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Merge commits before clang-15 to ROMFPMD - #415

Merged

jeanlucf22 merged 100 commits into

ROMFPMDfrom

merge_401

Jan 27, 2026

Merged

Merge commits before clang-15 to ROMFPMD#415
jeanlucf22 merged 100 commits into
ROMFPMDfrom
merge_401

Commits on Sep 26, 2024
- Fix EnergyAndForces tests (#277)
  jeanlucf22
  authored
  1ad1292
Commits on Sep 30, 2024
- Move factor 4pi out og linear solvers (#278)
  jeanlucf22
  authored
  8ac6cd6
- Move some code into PoissonSolverFactory (#279)
  jeanlucf22
  authored
  a2ece1a
Commits on Oct 3, 2024
- Clean up class Potentials (#280)
  jeanlucf22
  authored
  8b577ea
Commits on Oct 12, 2024
- Clean up class Ions, add test for it (#281)
  jeanlucf22
  authored
  7ac691c
Commits on Nov 25, 2024
- Add test MD_MVP (#290)
  jeanlucf22
  authored
  c05ba7f
Commits on Dec 2, 2024
- Clean up code related to DM restart data (#292)
  jeanlucf22
  authored
  bb8051d
- Write dm (#291)
  jeanlucf22
  authored
  a227c04
Commits on Dec 23, 2024
- Remove unused function in Control (#294)
  jeanlucf22
  authored
  b263532
Commits on Jan 3, 2025
- Change symlink to restart in tests (#295)
  jeanlucf22
  authored
  3eb52d6
Commits on Jan 7, 2025
- Extract number empty orbitals from restart file (#296)
  jeanlucf22
  authored
  c1d46bc
Commits on Jan 16, 2025
- Clean up MD_IonicStepper restart data write (#297)
  jeanlucf22
  authored
  eb53963
Commits on Jan 17, 2025
- Clean up code based on compiler warnings (#299)
  jeanlucf22
  authored
  857673f
Commits on Jan 23, 2025
- Add getForces for evaluateDMandEnergyAndForces (#300)
  siuwuncheung
  authored
  f294d3c
Commits on Jan 24, 2025
- Add check for compatibility MVP/Mehrstellen (#301)
  jeanlucf22
  authored
  98a79de
Commits on Feb 3, 2025
- Add support for Br atom (#302)
  jeanlucf22
  authored
  8eda83e
Commits on Feb 11, 2025
- Clean up some HDFrestart functions (#303)
  jeanlucf22
  authored
  f298d43
Commits on Feb 17, 2025
- Fix and test restart single hdf5 file (#305)
  jeanlucf22
  authored
  c690bc5
- Save Hartree potential for write in restart file (#306)
  jeanlucf22
  authored
  9f1fc20
Commits on Feb 19, 2025
- Speed-up recently added tests (#309)
  jeanlucf22
  authored
  8a1cf05
Commits on Feb 20, 2025
Commits on Feb 21, 2025
- MPI abort (#313)
  jeanlucf22
  authored
  77bd87e
Commits on Feb 24, 2025
- Rho and VH restart (#311)
  
  jeanlucf22
  and
  dreamer2368
  authored
  8b84de4
Commits on Mar 4, 2025
- Strenghten testIons (#315)
  jeanlucf22
  authored
  8003d70
- More clean up in class Potentials (#316)
  jeanlucf22
  authored
  4efb34c
Commits on Mar 14, 2025
- Misc code fixes (#317)
  jeanlucf22
  authored
  2f511b7
- Use unique restart filenames in test HDF5single (#318)
  jeanlucf22
  authored
  45a2c80
Commits on Mar 15, 2025
- Swap ions in existing test (#319)
  jeanlucf22
  authored
  b6cf162
Commits on Mar 17, 2025
- Code clean up (#320)
  jeanlucf22
  authored
  7fbfe13
Commits on Mar 21, 2025
- Added functionalities to set local forces (#321)
  jeanlucf22
  authored
  14eb43f
Commits on Mar 24, 2025
- Update mixed precision code (#322)
  jeanlucf22
  authored
  c61b48d
Commits on Mar 26, 2025
- Clean up and fixes Ions (#326)
  jeanlucf22
  authored
  e37983b
- Fixes for build without HDF5P (#324)
  jeanlucf22
  authored
  89630b3
- Fix testRhoVhRestart (#325)
  jeanlucf22
  authored
  e80193b
- Fix a few more issues with class Ions (#328)
  jeanlucf22
  authored
  bcad112
Commits on Mar 27, 2025
- Introduce new constructor for class Ions (#330)
  jeanlucf22
  authored
  a78e260
- Add cleanup and MGmolInterface (#331)
  siuwuncheung
  authored
  c4817b8
Commits on Mar 28, 2025
- Add function to set local forces (#333)
  jeanlucf22
  authored
  a5f6f3a
Commits on Mar 30, 2025
- Fix setLocalForces (#335)
  siuwuncheung
  authored
  4e82239
Commits on Apr 4, 2025
- Fix test WFEnergyAndForces (#336)
  jeanlucf22
  authored
  f715dd9
- Add mixing option in MVP (#337)
  jeanlucf22
  authored
  89d502e
Commits on Apr 9, 2025
- Update MVP with mixing (#339)
  jeanlucf22
  authored
  f198397
Commits on Apr 11, 2025
- Update DensityMatrix class (#342)
  jeanlucf22
  authored
  781d7e5
Commits on Apr 14, 2025
- Fixing DM tolerance (#341)
  
  siuwuncheung
  and
  jeanlucf22
  authored
  47cba98
Commits on Jul 11, 2025
- Rm oversubscribe from CMakeLists.txt (#346)
  jeanlucf22
  authored
  ffc087c
Commits on Jul 14, 2025
- Adapt to new environment on condo @ ORNL (#348)
  jeanlucf22
  authored
  0897876
Commits on Jul 16, 2025
- Remove unused function
  jeanlucf22
  committed
  7d89625
- Clean up use of coords file when restarting
  jeanlucf22
  committed
  c0dd3b3
- Add test restart with override atomic coordinates
  jeanlucf22
  committed
  a8be389
- Add some missing include files
  jeanlucf22
  committed
  de6eb6b
Commits on Jul 24, 2025
- Print MVP timers
  jeanlucf22
  committed
  1b06e02
Commits on Aug 12, 2025
- Fix initialization for Dirichelt BC
  jeanlucf22
  committed
  1bada0b
- Modify two utils scripts
  jeanlucf22
  committed
  bd702b0
Commits on Aug 18, 2025
- Link tests with Lapack
  jeanlucf22
  committed
  461cd7b
Commits on Aug 21, 2025
- Fix mixed-precision to use ps-projectors in double
  jeanlucf22
  committed
  a78cdc1
- Template axpy functions to better use BLAS1
  jeanlucf22
  committed
  7947675
Commits on Sep 10, 2025
- Replace Li PBE potential with ONCV
  jeanlucf22
  committed
  2bb915c
- Tune 2 pythons scripts for better looking output
  jeanlucf22
  committed
  5e9fcb4
- Store wavefunctions in double in KB objects
  jeanlucf22
  committed
  10f6fab
Commits on Sep 19, 2025
- Remove two unused functions
  jeanlucf22
  committed
  0d6dbab
- Simplify and remove unused code
  jeanlucf22
  committed
  fe2fc04
Commits on Oct 1, 2025
- Script to get matrix of wavefunctions from hdf5
  jeanlucf22
  committed
  2b0c4c3
- Opimize code a little bit
  jeanlucf22
  committed
  5950705
- Rm unused/duplicated functions in LocGridOrbitals
  jeanlucf22
  committed
  ef8f6a5
Commits on Oct 20, 2025
- Replace some ptr with vector in HDFrestart
  jeanlucf22
  committed
  792fceb
Commits on Oct 22, 2025
- Replicated Projected Matrices on CPU (#367)
  jeanlucf22
  authored
  229ece7
Commits on Oct 23, 2025
- Add timers for handwritten linear algebra loops
  jeanlucf22
  committed
  9654f73
Commits on Oct 24, 2025
- Skip data reset before assigning arrays w ghosts
  jeanlucf22
  committed
  c91738f
- Add timers in BlockVector class
  jeanlucf22
  committed
  e1fed75
Commits on Oct 27, 2025
- Optimize preconditioner implementation
  jeanlucf22
  committed
  dce67c6
Commits on Oct 29, 2025
- Differentiate timers in GridFuncVector based on datatype
  jeanlucf22
  committed
  0178b75
- Rm redundant function
  jeanlucf22
  committed
  6b2c0b5
- Do not use syrk anymore
  jeanlucf22
  committed
  185c4c0
- Nosubdivx extended (#376)
  jeanlucf22
  authored
  8e99024
Commits on Oct 31, 2025
- Fix several compiler warnings (#377)
  jeanlucf22
  authored
  fc91b00
Commits on Nov 3, 2025
- Fix some stdout content (#378)
  jeanlucf22
  authored
  bc43b77
Commits on Nov 4, 2025
- Fix header of asci files generated by read_hdf5 (#379)
  jeanlucf22
  authored
  741af36
Commits on Nov 6, 2025
- Tune timers (#380)
  jeanlucf22
  authored
  6aab60d
Commits on Nov 7, 2025
- Pass in Hamiltonian object to functions that need it (#381)
  jeanlucf22
  authored
  15def8c
Commits on Nov 12, 2025
- Template preconditioner (#382)
  jeanlucf22
  authored
  04764af
Commits on Nov 18, 2025
- Use local Hphi in Davidson (#383)
  jeanlucf22
  authored
  1cb7a49
Commits on Nov 20, 2025
- Residual compute (#384)
  jeanlucf22
  authored
  e24340a
Commits on Nov 25, 2025
- Fix bug in preconditioner setup (#385)
  jeanlucf22
  authored
  5bf70e3
- Fix potential iterative index (#386)
  jeanlucf22
  authored
  deeae86
Commits on Nov 26, 2025
- Refactor Hartree_CG (#387)
  jeanlucf22
  authored
  0e0f0ea
Commits on Nov 28, 2025
- Preconditioning precision (#388)
  jeanlucf22
  authored
  86fdec6
Commits on Nov 30, 2025
- Template manage_memory on datatype (#389)
  jeanlucf22
  authored
  09a613c
- New DotProduct family of classes (#390)
  jeanlucf22
  authored
  9c29c4c
Commits on Dec 1, 2025
- Template GridOrbitals classes (#391)
  jeanlucf22
  authored
  1d79437
Commits on Dec 2, 2025
- Add test for MVP ReplicatedMatrix (#392)
  jeanlucf22
  authored
  6f274c3
- Some fixes in Hamiltonian and its usage in MVP (#393)
  jeanlucf22
  authored
  628caba
Commits on Dec 4, 2025
- Avoid recompute complete H*Phi in MVP and Davidson (#394)
  jeanlucf22
  authored
  31cb961
Commits on Dec 8, 2025
- Bug fix in Poisson PCG Mehrstellen r.h.s. (#396)
  jeanlucf22
  authored
  dfdcd73
- Add Convergence tolerance option for Poisson problem and some minor cleanup. (#395)
  oseikuffuor1
  authored
  69ee55a
Commits on Dec 17, 2025
- Some optimization in GridFunc when equal to 0 (#399)
  jeanlucf22
  authored
  5d6e45e
Commits on Dec 22, 2025
- Expose more preconditioner parameters in interface (#401)
  jeanlucf22
  authored
  de5a59d
Commits on Jan 23, 2026
- Merge commit 'de5a59dd75d1d45e438b5c81fcc3591d15d55362' into merge_401
  siuwuncheung
  committed
  f339f77
- Fix job scripts
  siuwuncheung
  committed
  909d838

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