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Commits on Sep 26, 2023

• KP-RI-HFX| Minor performance optimization

  abussy

  committed
  c94756d

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Commits on Sep 20, 2023

• high-level routines for SOC; bandstructure, PDOS, local bandgap for G0W0/SOC

  JWilhelm

  authored
  6a2264c

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Commits on Sep 19, 2023

• RI-HFX for K-points (with gradients and ADMM)

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  abussy

  and

  dev-zero

  committed
  e26bbca

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Commits on Sep 15, 2023

• DBM: Fix support for zero sized blocks

  oschuett

  committed
  aacccca

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Commits on Sep 11, 2023

• MD: Refactor REFTRAJ / EVAL_ENERGY_FORCES keyword

  oschuett

  committed
  96b3c5e

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Commits on Sep 8, 2023

• Add tests for RTP and especially for VG implementation (cp2k#2977)

  glb96

  authored
  0770867

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• Fix TDDFPT restart (cp2k#2975)

  Show description for c980ceb
  fstein93

  authored
  c980ceb

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Commits on Aug 31, 2023

• Also log the reading of wfn restart files (cp2k#2960)

  mkrack

  authored
  edf7f2f

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Commits on Aug 24, 2023

• Long-range quantum computing (WF) in short-range DFT embedding (cp2k#2924)

  stefabat

  authored
  cd366a4

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Commits on Aug 23, 2023

• GAPW_XC : TDDFT forces (cp2k#2940)

  juerghutter

  authored
  118b17c

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• GAPW TDDFPT more bug fixes (cp2k#2937)

  juerghutter

  authored
  069eaf4

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Commits on Aug 18, 2023

• GAPW TDDFPT (cp2k#2932)

  juerghutter

  authored
  e709bc9

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Commits on Aug 15, 2023

• Initial commit of scalable, low-memory periodic GW

  JWilhelm

  authored
  8ce3b69

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• Adjust tolerances

  mkrack

  committed
  229f47c

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Commits on Aug 8, 2023

• Energy decomposition analysis (cp2k#2906)

  juerghutter

  authored
  b696fd2

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Commits on Aug 7, 2023

• Higher precision for new ADMM force regtests

  abussy

  committed
  e7df6e8

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Commits on Aug 6, 2023

• ADMM| Fix bugs in ADMMP and ADMMS forces/virial

  abussy

  committed
  da72331

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Commits on Aug 4, 2023

• Pseudopotential for spin-orbit coupling for TDDFPT

  

  Anna Hehn

  authored and

  mkrack

  committed
  2adf4de

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Commits on Aug 2, 2023

• New default settings for regtesting with DEBUG (cp2k#2889)

  juerghutter

  authored
  ad7b276

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Commits on Jul 18, 2023

• SOC absorption for TDDFPT

  Tarandin

  authored
  18d5c6e

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Commits on Jul 17, 2023

• GAPW excited-state forces

  

  Anna Hehn

  authored and

  oschuett

  committed
  5764cc7

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Commits on Jul 14, 2023

• fm: Add experimental support for cuSOLVERMp

  oschuett

  committed
  35c8065

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Commits on Jul 3, 2023

• Read SOC parameters for GTH PP database file

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  mkrack

  committed
  a7c7cb1

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Commits on Jun 30, 2023

• Fist: Add switch to turn off real space electrostatics

  k9cdt

  authored
  72e1b4a

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• Generalize CIF file reader (cp2k#2843)

  juerghutter

  authored
  a20b57f

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Commits on Jun 26, 2023

• GAPW triplet excitation energies

  

  Anna Hehn

  authored and

  oschuett

  committed
  bd8365e

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Commits on Jun 23, 2023

• Splitting of electronic states due to spin-orbit coupling

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  JWilhelm

  authored
  08caac2

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Commits on Jun 14, 2023

• Regularization of minimax Fourier transform weights

  JWilhelm

  authored
  186428f

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Commits on Jun 5, 2023

• Fix RSE energy calculation (cp2k#2806)

  fstein93

  authored
  ca43cd2

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Commits on May 25, 2023

• Adjust tolerance of xTB/regtest-1/si_geo.inp

  oschuett

  committed
  6d12910

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• enable allegro/nequip to work with float32 and float64

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  gabriele16

  authored and

  oschuett

  committed
  3a7d654

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Commits on May 22, 2023

• EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation (cp2k#2780)

  fbelle

  authored
  d4cb795

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Commits on May 21, 2023

• Enable parsing of simple functions

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  mkrack

  committed
  acc1b77

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Commits on May 17, 2023

• Introduce cell tag

  mkrack

  committed
  a8a26f8

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• Adjust threshold of QS/regtest-gpw-5/si8_pulay_off.inp

  oschuett

  committed
  dbe90be

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