TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-07 06:34:01 +01:00
Code Issues Projects Releases Wiki Activity
1,062 Commits 16 Branches 9 Tags 89 MiB
841e756420
Commit Graph

1062 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
vijay
6dd5736845
Merge branch 'master' into ao_mo_vj 2021-09-19 16:37:09 +02:00
François Coppens
de03986bda
Merge pull request #36 from fmgjcoppens/add_fortran_interface 
Added and tested fortran interfaces to C/C++
 2021-09-18 18:12:36 +02:00
Francois Coppens
0a179be8f3 - Regularised function declarations argument syntax. 
- Added asserts in test to check for NULL pointers.
 2021-09-18 18:07:05 +02:00
Francois Coppens
908e52b855 All Fortran interfaces to C/C++ added and tested. Library and tests compile smoothly. 2021-09-16 17:24:19 +02:00
Francois Coppens
c9e6bcdab1 Almost done with fixing interfaces. 2021-09-16 13:44:12 +02:00
v1j4y
3fa60a3009 Implemented MOs. Needs testing. #32 2021-09-15 18:30:41 +02:00
v1j4y
eaede28a73 Tests pass for qmckl_dgemm. #32. 2021-09-15 16:21:42 +02:00
v1j4y
cf3550b6b7 Fixed some bugs, now compiles. 2021-09-15 11:55:45 +02:00
vijay
61751c307f
Merge branch 'master' into ao_mo_vj 2021-09-15 11:21:21 +02:00
Francois Coppens
51bddd0864 - Added Fortran- and C-interface blocks in Naive Sherman Morrison section. 
- Changed the name qmckl_sherman_morrison_c to qmckl_sherman_morrison_c_ to compensate for added '_' by Fortran compiler.
 2021-09-15 10:52:00 +02:00
Francois Coppens
37a408c9dd Add fortran interface 2021-09-14 15:08:26 +02:00
vijay
90212829ee
Merge pull request #35 from v1j4y/add_properties_SM 
Added Properties for interface auto generation.
 2021-09-14 12:19:01 +02:00
v1j4y
65a9b79b7c Added Properties for interface auto generation. 2021-09-14 12:13:17 +02:00
vijay
7664c74ee1
Merge pull request #34 from v1j4y/bug_fix_tools_org 
Removed RETURN blocks from lib to avoid dead code.
 2021-09-14 12:10:47 +02:00
v1j4y
eeaee39acd Removed RETURN blocks from lib to avoid dead code. 2021-09-14 12:05:10 +02:00
vijay
9e29a65c42
Merge pull request #33 from v1j4y/bug_fix_tools_org 
Bug fix for get_value lisp function.
 2021-09-14 09:59:38 +02:00
v1j4y
ec9d5d23a2 Bug fix for get_value lisp function. 2021-09-14 09:56:31 +02:00
Pablo de Oliveira Castro
7a082a44eb
Merge branch 'master' into master 2021-09-13 08:16:33 +02:00
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
Anthony Scemama
5bedc582b5 Merge branch 'master' of github.com:TREX-CoE/qmckl 2021-09-09 09:32:40 +02:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
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