  mfherbst

  authored
  059dc6d

Commits on Jul 15, 2020

• Correct for subtle numerical Fermi-level issues (JuliaMolSim#279)

  mfherbst

  authored
  2c2d7f5

Commits on Jun 26, 2020

• More helpful messages in occupation (JuliaMolSim#269)

  mfherbst

  authored
  e617323

Commits on Apr 30, 2020

• Flexible temperature in chi0 and chi0 applies. (JuliaMolSim#207)

  mfherbst

  authored
  a933445

Commits on Apr 28, 2020

• uk->us (JuliaMolSim#212)

  antoine-levitt

  authored
  4d54626

Commits on Mar 8, 2020

• Implementation of new terms interface

  Show description for 45240d4
  

  antoine-levitt

  authored and

  mfherbst

  committed
  45240d4

Commits on Feb 21, 2020

• Free energy for convergence and printouts with temperature (JuliaMolSim#127)

  Show description for 879eba6
  mfherbst

  authored
  879eba6

Commits on Feb 2, 2020

• Small fixes and add tolerance to root finding

  mfherbst

  committed
  cef27cd

Commits on Jan 25, 2020

• cosmetic fixes + don't limit the number of warnings (makes it hard to debug things)

  

  antoine-levitt

  authored and

  mfherbst

  committed
  60d9e3e

Commits on Jan 21, 2020

• Refactor smearing and add entropy functions (JuliaMolSim#108)

  Show description for 03554ee
  

  antoine-levitt

  and

  mfherbst

  committed
  03554ee

Commits on Dec 29, 2019

• Rework occupations (JuliaMolSim#95)

  

  antoine-levitt

  authored and

  mfherbst

  committed
  539c643

Commits on Dec 15, 2019

• fix gross_pitaevskii, occupation, and add r_to_G for kpoints

  antoine-levitt

  committed
  61a64cf

Commits on Dec 5, 2019

• Refactor occupations (JuliaMolSim#72)

  

  antoine-levitt

  authored and

  mfherbst

  committed
  bffeea9

Commits on Nov 20, 2019

• Change file structure (JuliaMolSim#62)

  

  antoine-levitt

  authored and

  mfherbst

  committed
  33b17dd

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