9b1f648437
Accelerated AO->MO transformation
2022-03-28 16:53:36 +02:00
5ecb1d6326
Faster AOs
2022-03-21 18:32:39 +01:00
9124c9209a
Merge branch 'master' of github.com:TREX-CoE/qmckl
2022-03-11 13:16:48 +01:00
5b6f530255
Fix debug build
...
Added missing preprocessor wrapper
2022-03-01 14:17:38 +01:00
8b7b56b57b
Fix broken build
...
Recent HPC-related additions break the current build (make) process. This is because the HPC-related functions are not wrapped in the preprocessor ifdef statement.
2022-02-28 22:28:11 +01:00
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
