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Merged
merged 125 commits into from
Apr 29, 2025
Merged

Added SIngle-electron move Jastrow #114

merged 125 commits into from
Apr 29, 2025

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scemama
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@scemama scemama commented Dec 11, 2024

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EmielSlootman and others added 30 commits November 18, 2024 16:11
@EmielSlootman
first commit
2abe007
@EmielSlootman
working 2 body gl
b52ba44
@EmielSlootman
update docs
769ad3a
@EmielSlootman
latest
fc869ab
@EmielSlootman
progress
c0f4d09
@EmielSlootman
added more tests
0ee92ca
@EmielSlootman
working 3 body!
f209212
@EmielSlootman
all tests passing
1011c8c
@scemama
Fix chbrclf.h
c91c6cf
@scemama
Cleaning
e3ecd04
@scemama
Merge branch 'master' of github.com:EmielSlootman/qmckl
cc8fb8e
@scemama
Optimizing een value
ebbc31e
@scemama
Optimized delta_p
1867c18
@scemama
Optimized delta_p
3e6b5fd
@scemama
Reduced memory
53c636f
@EmielSlootman
start with forces
2ca8358
@EmielSlootman
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
482bd75
@EmielSlootman
fix
9007e9d
@scemama
General finite diff function
b8fb9ac
@EmielSlootman
force of deriv 2-body
e823831
@EmielSlootman
merge conflict
72e94ea
@scemama
FInite diff OK
9970e68
@scemama
Cleaning
1264a00
@EmielSlootman
2-body force done
6a33fbe
@EmielSlootman
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
373e3a7
@scemama
Reduce memory
a1e011f
@scemama
Merge branch 'master' of github.com:EmielSlootman/qmckl
9c59d9f
@scemama
Fixed tests
6aa745e
@scemama
Fixed qmckl_compute_single_ee_distance
5042df1
@scemama
Reduced memory
be1da3c
@scemama
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scemama commented Apr 2, 2025

Builds are failing. I will merge when all builds are green :-)

EmielSlootman and others added 22 commits April 3, 2025 14:56
@EmielSlootman
Merge branch 'TREX-CoE:master' into master
5972946
@EmielSlootman
fix warnings
bd9542f
@EmielSlootman
warning pt2
c88ab3b
@EmielSlootman
small 2-body fixes
cb41e57
@scemama
introduced doc version of qmckl_compute_forces_mo_g
6df0545
@EmielSlootman
force mo value inplace
d2638ec
@EmielSlootman
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
bebb127
@scemama
Doc version with dgemm is broken
3cc87f8
@EmielSlootman
Merge branch 'master' of https://github.com/EmielSlootman/qmckl
aaa03de
@EmielSlootman
test for ao_hessian: failing
1c30e3e
@EmielSlootman
remove nucl dimension from ao_hessian
76a0dac
@EmielSlootman
temp hpc->doc
56ebb10
@scemama
Swap indices in forces_ao|mo_value
3384db8
@scemama
Swap i and j in ao_hessian
dd5412b
@scemama
Fixed previous commit
39d3a59
@scemama
formatting
84f748e
@EmielSlootman
fix
85a02cb
@EmielSlootman
improvements on mo forces
50cf38e
@EmielSlootman
improvements
1ccf286
@EmielSlootman
fix inplace
d5b2221
@EmielSlootman
improve inplace
6f2df34
@EmielSlootman
Revert "temp hpc->doc"
a72211e 
This reverts commit 56ebb10.
@scemama scemama merged commit f7f97df into TREX-CoE:master Apr 29, 2025
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scemama commented Apr 29, 2025

\o/

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@scemama @EmielSlootman