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Pr cc refactoring #498

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merged 131 commits into from
Apr 3, 2024
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a412d68
Merge pull request #437 from m-a-d-n-e-s-s/master
fbischoff Aug 11, 2022
e0cd037
Merge branch 'master' into pr-cc-refactoring
fbischoff Sep 19, 2022
a5553ef
Merge branch 'master' into pr-cc-refactoring
fbischoff Jan 25, 2023
e1acd01
more tests in test_ccpairfunction
fbischoff Jan 27, 2023
9fe055f
fixed partial_inner for 6 dimensions
fbischoff Jan 30, 2023
67e4faa
more tests for CCPairFunction::inner
fbischoff Jan 30, 2023
55b9e6e
implementing SlaterF12: f12 = 1/(2 mu) (1-exp(-mu r)) as single opera…
fbischoff Feb 3, 2023
0ccf3e5
ccpairfunction inner product tests seem to work
fbischoff Feb 4, 2023
503dd6a
Merge branch 'master' into pr-cc-refactoring
fbischoff Feb 4, 2023
1f42384
minor cleanup
fbischoff Feb 5, 2023
adfd67b
reviving 6d testsuite
fbischoff Feb 6, 2023
969ced2
minor changes
fbischoff Feb 7, 2023
0db4e00
some refactoring
fbischoff Feb 7, 2023
25d52ce
CCPairFunction::inner works now with pure and decomposed, with and wi…
fbischoff Feb 8, 2023
b8345e1
CCPairFunction::inner works now with pure and decomposed, with and wi…
fbischoff Feb 8, 2023
ac685b4
Update cmake.yml
fbischoff Feb 8, 2023
88d9a07
Update cmake.yml
fbischoff Feb 8, 2023
2ed5e6b
CCPairFunction::multiply with single-particle functions
fbischoff Feb 9, 2023
37f0fc2
convenience function: f12 * CCPairfunction
fbischoff Feb 9, 2023
c3932bb
Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-re…
fbischoff Feb 9, 2023
21bdff6
additional factors in operator.h and gfit, moving towards MP3
fbischoff Feb 10, 2023
9e8dcfb
Merge branch 'master' into pr-cc-refactoring
fbischoff Feb 20, 2023
a8d8992
working on mp3
fbischoff Feb 26, 2023
43689a5
before terms G, I, H, J
fbischoff Mar 2, 2023
410ffe6
faster inner product with on-demand functions
fbischoff Mar 14, 2023
0b7deb3
fixed tests
fbischoff Mar 14, 2023
b653c3c
fixed tests
fbischoff Mar 14, 2023
7d1d4a2
towards low-rank representation of functions via random projections
fbischoff Apr 10, 2023
2d08688
low_rank_functions
fbischoff Apr 26, 2023
2a23f52
low_rank_functions seems to work decently
fbischoff Apr 27, 2023
5377a4e
optimize_cd and orthonormalize_cd working (fast)
fbischoff Apr 27, 2023
d603f28
error computation works for 1D
fbischoff May 3, 2023
5c71438
code works for asymmetric case phi(x) neq phi(y)
fbischoff May 5, 2023
15f813e
working on K operator in low rank form
fbischoff May 7, 2023
230817d
Merge branch 'master' into pr-cc-refactoring
fbischoff Jul 7, 2023
929a4cf
Merge branch 'master' into pr-cc-refactoring
fbischoff Jul 31, 2023
b19e0f3
Merge branch 'master' into pr-cc-refactoring
fbischoff Aug 2, 2023
6879f5c
fixes
fbischoff Aug 2, 2023
88b2443
update
fbischoff Aug 4, 2023
283949b
Merge branch 'master' into pr-cc-refactoring
fbischoff Aug 8, 2023
cbab1b4
first impression of low-rank integration looks good
fbischoff Aug 9, 2023
f741572
generalizing to 3D -- still working
fbischoff Aug 10, 2023
f1674f4
simple exchange example works, now making optimization faster through…
fbischoff Aug 10, 2023
b4c4438
exchange example working, cannot converge to small errors below 1.e-3…
fbischoff Aug 10, 2023
db17bc1
update, no news
fbischoff Aug 14, 2023
d2d4cd7
update, having a hard time converging to high precision
fbischoff Aug 15, 2023
742ae93
Merge branch 'master' into pr-cc-refactoring
fbischoff Aug 16, 2023
d5403f5
converging the error of the RI approximation by increasing the volume…
fbischoff Aug 18, 2023
961baca
update
fbischoff Aug 21, 2023
71de50a
update
fbischoff Aug 22, 2023
8ab0f5f
update
fbischoff Aug 22, 2023
f316eff
update
fbischoff Aug 23, 2023
341e4ae
ri working to approx 1.e-4 relative error
fbischoff Sep 4, 2023
491e6cb
faster by using truncations..
fbischoff Sep 4, 2023
e545a63
best rel error is 8.e-5 with thresh 1.e-5, radius 5, volume 1.0, take…
fbischoff Sep 5, 2023
2dab755
separating lowrankfunction and ccpairfunction
fbischoff Sep 5, 2023
dac15be
Merge branch 'master' into pr-cc-refactoring
fbischoff Sep 5, 2023
a0593f0
mostly refactoring operator.h for easier construction of various oper…
fbischoff Sep 7, 2023
c33a65a
repeated orthonormalization of the initial Y projection
fbischoff Sep 8, 2023
cbbc6b7
low-rank function seems to work for exchange operator
fbischoff Sep 18, 2023
6000124
implemented reorthogonalization using svd
fbischoff Sep 18, 2023
336c966
some cleanup
fbischoff Sep 19, 2023
31706ad
working on the grid
fbischoff Sep 19, 2023
0aea1ca
Merge branch 'master' into pr-cc-refactoring
fbischoff Sep 21, 2023
716d963
fixed failing periodic test
fbischoff Sep 21, 2023
6628d97
fixed more failing tests
fbischoff Sep 21, 2023
d4f1503
adding a gaussian function to operator.h
fbischoff Sep 26, 2023
8784dee
fixing compress for functions with only the root node
fbischoff Sep 27, 2023
f436cb8
more testing
fbischoff Sep 27, 2023
3809700
more testing
fbischoff Sep 27, 2023
1c3b19d
Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-re…
fbischoff Oct 16, 2023
4ccf47f
Merge branch 'master' into pr-cc-refactoring
fbischoff Oct 16, 2023
c5bed7a
avoiding unnecessary tree state changes
fbischoff Oct 19, 2023
becd4a7
finetuning
fbischoff Oct 25, 2023
9ff2820
exchange operator apply working in low rank form and is faster
fbischoff Oct 27, 2023
ed21aa1
making mp2 work again
fbischoff Oct 27, 2023
349d21c
fix compilation error
fbischoff Oct 28, 2023
1d80855
fix compilation error
fbischoff Oct 29, 2023
2ea3722
more on mp3
fbischoff Nov 18, 2023
38b86d5
checkpoint
fbischoff Dec 3, 2023
681a315
mp3 working for the he atom without R2
fbischoff Dec 5, 2023
6e32432
mp3 working for the he dimer, canonical and localized orbitals
fbischoff Dec 6, 2023
8b692ba
less output
fbischoff Dec 6, 2023
7ecf9e9
less output
fbischoff Dec 6, 2023
c9886f2
less output
fbischoff Dec 6, 2023
5532e7e
less output
fbischoff Dec 6, 2023
c5e62df
minor changes
fbischoff Dec 9, 2023
ce9ce21
actually return the mp2 doubles; fix segfault for frozen core in mp3
fbischoff Dec 11, 2023
7568ce3
try to fix TBB detection issues described in https://github.com/m-a-d…
evaleev Dec 11, 2023
d964433
Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-re…
fbischoff Dec 11, 2023
29c8afb
Merge branch 'master' into pr-cc-refactoring
fbischoff Jan 15, 2024
cb211b7
fixing compilation
fbischoff Jan 16, 2024
8b6f350
fixing compilation
fbischoff Jan 18, 2024
b9663fd
fixing inner_local_on_demand
fbischoff Jan 19, 2024
fb7e179
change ccpairfunction to templated with T, NDIM for faster testing
fbischoff Jan 23, 2024
603a6ec
making ccpairfunction.cc tests work again with templates
fbischoff Jan 25, 2024
eacbd94
making ccpairfunction.cc tests work again with templates
fbischoff Jan 26, 2024
c98af2a
mp3 works slightly faster with consolidation of ccpairfunctions
fbischoff Jan 31, 2024
ff75fbe
adding lowrankfunction to ccpairfunction to transform f12|ij> to a su…
fbischoff Feb 2, 2024
ef1f0f6
lowrankfunction with vector of functions for LRFunctorF12
fbischoff Feb 3, 2024
64b5834
lowrankfunction with vector of functions for LRFunctorF12
fbischoff Feb 5, 2024
03fe856
consolidate ccpairfunctions
fbischoff Feb 5, 2024
b3e94dc
mp3 working for he, he2 and maybe h2o
fbischoff Feb 8, 2024
f999adf
mp3 working for h2o, but inaccurate due to misplaced random grid
fbischoff Feb 12, 2024
6aa8612
Merge branch 'master' into pr-cc-refactoring
fbischoff Feb 12, 2024
8546f59
move mp3 to cc2 code
fbischoff Feb 14, 2024
162fb06
Merge branch 'master' into pr-cc-refactoring
fbischoff Feb 15, 2024
d4c57e2
using permutational symmetry for the EF term in MP3
fbischoff Feb 15, 2024
67912e2
refactoring MP3 into its own class
fbischoff Feb 15, 2024
df98068
changing the accumulation of 6d functions in CCPairfunction::consolid…
fbischoff Feb 16, 2024
a69ed97
fix restart for MP2, some cleanup
fbischoff Feb 20, 2024
749e409
fix units in structure_library
fbischoff Feb 20, 2024
fea7e7a
fix units in structure_library
fbischoff Feb 20, 2024
2e9393e
clearer output, faster EF term in MP3
fbischoff Feb 21, 2024
72e4ef5
fixing merge/accumulate trees, trying to remove linear dependencies f…
fbischoff Feb 25, 2024
d0b5453
Merge branch 'master' into pr-cc-refactoring
fbischoff Feb 25, 2024
4a54d27
combining permutational symmetry with low-scaling in EF term
fbischoff Mar 9, 2024
30397e0
update, GHIJ varies a lot depending on algorithm
fbischoff Mar 13, 2024
6deba20
added some temporary consistency test
fbischoff Mar 15, 2024
45d375b
added multiple centers for lowrankfunction, mp3 working correctly for…
fbischoff Mar 18, 2024
bec75ac
implementing a scalar return type for macrotask
fbischoff Mar 21, 2024
f6b63bb
fixed failing test in test_vectormacrotask.cc
fbischoff Mar 21, 2024
336e6d3
serializing CCPairFunction to file
fbischoff Mar 22, 2024
be64d32
fixing CCPairFunctions tests, failures due to the change from deep to…
fbischoff Mar 22, 2024
b460735
towards MP3 using macrotasks
fbischoff Mar 25, 2024
7b06d27
Merge branch 'refs/heads/master' into pr-cc-refactoring
fbischoff Mar 25, 2024
762eb6c
only rank==0 writes to json
fbischoff Mar 30, 2024
6ed896f
nearly done with mp3 macrotasks, ghij term still wrong
fbischoff Mar 30, 2024
e33c946
ghij presumably working, frozen orbitals still incorrect
fbischoff Mar 30, 2024
b7a0824
mp3 working with macrotasks and frozen core
fbischoff Apr 2, 2024
fd8d424
Merge branch 'refs/heads/master' into pr-cc-refactoring
fbischoff Apr 2, 2024
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Merge branch 'master' into pr-cc-refactoring
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fbischoff committed Feb 15, 2024
commit 162fb06ae23353ec6fc2cb5b1330ebbc12f84a4d

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