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Commits on Dec 30, 2021

• Adjust tolerance of QS/regtest-debug-5/h2o_dip20.inp

  oschuett

  committed
  f7cb039

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Commits on Dec 29, 2021

• Adjust tolerance of H2O-hfx-emd-ngs.inp

  oschuett

  committed
  2993097

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Commits on Dec 18, 2021

• Adjust tolerance

  mkrack

  committed
  8d88851

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Commits on Dec 17, 2021

• Add mixed potential to MP2 (cp2k#1819)

  Show description for 2ced3ea
  fstein93

  authored
  2ced3ea

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Commits on Dec 15, 2021

• Local resolution of the identity for excited states (cp2k#1801)

  annahehn

  authored
  8e37666

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• Keyword to enable explicit switching off of sTDA exchange (cp2k#1805)

  annahehn

  authored
  67d8c60

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Commits on Dec 13, 2021

• RI-HFX| Finer tensor batching, uniform treatment of MEMORY_CUT accross

  Show description for 730363b
  abussy

  committed
  730363b

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Commits on Dec 10, 2021

• NEWTONX interface - writing CP2K output

  

  Anna Hehn

  authored and

  mkrack

  committed
  435d968

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• Recover test (undo cp2k#1786)

  mkrack

  committed
  7dcc2ba

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Commits on Dec 9, 2021

• Symmetrize W_mp2

  

  Frederick Stein

  authored and

  fstein93

  committed
  2c76f4a

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Commits on Dec 8, 2021

• Add analytical stress tensor

  

  cschran

  authored and

  dev-zero

  committed
  b5b8227

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• EC| Adjust regtest

  

  fbelle

  authored and

  dev-zero

  committed
  8dc8904

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Commits on Dec 7, 2021

• EC| Add print section for EC properties

  

  fbelle

  authored and

  oschuett

  committed
  ffa6531

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• regularized RI for periodic GW; diagonalization and inversion instead of Cholesky decomposition

  JWilhelm

  authored
  1e94a9d

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Commits on Dec 6, 2021

• RI-HFX| memory management improvements

  abussy

  committed
  8d484e4

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Commits on Nov 26, 2021

• Adjust tolerance

  mkrack

  committed
  092bd51

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Commits on Nov 25, 2021

• RI-HFX| Dense contraction optimization + TDDFT forces + flavor switching

  abussy

  committed
  e26e2d0

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Commits on Nov 20, 2021

• Adjust tolerance

  mkrack

  committed
  100c7f8

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• Generalize mpirank contraints in TEST_DIRS

  oschuett

  committed
  11fe790

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• Adjust tolerance of HF_gapw_all_LB.inp and H2O-hfx-periodic-ri-truncated.inp

  oschuett

  committed
  fa5ede6

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Commits on Nov 18, 2021

• RI-HFX| Fixed a bug leading to wrongly conditionned RI basis sets

  abussy

  committed
  9f6dab6

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Commits on Nov 17, 2021

• Add analytical derivatives of MO coefficients wrt nuclear coordinates

  edditler

  authored
  67208ce

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Commits on Nov 11, 2021

• RI-HFX| Performance and memory management optimizations

  abussy

  committed
  d9068a4

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Commits on Nov 9, 2021

• Pint beadwise constraints

  

  duranl21

  authored and

  hforbert

  committed
  8074971

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Commits on Nov 5, 2021

• Relax tolerance further

  mkrack

  committed
  02f022e

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Commits on Nov 4, 2021

• Adjust tolerance

  mkrack

  committed
  27edb13

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Commits on Nov 2, 2021

• LSD and G-space mixing (cp2k#1719)

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  marci73

  authored
  e6ceced

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• Dipole moments (non periodic) for Harris functionals (cp2k#1720)

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  juerghutter

  authored
  e840aa2

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Commits on Oct 28, 2021

• Adjust thresholds of QS/regtest-nmr-6/no-gapw-1*

  oschuett

  committed
  ee8e216

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• Adjust tolerance

  mkrack

  committed
  29cc697

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• RI-HFX| adjust regtests

  abussy

  committed
  592eca0

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Commits on Oct 27, 2021

• RI-HFX| fixing regtests

  abussy

  committed
  e6dc803

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• RI-HFX forces

  abussy

  committed
  51cc574

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Commits on Oct 25, 2021

• Adjust regtests

  

  fbelle

  authored and

  mkrack

  committed
  32b7dab

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• Adjust tolerance

  mkrack

  committed
  a968e96

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