d3188937f7
Fix normalization in AOs
2021-09-23 10:47:08 +02:00
v1j4y
3474987940
deactivate factor_een test atm.
2021-09-22 15:51:28 +02:00
v1j4y
b0a4d08ad8
Fixed sub in een_rescaled_e.
2021-09-22 15:47:39 +02:00
v1j4y
e4beaff674
Test added for een_rescale_n_deriv_e.
2021-09-22 12:20:39 +02:00
v1j4y
06c02101e4
Test added for een_rescale_e_deriv_e.
2021-09-22 11:42:45 +02:00
v1j4y
3fcccef686
Checking the build.
2021-09-21 12:43:23 +02:00
v1j4y
54e1b2af31
Working on remaining tests.
2021-09-21 12:05:03 +02:00
v1j4y
99cf1cfca0
Cleaned some tests.
2021-09-21 11:52:46 +02:00
3f0b8414ec
Merge branch 'master' of github.com:TREX-CoE/qmckl
2021-09-21 09:56:13 +02:00
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.
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- 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
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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
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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
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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
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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.
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- 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
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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
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* Typo fixed
2021-09-07 09:28:36 +02:00
Aurélien Delval
78fdbfca77
Increase the value of epsilon when vfc_ci is enabled
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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
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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
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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
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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
