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Author SHA1 Message Date
François Coppens
ff1f5655e5
Merge pull request #31 from fmgjcoppens/add/slagel_to_ma3 
Adding Slagel-splitting to Maponi algorithm 3
 2021-05-05 12:22:39 +02:00
François Coppens
3ee4d3b56d - Added a small 3x3 example that will always become singular regardles the order of the applied updates. This example is added to test Maponi A3 augmented with Slagel-splitting. 
- Slagel-splitting in Maponi A3 is now working. A thourough analysis on the QMC=Chem datasets still has te be done.
- Acceptance tollerance  in 'test_h5' on the residuals can be set at runtime now.
 2021-05-05 11:59:00 +02:00
Francois Coppens
e3815267fb * Added SM{1,2,3} algorithms to Fortran module 
* Deleted final ylk array in MaponiA3(S)
* Output of Valgrind seem to suggest there are no major memory problems.
 2021-05-05 11:59:00 +02:00
François Coppens
fb3ed9ce0c In Maponi A3, converted divisions into multiplications. 2021-05-05 11:59:00 +02:00
François Coppens
af64b91ca6 Started debugging Slagel-splitting in MaponiA3. 2021-05-05 11:59:00 +02:00
François Coppens
7cef89e2b5 Slagel-splitting implemented but not tested yet. 2021-05-05 11:59:00 +02:00
Pablo de Oliveira Castro
82de072bed
Merge pull request #30 from PurplePachyderm/dev 
Integration of Verificarlo CI
 2021-05-04 15:59:42 +02:00
Aurélien Delval
c322f194c7 Install HDF5 dependencies in CI 2021-05-03 16:57:51 +02:00
Aurélien Delval
eb75c55982 [auto] Set up Verificarlo CI on this branch 2021-05-03 16:35:24 +02:00
Aurélien Delval
624699e716 Update tests config with correct makefile 2021-05-03 16:33:39 +02:00
Aurélien Delval
44f0fc1f51 Update vfc_ci code 2021-05-03 15:47:44 +02:00
Aurélien Delval
d81777e347 Add CI dataset and the tool to generate it. 
Since the dataset must be accessible from the CI runner, the best
solution is probably to commit a small dataset containing only the
required cycles. It's included in this commit, and can be generated by
extract-from-h5.py using the same cycles list as the one used by
vfc_test_h5.cpp.

Moreover, the probes exported by vfc_test_h5.cpp are now 0-padded, which
will result in a better sorting in the results.
 2021-05-03 13:59:43 +02:00
Aurélien Delval
18d1e2b785 Move Makefile.vfc_ci to Makefile.verificarlo 
With the current setup, the CI should be able to be deployed correcly.

However, we still ned to find the best solution to pull the dataset on
the runner so the tests can be executed on it.
 2021-04-30 11:22:22 +02:00
Aurélien Delval
1d1da00931 Integration of vfc_ci 
The vfc_ci tool has been directly added to the repository, since it's
not integrated into Verificarlo yet. The vfc_test_h5.cpp file defines a
test inspired by test_h5.cpp that reads a list of cycles and dump the
vfc_probes for these cycles.
 2021-04-29 23:41:23 +02:00
François Coppens
bd9bd62fe9
Merge pull request #29 from fmgjcoppens/prep 
Various small unrelated modifications
 2021-04-19 15:22:39 +02:00
Francois Coppens
b863d40c05 - Setting break-down threshold trough smvars.sh 
- Fixed SM3 to escape infinite update-loop
 2021-04-15 18:13:26 +02:00
Francois Coppens
e5648f7485 Ran: clang-format --style=LLVM on *.cpp and *.hpp files. 2021-04-15 14:38:42 +02:00
Francois Coppens
fad8eb2e89 - Fixed small dataset cycle 8169 to transform to replacement updates and regenerated the hdf5 file. 
- Simplified makefiles.
 2021-04-15 12:17:12 +02:00
Francois Coppens
1201718f28 Preped files, headers, functions, test_h5 and Makefiles for MaponiA3S. 2021-04-14 17:18:31 +02:00
François Coppens
7399010a42
Merge pull request #27 from fmgjcoppens/restructure 
Restructure
 2021-04-14 16:54:09 +02:00
Francois Coppens
991f40a605 Moved common MaponiA3 functions to SM_Helpers.{cpp,hpp} to prepare for MaponiA3+Slagel splitting. 2021-04-14 16:19:49 +02:00
Francois Coppens
ab9d13180a Small restructuring and cleaning up spurious includes and and namespaces. 2021-04-14 15:32:54 +02:00
François Coppens
bc1fcc1ce9
Merge pull request #26 from fmgjcoppens/mat_properties 
- Added python program that computes general properties of a given Slater-matrix...
 2021-04-14 11:48:00 +02:00
Francois Coppens
152093dd7c - Added python program that computes general properties of a given Slater-matrix. 
- Added a Verificarlo option to smvars.sh that sets the Verificarlo backend and uses LLVM for compilation.
- Fixed residual_max() to give the Max-norm.
 2021-04-14 11:42:45 +02:00
François Coppens
23dfb25d9a
Merge pull request #25 from fmgjcoppens/testing 
- Updated cleaning target in Makefile
 2021-04-09 17:46:16 +02:00
Francois Coppens
c2f643ad8f - Updated cleaning target in Makefile 
- Updated gitignore
- Added python script to compute basic statistical observables from testruns
- Added test bash script to automate test_h5: the cycles in the dataset are not continues and test_h5 crashes if a cycle number is not present in the dataset.
- Added common threshold for all 3 standard SM algos.
 2021-04-09 17:23:14 +02:00
François Coppens
5175797a6d
Merge pull request #24 from fmgjcoppens/fix/CI_compile 
Fixed CI:compile
 2021-04-06 17:20:33 +02:00
Francois Coppens
24bbcbf1a8 Fixed CI:compile 2021-04-06 17:08:34 +02:00
François Coppens
8649574933
Merge pull request #23 from fmgjcoppens/cleanup 
Cleanup
 2021-04-06 16:59:35 +02:00
Francois Coppens
7caf12c296 Cleaned up: datasets, test-program name, Makefiles. Use column numbers in SM_Standard.cpp. 2021-04-06 16:17:42 +02:00
Francois Coppens
0014513b1a Made the build environment a bit more intelligent. Easily switchable by using 'source smvars.sh {intel|llvm|gnu}'. 2021-04-01 13:50:58 +02:00
titeup
545fe71547
Merge pull request #21 from titeup/dev 
inital commit of Makefile.verificarlo
 2021-03-29 13:33:47 +02:00
titeup
2adbd2b819 add clang-7 to CI 2021-03-29 11:14:17 +02:00
titeup
7c312e8871 inital commit of Makefile.verificarlo 2021-03-29 10:49:57 +02:00
François Coppens
3a99393e8f
Merge pull request #20 from fmgjcoppens/tmp 
- Moved transposing of Slater_inv to HDF5 conversion tool and removed…
 2021-03-18 14:16:24 +01:00
Francois Coppens
6cd9fb1072 - Moved transposing of Slater_inv to HDF5 conversion tool and removed it from the test program. 
- Let Maponi A3 continue, even after the algorithm breaks down.
 2021-03-18 14:06:06 +01:00
François Coppens
333be9326c
Merge pull request #19 from PurplePachyderm/dev 
Adding simple workflow to test compilation
 2021-03-16 09:22:53 +01:00
Aurélien Delval
0842a94cec Adding simple workflow to test compilation 2021-03-15 17:07:02 +01:00
Pablo de Oliveira Castro
21b421327c
Merge pull request #18 from pablooliveira/version 
Add version name to tests
 2021-03-15 16:41:21 +01:00
Pablo Oliveira
c10ded9cdd Add version name to tests 2021-03-15 16:00:16 +01:00
Pablo de Oliveira Castro
c2015c6e3f
Merge pull request #17 from pablooliveira/fix-makefile 
Fix Makefile
 2021-03-15 15:33:47 +01:00
Pablo Oliveira
a95304225d Fix Makefile 2021-03-15 15:31:42 +01:00
François Coppens
2230eb0fbe
Merge pull request #16 from pablooliveira/slagel 
New implementations for Sherman Morisson
 2021-03-15 14:27:25 +01:00
Pablo Oliveira
f096db6411 New implementations for Sherman Morisson 
- SM2: Slagel splitting implementation
    (http://hdl.handle.net/10919/52966)

  - SM3: Keep close to zero denominators for later

  - Update tests to show the squared residual
 2021-03-15 14:01:38 +01:00
François Coppens
a68554366c
Merge pull request #15 from fmgjcoppens/replacement_updates 
Replacement updates
 2021-03-12 16:24:36 +01:00
François Coppens
4e7c4de0e8 tests/test_internal_h5 and test_external_h5 updated to use replacement updates instead of additive updates. 2021-03-12 16:18:03 +01:00
François Coppens
6012b9decf 4x4 with 2 updates example is working again after adding update cycle 8169 dataset but with replacement updates instead of additive updates. 2021-03-12 15:49:02 +01:00
François Coppens
ef97b40196 Changed code to treat the dataset as replacement updates, instead of additive updates. Before the updates are used to compute the inverse they are transformed accordingly. 
However, this breaks the 4x4 example in update cycle 8169.
 2021-03-12 12:38:50 +01:00
François Coppens
4c7a567750
Merge pull request #14 from fmgjcoppens/fix/repl_matMul_calls 
Replaced old matMul() function calls.
 2021-03-11 15:09:07 +01:00
François Coppens
a1c77a22c8 Replaced old matMul() function calls. 2021-03-11 15:04:35 +01:00