1
0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-06 22:24:11 +01:00
Commit Graph

1044 Commits

Author SHA1 Message Date
François Coppens
da635bb2dc
Merge pull request #24 from fmgjcoppens/sherman-morrison-woodbury
Integration of Sherman-Morrison-Woodbury kernels into QMCkl
2021-09-10 17:36:46 +02:00
Francois Coppens
36f930b8f7 - Removed AM_FCFLAGS = -fno-underscoring from Makefile.am again.
- Removed all Fortran code from the org/qmckl_sherman_morrison_woodbury.org file to prevent the appearance of *_ symbol names in libqmckl.so due to the use of Fortran compiler.
- Removed all compiler warings due to imlpicit call to fabs() by including math.h
- Removed all the cppcheck warnings of unsused variables by casting return-value function calls to void when the return value is not used. #25
2021-09-10 17:29:40 +02:00
5bedc582b5 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-09-09 09:32:40 +02:00
007ae2f9a4 Comments 2021-09-09 09:32:36 +02:00
François Coppens
004ec2a2a7
Merge branch 'TREX-CoE:master' into sherman-morrison-woodbury 2021-09-08 16:51:38 +02:00
Francois Coppens
6cc5b1abee Commented out compiler option that is most probably not needed. 2021-09-08 16:46:01 +02:00
v1j4y
42639bcbff Added a TODO. #32 2021-09-07 16:43:25 +02:00
v1j4y
a41c67b94f Working on qmckl_dgemm. 2021-09-07 16:36:26 +02:00
Aurélien Delval
c53c982337 Correct the qmckl_probes documentation
There were a few errors/omissions in the doc section describing the
probes. This have been corrected/made clearer.
2021-09-07 15:24:54 +02:00
Francois Coppens
37d5ff61ff - Updated Perfomance recommendations, did some rewriting of parts of the text and removed more typos. 2021-09-07 12:22:39 +02:00
Francois Coppens
78c574af49 Improved documentation and Requirements sections. 2021-09-07 11:22:54 +02:00
Francois Coppens
dcd6428c50 * Moved Helper functions to the end
* Typo fixed
2021-09-07 09:28:36 +02:00
Aurélien Delval
78fdbfca77 Increase the value of epsilon when vfc_ci is enabled
The previous value of epsilon, which was pulled form the qmckl_context
and reused fot the qmckl probes, was arout 4.10^-16. It's a good value
to use for the tests with IEEE arithmetic, however, MCA introduces some
noise which is at this order of magnitude, and caused one probe in
particular to fail, while its accuracy was actually satisfying.

This value is now multiplied by 16 if VFC_CI is defined (to ask for 4
less significant digits in base 2), which makes more sense for MCA.
2021-09-06 16:34:48 +02:00
236307c4d4
Merge pull request #30 from v1j4y/ao_mo_vj
AO and MO related functions.
2021-09-06 09:48:03 +02:00
v1j4y
d704b19c13 Some improvements to the description. 2021-09-06 07:45:10 +02:00
Francois Coppens
ef04e3df9b Added realistic tests to all kernels. Everything compiles fine. 2021-09-05 11:22:41 +02:00
Francois Coppens
435628a5d0 Finished first draft of the documentation 2021-09-02 17:56:42 +02:00
Aurélien Delval
703031b16f Fix indentation of lists in documentations
Line breaks in the lists of the documentation appeared in the file
preview. They have been removed so that all of its text belongs
correctly to eac bullet point.
2021-09-02 11:56:56 +02:00
Francois Coppens
abb3461893 Put info in the wrong place. 2021-09-01 16:10:59 +02:00
Francois Coppens
bbd20ce87a More documentation added. 2021-09-01 16:06:51 +02:00
Francois Coppens
9e58ab4bb9 Started adding anf polishing documentation. 2021-09-01 15:29:14 +02:00
Aurelien Delval
e3ec28ad40 Add qmckl_probes description to the code documentation 2021-08-31 09:18:17 +00:00
Aurelien Delval
e75d249474 Correctly ignore problematic checks for vfc_ci
Some checks in the AO test were not correctly ignored by the
preprocessor when vfc_ci support was enabled. This caused the test to
fail unexpectedly and made it impossible to get data from it in vfc_ci.
2021-08-30 15:59:11 +00:00
Aurelien Delval
c32d7fb5ee Move qmckl_probes mod file to another CLEADIST statement 2021-08-30 11:25:16 +00:00
Aurélien Delval
e750b72010 Minor dependency fix to Makefile.am 2021-08-27 14:06:28 +02:00
0c978979fc Update CHBrClF test 2021-08-27 13:57:19 +02:00
Aurelien Delval
5e18523274 Properly comment qmckl_probes
Add comment to explicit the use of qmckl_probes and provide a link to
Verificarlo's documentation
2021-08-26 09:50:05 +00:00
Aurelien Delval
291ea5441d Correctly ignore asserts for vfc_ci
Some asserts where not correctly ignored with vfc_ci and caused tests to
exit prematurely when compiling the library with Verificarlo and using
stochastic backends.
2021-08-24 19:16:49 +00:00
Aurelien Delval
26ca2d3907 Modify behaviour of QMCkl probes when VFC_CI is disabled
Now, probes witth absolute check and relative checks perform the
verification with the expected/actual value as expected and returns a
boolean to indicate the result.
2021-08-20 15:11:28 +00:00
PurplePachyderm
f59a6385ee Correctly wrap qmckl_dump_probes in preprocessor guard 2021-08-19 12:47:50 +02:00
Francois Coppens
978e20ac42 Removed local context var declarations from kernels and pass along context from passed arguments. #25 2021-07-30 11:48:08 +02:00
Aurélien Delval
fb3eeaaa5d Add pkg-config install in CI (should fix issues)
Installing pkg-config in the workflowconfig file should fix configure
issues, and allow the CI to succeed.
2021-07-30 11:10:16 +02:00
Francois Coppens
a5e58c80d7 Passing argument context instead of creating and passing a locally created context. #25 2021-07-29 11:48:38 +02:00
Aurélien Delval
f43600f3d4 Merge branch 'master' of https://github.com/PurplePachyderm/qmckl 2021-07-27 15:56:47 +02:00
Aurélien Delval
eb8d75c247 Add accuracy target in distance and AO probes
The target has been set to 1d.-14 (or epsilon), because this was the value already
used in the tests. However this might not be the best choice with the
non-deterministic backend, so it might be necessary to adjust it in the
future.

Also, the expectedValue argument has been set to 0 since it is not used.
(the tests checks have already been written anyway)
2021-07-27 15:50:33 +02:00
vijay gopal chilkuri
cb522f7e1d Added verificarlo based compilation info in TODO. #29 2021-07-27 12:34:50 +02:00
Aurélien Delval
b57ea3f1a6 Link libvfc_probes and libvfc_probes_f when CI support enabled
Those 2 libraries used to be linked in an IF statement of the
Makefile.am when the support for Verificarlo CI was enabled. This seemed
to have beeb removed accidentally when merging changes from the main repository.
2021-07-27 11:23:30 +02:00
Francois Coppens
afc6e115d3 Resolved compiler warnings about initialising 'objects' with 'const objects'. #25 2021-07-27 08:48:28 +02:00
Francois Coppens
0e4ea1f81b Fixed tests. Everything compiles successfully and passes all tests. #25 2021-07-27 06:59:44 +02:00
Francois Coppens
41be86fe59 Removed dependency on qmckl_threshhold() and the accompanying preprocessor definition. The break-down threshold now has to be passed explicitly as a function argument. #25 2021-07-26 17:41:21 +02:00
Francois Coppens
decd977fff Added mixed kernel with Woodbury 3x3 and update splitting. #25 2021-07-26 12:19:29 +02:00
Aurélien Delval
361caba901
Delete htmlize.el 2021-07-26 09:31:38 +02:00
Aurélien Delval
4c554ce5e4
Delete config.h.in~ 2021-07-26 09:31:06 +02:00
Aurélien Delval
424afc4fc7 Create symbolic link to /usr/lib/python3 instead of alias 2021-07-26 08:26:15 +02:00
Aurélien Delval
f444dd7e75 Run apt upgrade in CI workflow before emacs install 2021-07-26 08:20:06 +02:00
Aurélien Delval
9714ab095e Tentative to fix CI
- Create alias to python command
- Install emacs in workflow
2021-07-26 08:12:48 +02:00
Aurélien Delval
820ed0ec34 [auto] Set up Verificarlo CI on this branch 2021-07-26 07:44:18 +02:00
Aurélien Delval
66a35e2fc0 Fix Makefile.am and change probes name 2021-07-25 15:36:14 +02:00
Aurélien Delval
e443790806 Place/rename new probes in both distance and AO tests 2021-07-24 13:19:09 +02:00
vijay gopal chilkuri
d2eb9f5a5d Added interfaces and fortran versions and fixed return for smw2s. #25 2021-07-23 19:58:24 +02:00