Commits

Branch selector

 master

User selector

abussy

Datepicker

All time

Commit History

Commits on Sep 26, 2023

• KP-RI-HFX| Minor performance optimization

  abussy

  committed
  c94756d

  Copy full SHA for c94756d

Commits on Sep 19, 2023

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

  Show description for e26bbca
  

  abussy

  and

  dev-zero

  committed
  e26bbca

  Copy full SHA for e26bbca

Commits on Aug 8, 2023

• XAS_TDP| Fix bug leading to crashes when n_ranks >>> nex_atom

  abussy

  committed
  3c614b3

  Copy full SHA for 3c614b3

Commits on Aug 7, 2023

• Higher precision for new ADMM force regtests

  abussy

  committed
  e7df6e8

  Copy full SHA for e7df6e8

Commits on Aug 6, 2023

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

  abussy

  committed
  da72331

  Copy full SHA for da72331

Commits on Jul 24, 2023

• XAS_TDP| fix dipole matrix type in VELOCITY gauge

  abussy

  committed
  75b52d3

  Copy full SHA for 75b52d3

Commits on Jun 23, 2023

• Updated Eiger arch file

  abussy

  committed
  6ad6eaa

  Copy full SHA for 6ad6eaa

Commits on Jun 8, 2023

• Fixed minor sparse tensor force bug

  abussy

  committed
  6a8d3cb

  Copy full SHA for 6a8d3cb

Commits on Jun 5, 2023

• XAS_TDP| Add option to printout X,Y,Z component of dipole

  abussy

  committed
  d0ac4d4

  Copy full SHA for d0ac4d4

Commits on May 12, 2023

• Fixed virial bug in sparse tensor methods

  abussy

  committed
  f3f196f

  Copy full SHA for f3f196f

Commits on Apr 21, 2023

• RTP| fixed ADMM restart

  abussy

  committed
  84b2f9a

  Copy full SHA for 84b2f9a

Commits on Apr 18, 2023

• RTP| Enabled ADMM with GAPW

  abussy

  committed
  4733487

  Copy full SHA for 4733487

Commits on Apr 13, 2023

• KPOINTS| Implementation of the DIIS/Diag. solver

  abussy

  committed
  b234498

  Copy full SHA for b234498

Commits on Mar 30, 2023

• XAS_TDP| fix a bug with KERNEL%XC_FUNCTIONAL

  abussy

  committed
  37c9bd6

  Copy full SHA for 37c9bd6

Commits on Jan 11, 2023

• Low-scaling| minor optimization of RI-HFX/post-HF tensor code

  abussy

  committed
  719a8cd

  Copy full SHA for 719a8cd

Commits on Dec 23, 2022

• Fix dashboard (HFX RTP)

  abussy

  committed
  a7d57e0

  Copy full SHA for a7d57e0

• Added low-scaling post-HF gradient benchmarks

  abussy

  committed
  b3e0832

  Copy full SHA for b3e0832

Commits on Dec 22, 2022

• RTP| avoid recomputing HFX integrals if ions are fixed

  abussy

  committed
  671523f

  Copy full SHA for 671523f

Commits on Dec 20, 2022

• Fix OpenMPI toolchain

  abussy

  committed
  6d2808e

  Copy full SHA for 6d2808e

Commits on Dec 8, 2022

• Fix ScalaPACK toolchain

  abussy

  committed
  eb88d02

  Copy full SHA for eb88d02

Commits on Nov 28, 2022

• Fix printing of low-scaling post-HF

  abussy

  committed
  6e16aa4

  Copy full SHA for 6e16aa4

Commits on Oct 26, 2022

• Updated Eiger arch file

  abussy

  committed
  a3b6180

  Copy full SHA for a3b6180

Commits on Oct 24, 2022

• RPA| Use QS%EPS_PGF_ORB for 3c ints/derivs

  abussy

  committed
  34639cb

  Copy full SHA for 34639cb

Commits on Oct 14, 2022

• RPA| Very minor memory opt in low-scaling forces

  abussy

  committed
  a82625b

  Copy full SHA for a82625b

• Adapted RI-HFX single node benchmark input

  abussy

  committed
  7d91dcf

  Copy full SHA for 7d91dcf

Commits on Oct 10, 2022

• RI-HFX| more consistent GPU memory usage SCF/force

  abussy

  committed
  602e593

  Copy full SHA for 602e593

Commits on Oct 6, 2022

• RI-HFX| better memory usage when printing RI-HFX

  abussy

  committed
  26180e8

  Copy full SHA for 26180e8

Commits on Oct 4, 2022

• RI-HFX| minor memory usage improvement

  abussy

  committed
  b41f84f

  Copy full SHA for b41f84f

Commits on Sep 22, 2022

• RI-HFX| Added PRINT section for density and RI integrals

  abussy

  committed
  948733f

  Copy full SHA for 948733f

Commits on Sep 16, 2022

• Updated Eiger arch file

  abussy

  committed
  d529ce5

  Copy full SHA for d529ce5

Commits on Sep 8, 2022

• Low-scaling post-HF| fix small bug with sparsity pattern of density

  Show description for 67eb5b1
  abussy

  committed
  67eb5b1

  Copy full SHA for 67eb5b1

Commits on Sep 2, 2022

• Store derivative 3c tensors in compressed format

  abussy

  committed
  78e4212

  Copy full SHA for 78e4212

Commits on Jul 29, 2022

• Fix threshold

  abussy

  committed
  ec9b4a4

  Copy full SHA for ec9b4a4

• XAS_TDP| Allow the dumping of an excited state AMEW into a restart file

  abussy

  committed
  840caac

  Copy full SHA for 840caac

• RPA| limit time spent for low-scaling regtests

  abussy

  committed
  4a74572

  Copy full SHA for 4a74572

Pagination

Previous

Next