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Update EXX#382

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lionelalexandre merged 160 commits intodevelopOrderN/CONQUEST-release:developfrom f-exx-optOrderN/CONQUEST-release:f-exx-optCopy head branch name to clipboardDec 9, 2024

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Commits on Nov 15, 2023

• Merge branch 'develop' into f-exx-opt

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• Merge branch 'develop' into f-exx-opt

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• solve issues related to dummy and optional arguments in evaluate_pao and PAO_or interface

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Commits on Nov 16, 2023

• modify printing of EXX memoru usage

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Commits on Nov 17, 2023

• polish EXX ouptput

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• restrict EXX print output for Poisson solver

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• restrict print output of GTO basis for iprint > 2

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• Change indentation of Simulation cell dimensions: to conform with output

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• change intent of This calculation includes non-local pseudopotentials

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• add space line befor Kpoint Gamma printoutput

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• intent 4x This calculation includes non-local pseudopotentials

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• add dpace line after print output

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Commits on Nov 23, 2023

• delete usnused types in exx

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• comment unused subroutines in exx_modules

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• set CRI algo for EXX as default

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• delete unused variables in EXX

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• added EXX test004 to testsuite

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• add test005 EXX+GTO to testsuite

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Commits on Nov 28, 2023

• delete unused variable phil_scheme from exx_module.f90

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• add X matrix build after N SCF iterations

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• add X matrix build after N SCF iterations

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Commits on Nov 30, 2023

• reworked exx tests in testsuite

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• adapt DFT exchange to new parameter exx_siter

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Commits on Dec 1, 2023

• adapt EXX fraction to new parameter exx_siter

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• change EXX.StartAfterIter to 2 by default

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• added key accurate to precision function

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Commits on Jan 29, 2024

• Compiling with -xAVX

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• use libxc library

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Commits on Feb 1, 2024

• combine three nsf# loops into one and reduce required allocatable memeory

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• Initial attempt to thread nsf loop

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• make exx_v_on_grid thread safe

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Commits on Feb 5, 2024

• Thread exx_phi_on_grid xyz loops

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Commits on Feb 6, 2024

• Revert "Thread exx_phi_on_grid xyz loops"

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• Thread rst loop

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• Timing threaded kernel

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• reseting to nsf loop with collapse

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Commits on Feb 9, 2024

• Removing unused allocatables and excess timers

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• tiny modifications of EXX printing state

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Commits on Feb 13, 2024

• add more EXX tests to benchmark

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• add another EXX test with SZP for benzene

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Commits on Feb 16, 2024

• abort on errors and stick to minimum line lengths

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• First attempt

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• Fixing references to phi_i and Ome_kj

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• Redefine phi_i and Ome_kj

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• Fixing array declarations

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• Cleaning up code

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• allocate 1d buffers

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• calling correct deallocate and adding print statements

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• Remving typo

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• Make Ome_kj_reduced firstprivate

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• Removing print statements

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• point inside parallel region

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• Fixing broken stuff after rebase

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• Fix broken phi_i allocation

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• make Ome_kj_1d_buffer a target

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• Remove extra stop_timer for tmr_std_exx_accumul

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• Making Ome_kj private

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• remove trailing &

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• Merge pull request #323 from OrderN/276-use-blas

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Commits on Feb 19, 2024

• Merge remote-tracking branch 'origin/f-exx-opt' into 276-combine-nsf-loops

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• Add missing 'call' to cq_abort

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• Thread xyz loops

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• Ending parallel do

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• Adding missing omp variables

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• Removing unnecessary zeroing of arrays

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• Only zeroing if needed

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Commits on Feb 20, 2024

• Merge pull request #324 from OrderN/276-thread-exx-phi-on-grid

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Commits on Feb 21, 2024

• cleaning up comments and max memory allocations

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• Adding new tmr_std_exx_nsup timer

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• Removing repeated code in python test file

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Commits on Feb 26, 2024

• Remove commented out code

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Commits on Feb 28, 2024

• Adding documentation on decisions made

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Commits on Mar 5, 2024

• Merge pull request #320 from OrderN/276-combine-nsf-loops

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Commits on Apr 24, 2024

• Run CI on pushes to this branch during development.

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• added examples for EXX using ERI and ERI-GTO kernels

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• Merge branch 'f-exx-opt' of https://github.com/OrderN/CONQUEST-release into f-exx-opt

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Commits on Apr 25, 2024

• Merge pull request #334 from OrderN/304-reduce-repeated-test-code

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Commits on May 1, 2024

• Merge remote-tracking branch 'origin/develop' into f-exx-opt

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• corr species_module.f90 after develop merge

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Commits on May 17, 2024

• Add reframe exx_runonly test and write output to screen for reframe benchmarks

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Commits on May 21, 2024

• Fix CRI omp bug by increasing OMP_STACKSIZE and fix exx timers regex

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Commits on May 28, 2024

• Add eri becnhmarks to testsuite

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• Extract inner cri calc into seperate subroutine

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• Update count calculation to allow running the loop indices out of order i.e. threaded

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• Refactor m_kern_exx_eri to call cri_eri_inner_calculation

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• Passing in correct nsf index

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• Account for looping from 1 to length i.e. missing one iteration

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• Use temporary array to store backup values inside threaded regions

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• Fix compiler errors

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• Use pointer array instead of directly counting iterations

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• Change pointer param to inout and type to target

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• Add one to count to prevent repeating store indices

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• Swap store_eris_inner dimensions to match loops

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• Pass correct multiplier into shared cri and eri subroutine

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• Add dv back in to signature

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• Fix incrementing counter

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• Tidy up m_kern_exx_eri and correct phi_k index in cri_eri_inner_calculation

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• Add mac homebrew system.make

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• Tidy up cri omp call and add omp parallel to eri kernel

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• WIP add omp threading tojb_loop for ei kernel

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• Remove unused variables and comments

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• Add notes about kernel differences

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• Remove unused imports from m_kern_exx_eri

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• Remove unused variables from m_kern_exx_eri

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• Removing old comments and unused input param from m_kern_exx_eri

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• Add myriad system.make

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• Removed unused code from m_kern_exx_eri_gto and reorder to match m_kern_exx_eri

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• add test_004_isol_C2H4_4proc_PBE0ERI

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• Removing unused code from compiler warnings

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• Set MULT_KERN to default for myriad

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• Add test_007_isol_C2H4_4proc_PBE0ERI_GTO

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• Adding reference Conquest_out to test 6

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• splitting tests from shared functions to allow testing in benchmarks and testsuite

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• WIP: merge eri and eri_gto into one subroutine

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• Reverting test changes

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• Extract gto inner cal into subroutine and remove old GTO subroutine

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• Fix exx timers in reframe test

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• Rename myriad system make file and ignore folders wihtin benchmarks

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• Add other EXX benchmarks to reframe test

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• Remove comments and bring logical out of loops

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• Adding reframe tests for 2, 4 and 8 MPI ranks

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• Write output to stdout for all test_EXX benchmarks for reframe

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• Dynamic scheduling for eri

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• Removed num_tasks = 8 from reframe tests

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• Dynamic scheduling for cri

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• update changelog

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• Add eri tests back to testsuite

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• Fix input files for eri tests

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• Add myriad refrence files for eri tests

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Commits on May 29, 2024

• Add eri tests to workflow

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• Fix test 7

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Commits on May 30, 2024

• use exx_gto instead of is_gto and make nsf_jb index clearer

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• Fix for #350

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Commits on Jun 3, 2024

• Merge pull request #352 from OrderN/346-refactor-kernels

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Commits on Sep 11, 2024

• Fix spin bug

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• play around with cutoff on X matrix building

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• setup transpose index for matX

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• corr for useless condition in setting up exx grid

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Commits on Sep 18, 2024

• Merge branch 'f-exx-opt' of https://github.com/OrderN/CONQUEST-release into f-exx-opt

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Commits on Sep 19, 2024

• Change matX to matXatomf and fix bug

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• Merge pull request #371 from OrderN/f-exx-opt-update-matrix

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Commits on Oct 31, 2024

• Symmetrize the X matrix

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• Merge branch 'develop' into f-exx-opt

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• Updated reference output for symmetric X matrix

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Commits on Nov 6, 2024

• Merge remote-tracking branch 'origin/f-DefaultBlockSize' into f-exx-opt

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Commits on Nov 27, 2024

• start docs on EXX

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Commits on Dec 3, 2024

• add EXX grid specification coarse/standard/fine

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• removed useless EXX examples and added spinpol

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• modify EXX doc

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• polish new test for EXX

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• update pytest files

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• Merge branch 'develop' into f-exx-opt

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• Add warning message for forces with EXX

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• added missing ref output file for test_006

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• added missing ref output file for test_007

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• correction test for spin-pol and EXX

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• input correction test for spin-pol and EXX

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Commits on Dec 5, 2024

• recover develop verion of test_check_output.py and add EXX tests

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• restore mem printing from memory_module

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• retore n1 = floor(r/del_x) in ol_ang_coeff_subs

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