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Update EXX #382

Merged
merged 160 commits into from
Dec 9, 2024
Merged

Update EXX #382

merged 160 commits into from
Dec 9, 2024

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lionelalexandre
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Updated EXX version is restricted to:

  1. hybrid PBE0 allowing changing mixing ratio of EXX
  2. CRI and ERI method including storage for the later
  3. local FFTW based solution of Poisson equation using Ewald correction scheme

Remarks:

  1. EXX forces contributions are not implemented yet
  2. Documentation has been setup for a minimal use
  3. EXX test set have been polished
  4. Spin-polarisation and EXX need to be tested carefully (issue on test_007 detected)

lionelalexandre and others added 30 commits November 15, 2023 13:28
@lionelalexandre
Merge branch 'develop' into f-exx-opt
5b5a7ca
@lionelalexandre
Merge branch 'develop' into f-exx-opt
dcada1c
@lionelalexandre
solve issues related to dummy and optional arguments in evaluate_pao …
34a12c9 
…and PAO_or interface
@lionelalexandre
modify printing of EXX memoru usage
c463b07
@lionelalexandre
polish EXX ouptput
cd2a4e9
@lionelalexandre
restrict EXX print output for Poisson solver
b0cbec2
@lionelalexandre
restrict print output of GTO basis for iprint > 2
6192c48
@lionelalexandre
Change indentation of Simulation cell dimensions: to conform with output
b119039
@lionelalexandre
change intent of This calculation includes non-local pseudopotentials
4a94ba6
@lionelalexandre
add space line befor Kpoint Gamma printoutput
b778da4
@lionelalexandre
intent 4x This calculation includes non-local pseudopotentials
a430601
@lionelalexandre
add dpace line after print output
569e6fc
@lionelalexandre
delete usnused types in exx
c328cb1
@lionelalexandre
comment unused subroutines in exx_modules
463ca51
@lionelalexandre
set CRI algo for EXX as default
648add4
@lionelalexandre
delete unused variables in EXX
b21a6b0
@lionelalexandre
added EXX test004 to testsuite
13098b4
@lionelalexandre
add test005 EXX+GTO to testsuite
d08e231
@lionelalexandre
delete unused variable phil_scheme from exx_module.f90
0e820fd
@lionelalexandre
add X matrix build after N SCF iterations
25b4040
@lionelalexandre
add X matrix build after N SCF iterations
a1b33ad
@lionelalexandre
reworked exx tests in testsuite
ed3cc8f
@lionelalexandre
adapt DFT exchange to new parameter exx_siter
123493e
@lionelalexandre
adapt EXX fraction to new parameter exx_siter
ddc9e43
@lionelalexandre
change EXX.StartAfterIter to 2 by default
d65c488
@lionelalexandre
added key accurate to precision function
41cf7e2
@connoraird
Compiling with -xAVX
3581843
@connoraird
use libxc library
5899b49
@connoraird
combine three nsf# loops into one and reduce required allocatable mem…
6774d1f 
…eory
@connoraird
Initial attempt to thread nsf loop
e142c54
@lionelalexandre lionelalexandre added area: main-source Relating to the src/ directory (main Conquest source code) area: manual Relating to the manual area: testing Relating to the test suite improves: speed Speed-up of code improves: functionality Adding functionality to code labels Dec 3, 2024
@davidbowler davidbowler added this to the Release v1.4 milestone Dec 5, 2024
davidbowler
davidbowler approved these changes Dec 6, 2024
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I haven't had time to check all the changes thoroughly, though I have looked through them all. Everything looks good to me, and the checks pass, so I will approve it.

@lionelalexandre lionelalexandre merged commit 2f9e575 into develop Dec 9, 2024
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@davidbowler davidbowler davidbowler approved these changes

@tsuyoshi38 tsuyoshi38 Awaiting requested review from tsuyoshi38

@ayakon ayakon Awaiting requested review from ayakon

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area: main-source Relating to the src/ directory (main Conquest source code) area: manual Relating to the manual area: testing Relating to the test suite improves: functionality Adding functionality to code improves: speed Speed-up of code
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4 participants
@lionelalexandre @davidbowler @connoraird @tkoskela