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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-23 04:44:03 +01:00
Commit Graph

1219 Commits

Author SHA1 Message Date
ecc19af2ba Remove GPU from configure 2023-08-31 17:31:27 +02:00
a14d8abd52 Example in C 2023-08-31 12:05:37 +02:00
5d1373a2fb Version 0.4.1 2023-08-29 11:26:16 +02:00
bbf596bb4c Fix AO bug in HPC 2023-08-24 10:14:37 +02:00
803f914fb3 Initialize ao_vgl to zero 2023-08-24 09:59:57 +02:00
1f3a08fa30 Avoid FPE in Jastrow GL 2023-08-23 14:32:33 +02:00
2a38543ba0 Avoid FPE in Jastrow 2023-08-23 13:58:51 +02:00
71d271572e Check values of type_nucl in Jastrow 2023-08-23 13:40:32 +02:00
5b64b44b1f
Merge pull request #111 from fmgjcoppens/wb3x3
Wb3x3
2023-07-13 09:44:50 +02:00
38a7c3ba6f
Merge pull request #109 from fmgjcoppens/wb2x2_doc
Wb2x2 doc kernel
2023-07-13 09:44:31 +02:00
Francois Coppens
44323468e6 Added woodbury 3x3 HPC and DOC kernels back. They pass the tests. 2023-07-12 15:48:43 +02:00
Francois Coppens
81be8263a0 Fixed mismached array size in splitting doc kernel. Test passes now. 2023-07-12 15:48:05 +02:00
Francois Coppens
5f888abe5b Added missing headers and interfaces. 2023-07-12 15:48:04 +02:00
Francois Coppens
17398059d5 Woodbury 2x2 doc kernel passed test. 2023-07-12 15:48:04 +02:00
Francois Coppens
bb8377edc8 Made documentation vectors, matrices, conversion functions square for easier code comprehenisibility. 2023-07-12 15:48:04 +02:00
Francois Coppens
41745409a0 Doc kernel. 2023-07-12 15:48:04 +02:00
Francois Coppens
883416d84c Added WB2 kernel back. 2023-07-12 15:48:04 +02:00
db13db8afa Enable FPE tracking 2023-06-29 15:56:11 +02:00
5228c287ad Fix #110 2023-06-21 14:42:40 +02:00
9211bf576f Fix typo 2023-06-14 11:45:39 +02:00
53df240ca3 Fix typo 2023-06-14 11:44:00 +02:00
15e3c7a4c8 Trick to make MKL efficient on AMD 2023-06-14 09:11:58 +02:00
cf14f1c32b Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-05-26 09:51:52 +02:00
dee0054c34 More compact error checking in Jastrow 2023-05-26 09:51:15 +02:00
42d89b6e2f
Delete devskim.yml 2023-05-25 03:00:33 +02:00
e3f99d0030 Jastrow ee and en OK in QMC=Chem 2023-05-25 01:38:50 +02:00
edbe33f40f Updated tests for Jastrow with kappa=0.6 2023-05-25 01:12:05 +02:00
1e4bf9631f Tests for qmckl_distance_rescaled 2023-05-24 23:56:19 +02:00
5c019b06e3 Fixed sign error in jastrow gradient 2023-05-24 12:41:45 +02:00
04d599649b Rewrote
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
2023-05-24 11:32:23 +02:00
7987d6a18a Renamed deriv_e in to gl 2023-05-24 11:12:15 +02:00
19a0a4a675 Rewrote Jastrow ee 2023-05-23 13:49:26 +02:00
cfda515885 Improved HPC jastrow fee 2023-05-23 09:51:55 +02:00
92705b7c87 Debugging Jastrow 2023-05-22 19:15:17 +02:00
95b579dfc8 More flexibility in setting Jastrow 2023-05-19 16:35:05 +02:00
252baa4721 ao_num=30 in H2 example 2023-05-02 14:24:30 +02:00
7bec8b7984 Improved HPC of jastrow deriv 2023-04-11 19:16:14 +02:00
b0bec3bc6c Improved HPC of jastrow deriv 2023-04-11 18:51:05 +02:00
5093b2c35c HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e 2023-04-11 16:20:56 +02:00
2153cfccf6 Optimized Jasrow 2023-03-31 19:58:30 +02:00
e4023b426e Fixed address sanitizer 2023-03-31 19:20:25 +02:00
78cf825219 Caching of tangled files for better behvior of make 2023-03-31 15:10:30 +02:00
5ae8828684 Jastrow OK 2023-03-31 14:41:32 +02:00
daddb57200 Total jastrow value 2023-03-31 13:37:35 +02:00
0c35d11165 Total value of the Jastrow 2023-03-30 18:17:33 +02:00
0c136ab950 Renamed Jastrow into Jastrow_champ 2023-03-30 17:07:11 +02:00
fdf6b905bb Working on Jastrow 2023-03-30 12:34:17 +02:00
2ecfc55dbc Added eN cusp fitting in MOs 2023-03-17 14:54:58 +01:00
e10c7584ff Improved tensors in qmcalk_blas: 2023-03-16 16:52:01 +01:00
c0131d5da4 Improved en_distance 2023-03-14 19:13:49 +01:00