Code

Pr cc refactoring#498

Code

Merged

fbischoff merged 131 commits intomasterm-a-d-n-e-s-s/madness:masterfrom pr-cc-refactoringm-a-d-n-e-s-s/madness:pr-cc-refactoringCopy head branch name to clipboardApr 3, 2024

+8,590-2,392

Commits

Commits on Aug 11, 2022

• Merge pull request #437 from m-a-d-n-e-s-s/master

  Show description for a412d68
  fbischoff

  authored
  a412d68

Commits on Sep 19, 2022

• Merge branch 'master' into pr-cc-refactoring

  fbischoff

  committed
  e0cd037

Commits on Jan 25, 2023

• Merge branch 'master' into pr-cc-refactoring

  fbischoff

  committed
  a5553ef

Commits on Jan 27, 2023

• more tests in test_ccpairfunction

  fbischoff

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  e1acd01

Commits on Jan 30, 2023

• fixed partial_inner for 6 dimensions

  fbischoff

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  9fe055f

• more tests for CCPairFunction::inner

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  67e4faa

Commits on Feb 4, 2023

• implementing SlaterF12: f12 = 1/(2 mu) (1-exp(-mu r)) as single operator, as opposed to a single Slater function and a separately treated term 1

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  55b9e6e

• ccpairfunction inner product tests seem to work

  fbischoff

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  0ccf3e5

• Merge branch 'master' into pr-cc-refactoring

  fbischoff

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  503dd6a

Commits on Feb 5, 2023

• minor cleanup

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  1f42384

Commits on Feb 6, 2023

• reviving 6d testsuite

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  adfd67b

Commits on Feb 7, 2023

• minor changes

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  969ced2

• some refactoring

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  0db4e00

Commits on Feb 8, 2023

• CCPairFunction::inner works now with pure and decomposed, with and without 2-particle factor

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  25d52ce

• CCPairFunction::inner works now with pure and decomposed, with and without 2-particle factor

  fbischoff

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  b8345e1

• Update cmake.yml

  fbischoff

  authored
  ac685b4

• Update cmake.yml

  fbischoff

  authored
  88d9a07

Commits on Feb 9, 2023

• CCPairFunction::multiply with single-particle functions

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  2ed5e6b

• convenience function: f12 * CCPairfunction

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  37f0fc2

• Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-refactoring

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  c3932bb

Commits on Feb 10, 2023

• additional factors in operator.h and gfit, moving towards MP3

  fbischoff

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  21bdff6

Commits on Feb 20, 2023

• Merge branch 'master' into pr-cc-refactoring

  Show description for 9e8dcfb
  fbischoff

  committed
  9e8dcfb

Commits on Feb 26, 2023

• working on mp3

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  committed
  a8d8992

Commits on Mar 2, 2023

• before terms G, I, H, J

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  43689a5

Commits on Mar 14, 2023

• faster inner product with on-demand functions

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  410ffe6

• fixed tests

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  0b7deb3

• fixed tests

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  b653c3c

Commits on Apr 12, 2023

• towards low-rank representation of functions via random projections

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  7d1d4a2

Commits on Apr 27, 2023

• low_rank_functions

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  2d08688

• low_rank_functions seems to work decently

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  2a23f52

• optimize_cd and orthonormalize_cd working (fast)

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  5377a4e

Commits on May 3, 2023

• error computation works for 1D

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  d603f28

Commits on May 5, 2023

• code works for asymmetric case phi(x) neq phi(y)

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  5c71438

Commits on May 7, 2023

• working on K operator in low rank form

  fbischoff

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  15f813e

Commits on Jul 7, 2023

• Merge branch 'master' into pr-cc-refactoring

  Show description for 230817d
  fbischoff

  committed
  230817d

Commits on Jul 31, 2023

• Merge branch 'master' into pr-cc-refactoring

  Show description for 929a4cf
  fbischoff

  committed
  929a4cf

Commits on Aug 2, 2023

• Merge branch 'master' into pr-cc-refactoring

  fbischoff

  committed
  b19e0f3

• fixes

  fbischoff

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  6879f5c

Commits on Aug 4, 2023

• update

  fbischoff

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  88b2443

Commits on Aug 8, 2023

• Merge branch 'master' into pr-cc-refactoring

  fbischoff

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  283949b

Commits on Aug 9, 2023

• first impression of low-rank integration looks good

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  cbab1b4

Commits on Aug 10, 2023

• generalizing to 3D -- still working

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  f741572

• simple exchange example works, now making optimization faster through rrcd

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  f1674f4

• exchange example working, cannot converge to small errors below 1.e-3 though

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  b4c4438

Commits on Aug 14, 2023

• update, no news

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  db17bc1

Commits on Aug 15, 2023

• update, having a hard time converging to high precision

  fbischoff

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  d2d4cd7

Commits on Aug 16, 2023

• Merge branch 'master' into pr-cc-refactoring

  Show description for 742ae93
  fbischoff

  committed
  742ae93

Commits on Aug 18, 2023

• converging the error of the RI approximation by increasing the volume (best value 4) and decreasing the volume per gridpoint (best value 0.02)

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  d5403f5

Commits on Aug 21, 2023

• update

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  961baca

Commits on Aug 22, 2023

• update

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  71de50a

• update

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  8ab0f5f

Commits on Aug 23, 2023

• update

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  f316eff

Commits on Sep 4, 2023

• ri working to approx 1.e-4 relative error

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  341e4ae

• faster by using truncations..

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  491e6cb

Commits on Sep 5, 2023

• best rel error is 8.e-5 with thresh 1.e-5, radius 5, volume 1.0, takes 7800 seconds

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  e545a63

• separating lowrankfunction and ccpairfunction

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  2dab755

• Merge branch 'master' into pr-cc-refactoring

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  committed
  dac15be

Commits on Sep 7, 2023

• mostly refactoring operator.h for easier construction of various operators

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  a0593f0

Commits on Sep 8, 2023

• repeated orthonormalization of the initial Y projection

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  c33a65a

Commits on Sep 18, 2023

• low-rank function seems to work for exchange operator

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  cbbc6b7

• implemented reorthogonalization using svd

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  6000124

Commits on Sep 19, 2023

• some cleanup

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  336c966

Commits on Sep 20, 2023

• working on the grid

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  31706ad

Commits on Sep 21, 2023

• Merge branch 'master' into pr-cc-refactoring

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  0aea1ca

• fixed failing periodic test

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  716d963

• fixed more failing tests

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  6628d97

Commits on Sep 26, 2023

• adding a gaussian function to operator.h

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  d4f1503

Commits on Sep 27, 2023

• fixing compress for functions with only the root node

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  8784dee

• more testing

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  f436cb8

• more testing

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  3809700

Commits on Oct 16, 2023

• Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-refactoring

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  1c3b19d

• Merge branch 'master' into pr-cc-refactoring

  fbischoff

  committed
  4ccf47f

Commits on Oct 19, 2023

• avoiding unnecessary tree state changes

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  c5bed7a

Commits on Oct 25, 2023

• finetuning

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  becd4a7

Commits on Oct 27, 2023

• exchange operator apply working in low rank form and is faster

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  9ff2820

• making mp2 work again

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  ed21aa1

Commits on Oct 28, 2023

• fix compilation error

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  349d21c

Commits on Oct 29, 2023

• fix compilation error

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  1d80855

Commits on Nov 18, 2023

• more on mp3

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  2ea3722

Commits on Dec 3, 2023

• checkpoint

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  38b86d5

Commits on Dec 5, 2023

• mp3 working for the he atom without R2

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  681a315

Commits on Dec 6, 2023

• mp3 working for the he dimer, canonical and localized orbitals

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  6e32432

• less output

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  8b692ba

• less output

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  7ecf9e9

• less output

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  c9886f2

• less output

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  5532e7e

Commits on Dec 9, 2023

• minor changes

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  c5e62df

Commits on Dec 11, 2023

• actually return the mp2 doubles; fix segfault for frozen core in mp3

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  ce9ce21

• try to fix TBB detection issues described in #510

  evaleev

  committed
  7568ce3

• Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-refactoring

  fbischoff

  committed
  d964433

Commits on Jan 15, 2024

• Merge branch 'master' into pr-cc-refactoring

  Show description for 29c8afb
  fbischoff

  committed
  29c8afb

Commits on Jan 16, 2024

• fixing compilation

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  cb211b7

Commits on Jan 18, 2024

• fixing compilation

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  8b6f350

Commits on Jan 19, 2024

• fixing inner_local_on_demand

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  b9663fd

Commits on Jan 23, 2024

• change ccpairfunction to templated with T, NDIM for faster testing

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  fb7e179

Commits on Jan 25, 2024

• making ccpairfunction.cc tests work again with templates

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  603a6ec

Commits on Jan 29, 2024

• making ccpairfunction.cc tests work again with templates

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  eacbd94

Commits on Jan 31, 2024

• mp3 works slightly faster with consolidation of ccpairfunctions

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  c98af2a

Commits on Feb 2, 2024

• adding lowrankfunction to ccpairfunction to transform f12|ij> to a sum of low-rank function. More to be done

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  ff75fbe

Commits on Feb 3, 2024

• lowrankfunction with vector of functions for LRFunctorF12

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  ef1f0f6

Commits on Feb 5, 2024

• lowrankfunction with vector of functions for LRFunctorF12

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  64b5834

• consolidate ccpairfunctions

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  03fe856

Commits on Feb 8, 2024

• mp3 working for he, he2 and maybe h2o

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  b3e94dc

Commits on Feb 12, 2024

• mp3 working for h2o, but inaccurate due to misplaced random grid

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  f999adf

• Merge branch 'master' into pr-cc-refactoring

  Show description for 6aa8612
  fbischoff

  committed
  6aa8612

Commits on Feb 14, 2024

• move mp3 to cc2 code

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  8546f59

Commits on Feb 15, 2024

• Merge branch 'master' into pr-cc-refactoring

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  162fb06

• using permutational symmetry for the EF term in MP3

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  d4c57e2

• refactoring MP3 into its own class

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  67912e2

Commits on Feb 16, 2024

• changing the accumulation of 6d functions in CCPairfunction::consolidate, through gaxpy instead of CompositeFunctionFactory

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  df98068

Commits on Feb 20, 2024

• fix restart for MP2, some cleanup

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  a69ed97

• fix units in structure_library

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  749e409

• fix units in structure_library

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  fea7e7a

Commits on Feb 21, 2024

• clearer output, faster EF term in MP3

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  2e9393e

Commits on Feb 25, 2024

• fixing merge/accumulate trees, trying to remove linear dependencies from ccpairfunction

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  72e4ef5

• Merge branch 'master' into pr-cc-refactoring

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  d0b5453

Commits on Mar 9, 2024

• combining permutational symmetry with low-scaling in EF term

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  4a54d27

Commits on Mar 13, 2024

• update, GHIJ varies a lot depending on algorithm

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  30397e0

Commits on Mar 15, 2024

• added some temporary consistency test

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  6deba20

Commits on Mar 18, 2024

• added multiple centers for lowrankfunction, mp3 working correctly for h2o in 3e-4 econv

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  45d375b

Commits on Mar 21, 2024

• implementing a scalar return type for macrotask

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  bec75ac

• fixed failing test in test_vectormacrotask.cc

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  f6b63bb

Commits on Mar 22, 2024

• serializing CCPairFunction to file

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  336e6d3

• fixing CCPairFunctions tests, failures due to the change from deep to shallow constructor from a Function

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  be64d32

Commits on Mar 25, 2024

• towards MP3 using macrotasks

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  b460735

• Merge branch 'refs/heads/master' into pr-cc-refactoring

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  7b06d27

Commits on Mar 30, 2024

• only rank==0 writes to json

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  762eb6c

• nearly done with mp3 macrotasks, ghij term still wrong

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  6ed896f

• ghij presumably working, frozen orbitals still incorrect

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  e33c946

Commits on Apr 2, 2024

• mp3 working with macrotasks and frozen core

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  b7a0824

• Merge branch 'refs/heads/master' into pr-cc-refactoring

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  fd8d424