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1306 Commits

Author SHA1 Message Date
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
Anthony Scemama db13db8afa Enable FPE tracking 2023-06-29 15:56:11 +02:00
Anthony Scemama 5228c287ad Fix #110 2023-06-21 14:42:40 +02:00
Anthony Scemama 9211bf576f Fix typo 2023-06-14 11:45:39 +02:00
Anthony Scemama 53df240ca3 Fix typo 2023-06-14 11:44:00 +02:00
Anthony Scemama 15e3c7a4c8 Trick to make MKL efficient on AMD 2023-06-14 09:11:58 +02:00
Anthony Scemama cf14f1c32b Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-05-26 09:51:52 +02:00
Anthony Scemama dee0054c34 More compact error checking in Jastrow 2023-05-26 09:51:15 +02:00
Anthony Scemama 42d89b6e2f
Delete devskim.yml 2023-05-25 03:00:33 +02:00
Anthony Scemama e3f99d0030 Jastrow ee and en OK in QMC=Chem 2023-05-25 01:38:50 +02:00
Anthony Scemama edbe33f40f Updated tests for Jastrow with kappa=0.6 2023-05-25 01:12:05 +02:00
Anthony Scemama 1e4bf9631f Tests for qmckl_distance_rescaled 2023-05-24 23:56:19 +02:00
Anthony Scemama 5c019b06e3 Fixed sign error in jastrow gradient 2023-05-24 12:41:45 +02:00
Anthony Scemama 04d599649b Rewrote 
qmckl_compute_jastrow_champ_factor_ee_gl_hpc
 2023-05-24 11:32:23 +02:00
Anthony Scemama 7987d6a18a Renamed deriv_e in to gl 2023-05-24 11:12:15 +02:00
Anthony Scemama 19a0a4a675 Rewrote Jastrow ee 2023-05-23 13:49:26 +02:00
Anthony Scemama cfda515885 Improved HPC jastrow fee 2023-05-23 09:51:55 +02:00
Anthony Scemama 92705b7c87 Debugging Jastrow 2023-05-22 19:15:17 +02:00
Anthony Scemama 95b579dfc8 More flexibility in setting Jastrow 2023-05-19 16:35:05 +02:00
Anthony Scemama 252baa4721 ao_num=30 in H2 example 2023-05-02 14:24:30 +02:00
Anthony Scemama 7bec8b7984 Improved HPC of jastrow deriv 2023-04-11 19:16:14 +02:00
Anthony Scemama b0bec3bc6c Improved HPC of jastrow deriv 2023-04-11 18:51:05 +02:00
Anthony Scemama 5093b2c35c HPC version of qmckl_compute_jastrow_champ_factor_een_deriv_e 2023-04-11 16:20:56 +02:00
Anthony Scemama 2153cfccf6 Optimized Jasrow 2023-03-31 19:58:30 +02:00
Anthony Scemama e4023b426e Fixed address sanitizer 2023-03-31 19:20:25 +02:00
Anthony Scemama 78cf825219 Caching of tangled files for better behvior of make 2023-03-31 15:10:30 +02:00
Anthony Scemama 5ae8828684 Jastrow OK 2023-03-31 14:41:32 +02:00
Anthony Scemama daddb57200 Total jastrow value 2023-03-31 13:37:35 +02:00
Anthony Scemama 0c35d11165 Total value of the Jastrow 2023-03-30 18:17:33 +02:00
Anthony Scemama 0c136ab950 Renamed Jastrow into Jastrow_champ 2023-03-30 17:07:11 +02:00
Anthony Scemama fdf6b905bb Working on Jastrow 2023-03-30 12:34:17 +02:00
Anthony Scemama 2ecfc55dbc Added eN cusp fitting in MOs 2023-03-17 14:54:58 +01:00
Anthony Scemama e10c7584ff Improved tensors in qmcalk_blas: 2023-03-16 16:52:01 +01:00
Anthony Scemama c0131d5da4 Improved en_distance 2023-03-14 19:13:49 +01:00
Anthony Scemama 21336e0178 Working on e-n cusp 2023-03-14 14:59:14 +01:00
Anthony Scemama 4241461a20 Added ~ao_ang_mom~ and ~ao_nucl~ 2023-03-13 17:06:41 +01:00
Anthony Scemama 3f33db6887 Transposed en_distance 2023-03-13 15:32:35 +01:00
Anthony Scemama 44c4c6c6d5 qmckl_mo_basis_select_mo is qmckl_exit_code, not bool 2023-03-09 11:01:55 +01:00
Anthony Scemama c715f3e31f Cleaning in Jastrow 2023-03-07 14:42:54 +01:00
Anthony Scemama b269cd7403 Documentation 2023-03-05 23:38:34 +01:00
Anthony Scemama da70f7a032 Fixed Fortran dependencies in parallel builds 2023-03-02 11:10:44 +01:00
Anthony Scemama 3ebb304218 Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-03-02 10:10:49 +01:00
Anthony Scemama 71ea32ef2e Cleaning Jastrow 2023-03-01 15:36:49 +01:00
Anthony Scemama ea21ec2ef7 Removed GPU from Jastrow 2023-03-01 14:47:32 +01:00
Anthony Scemama a051a1dd7d
Merge pull request #108 from fmgjcoppens/sm_splitting_fortran 
SM Splitting Fortran doc-kernel
 2023-02-27 15:37:43 +01:00
Francois Coppens b01c7c306b Done with splitting doc. 2023-02-27 12:04:04 +01:00
Francois Coppens 1640eb60f9 Changed argument order. 2023-02-27 11:29:01 +01:00