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Pr cc refactoring #498

Merged
merged 131 commits into from
Apr 3, 2024
Merged

Pr cc refactoring #498

merged 131 commits into from
Apr 3, 2024

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fbischoff
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fbischoff and others added 30 commits August 11, 2022 10:39
@fbischoff
Merge pull request #437 from m-a-d-n-e-s-s/master
a412d68 
merge master into branch
@fbischoff
Merge branch 'master' into pr-cc-refactoring
e0cd037
@fbischoff
Merge branch 'master' into pr-cc-refactoring
a5553ef
@fbischoff
more tests in test_ccpairfunction
e1acd01
@fbischoff
fixed partial_inner for 6 dimensions
9fe055f
@fbischoff
more tests for CCPairFunction::inner
67e4faa
@fbischoff
implementing SlaterF12: f12 = 1/(2 mu) (1-exp(-mu r)) as single opera…
55b9e6e 
…tor, as opposed to a single Slater function and a separately treated term 1
@fbischoff
ccpairfunction inner product tests seem to work
0ccf3e5
@fbischoff
Merge branch 'master' into pr-cc-refactoring
503dd6a
@fbischoff
minor cleanup
1f42384
@fbischoff
reviving 6d testsuite
adfd67b
@fbischoff
minor changes
969ced2
@fbischoff
some refactoring
0db4e00
@fbischoff
CCPairFunction::inner works now with pure and decomposed, with and wi…
25d52ce 
…thout 2-particle factor
@fbischoff
CCPairFunction::inner works now with pure and decomposed, with and wi…
b8345e1 
…thout 2-particle factor
@fbischoff
Update cmake.yml
ac685b4
@fbischoff
Update cmake.yml
88d9a07
@fbischoff
CCPairFunction::multiply with single-particle functions
2ed5e6b
@fbischoff
convenience function: f12 * CCPairfunction
37f0fc2
@fbischoff
Merge remote-tracking branch 'origin/pr-cc-refactoring' into pr-cc-re…
c3932bb 
…factoring
@fbischoff
additional factors in operator.h and gfit, moving towards MP3
21bdff6
@fbischoff
Merge branch 'master' into pr-cc-refactoring
9e8dcfb 
# Conflicts:
#	.github/workflows/cmake.yml
@fbischoff
working on mp3
a8d8992
@fbischoff
before terms G, I, H, J
43689a5
@fbischoff
faster inner product with on-demand functions
410ffe6
@fbischoff
fixed tests
0b7deb3
@fbischoff
fixed tests
b653c3c
@fbischoff
towards low-rank representation of functions via random projections
7d1d4a2
@fbischoff
low_rank_functions
2d08688
@fbischoff
low_rank_functions seems to work decently
2a23f52
@fbischoff
Merge branch 'master' into pr-cc-refactoring
6aa8612 
# Conflicts:
#	src/madness/chem/CC2.cc
#	src/madness/chem/ccpairfunction.cc
#	src/madness/chem/projector.h
@fbischoff
move mp3 to cc2 code
8546f59
@fbischoff
Merge branch 'master' into pr-cc-refactoring
162fb06
@fbischoff
using permutational symmetry for the EF term in MP3
d4c57e2
@fbischoff
refactoring MP3 into its own class
67912e2
@fbischoff
changing the accumulation of 6d functions in CCPairfunction::consolid…
df98068 
…ate, through gaxpy instead of CompositeFunctionFactory
@fbischoff
fix restart for MP2, some cleanup
a69ed97
@fbischoff
fix units in structure_library
749e409
@fbischoff
fix units in structure_library
fea7e7a
@fbischoff
clearer output, faster EF term in MP3
2e9393e
@fbischoff
fixing merge/accumulate trees, trying to remove linear dependencies f…
72e4ef5 
…rom ccpairfunction
@fbischoff
Merge branch 'master' into pr-cc-refactoring
d0b5453
@fbischoff
combining permutational symmetry with low-scaling in EF term
4a54d27
@fbischoff
update, GHIJ varies a lot depending on algorithm
30397e0
@fbischoff
added some temporary consistency test
6deba20
@fbischoff
added multiple centers for lowrankfunction, mp3 working correctly for…
45d375b 
… h2o in 3e-4 econv
@fbischoff
implementing a scalar return type for macrotask
bec75ac
@fbischoff
fixed failing test in test_vectormacrotask.cc
f6b63bb
@fbischoff
serializing CCPairFunction to file
336e6d3
@fbischoff
fixing CCPairFunctions tests, failures due to the change from deep to…
be64d32 
… shallow constructor from a Function
@fbischoff
towards MP3 using macrotasks
b460735
@fbischoff
Merge branch 'refs/heads/master' into pr-cc-refactoring
7b06d27
@fbischoff
only rank==0 writes to json
762eb6c
@fbischoff
nearly done with mp3 macrotasks, ghij term still wrong
6ed896f
@fbischoff
ghij presumably working, frozen orbitals still incorrect
e33c946
@fbischoff
mp3 working with macrotasks and frozen core
b7a0824
@fbischoff
Merge branch 'refs/heads/master' into pr-cc-refactoring
fd8d424
@fbischoff fbischoff merged commit 42e0c19 into master Apr 3, 2024
24 checks passed
@JonathonMisiewicz JonathonMisiewicz mentioned this pull request May 22, 2024
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@evaleev evaleev deleted the pr-cc-refactoring branch October 18, 2024 08:03
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@robertjharrison robertjharrison Awaiting requested review from robertjharrison

@kottmanj kottmanj Awaiting requested review from kottmanj

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4 participants
@fbischoff @kottmanj @robertjharrison @evaleev