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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-20 04:52:47 +01:00
Commit Graph

78 Commits

Author SHA1 Message Date
22cd823edf Working on generalized contractions 2022-02-27 23:31:52 +01:00
5e35df226a Fortran interface 2022-02-27 11:18:26 +01:00
ad86cb7d67 Working on HPC version of AOs 2022-02-25 20:39:20 +01:00
b6a31b8c58 Optimize AOs 2022-02-25 16:30:16 +01:00
ff526a18cb Fix Clang build 2022-02-25 13:57:13 +01:00
1a5b76157b Updated documentation 2022-02-24 19:06:19 +01:00
d919c53c42 Fix bug in HPC AOs 2022-02-19 19:24:18 +01:00
73399e24ec Fix fortran strings in trexio interface 2022-02-18 01:24:37 +01:00
c93e7828c5 Added qmckl_context_touch for benchmarking 2022-02-17 22:29:53 +01:00
22e281560e Accelerate AOs in HPC 2022-02-17 15:37:57 +01:00
41c0effa10 Accelerated AOs in HPC 2022-02-17 12:36:16 +01:00
7fe73e0104 Fix bug in fast AOs 2022-02-17 01:36:45 +01:00
cc4d0f62f8 Fix CI build 2022-02-16 19:49:05 +01:00
733d941c30 Optimized polynomials 2022-02-16 19:40:14 +01:00
e90e9a531c Added HPC version of polynomials 2022-02-16 15:14:41 +01:00
7ab099f4f5 Prepare polynomials for HPC 2022-02-16 01:12:42 +01:00
1c681d4d7e Rewrote AOs HPC in C 2022-02-16 00:21:37 +01:00
d83dad53cf OpenMP in HPC version 2022-02-15 16:42:47 +01:00
685b7201fc Accelerated AOs 2022-02-15 00:44:47 +01:00
dcb392c0af Swap indices 1..5 with points in AOs/MOs 2022-02-11 16:07:25 +01:00
fac03ea53b Accelerate AOs 2022-02-10 00:00:08 +01:00
0c9a50a681 Introduced points in electron 2022-01-26 17:07:59 +01:00
4b36005ca0 Added vectors and matrices in nucleus 2022-01-23 19:07:27 +01:00
c4635e9296 Added qmckl_point 2022-01-20 01:50:54 +01:00
91946f3ec4 Added size_max to elec_coord 2022-01-17 16:09:41 +01:00
28dc3978f4 Fix warnings 2022-01-08 15:36:07 +01:00
53e2e7bb05 All tests pass without trexio 2022-01-06 02:28:13 +01:00
bd36ed0b48 Update qmckl_blas 2022-01-06 00:51:42 +01:00
5b6404db92 Cleaned AO file 2022-01-05 19:25:51 +01:00
1be1a99529 Documentation of Aos 2022-01-05 15:56:25 +01:00
531c1d4a2d Added size argument to AO functions 2022-01-05 12:26:11 +01:00
2587a046de Fixed #48 2021-10-14 21:40:14 +02:00
86c8187d7e Fix broken builds 2021-10-14 16:32:58 +02:00
Aurélien Delval
3cf86817f4
Fix merge issue with qmckl_ao.org 2021-10-13 15:01:23 +02:00
6d19d416fa
Merge branch 'master' into master 2021-10-06 09:34:45 +02:00
vijay
5557187b0d
Merge branch 'master' into ao_mo_vj 2021-09-29 00:33:07 +02:00
574ce713d2 Removed walk_num in AOs 2021-09-23 11:16:54 +02:00
d3188937f7 Fix normalization in AOs 2021-09-23 10:47:08 +02:00
Pablo de Oliveira Castro
7a082a44eb
Merge branch 'master' into master 2021-09-13 08:16:33 +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
v1j4y
a41c67b94f Working on qmckl_dgemm. 2021-09-07 16:36:26 +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
v1j4y
d704b19c13 Some improvements to the description. 2021-09-06 07:45:10 +02:00
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
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
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
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
Aurélien Delval
ce24885979 Correct tests and put C(2,2) in distance probes
Since we don't need to place probs on all matrices, a simple solution
seems to monitor one element of the matrix. A solution could be to
compute a matrix norm / residual but this would make the tests more
complex.
2021-07-23 15:19:12 +02:00