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mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-12-22 20:36:01 +01:00
Commit Graph

738 Commits

Author SHA1 Message Date
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
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
21336e0178 Working on e-n cusp 2023-03-14 14:59:14 +01:00
4241461a20 Added ~ao_ang_mom~ and ~ao_nucl~ 2023-03-13 17:06:41 +01:00
3f33db6887 Transposed en_distance 2023-03-13 15:32:35 +01:00
44c4c6c6d5 qmckl_mo_basis_select_mo is qmckl_exit_code, not bool 2023-03-09 11:01:55 +01:00
c715f3e31f Cleaning in Jastrow 2023-03-07 14:42:54 +01:00
b269cd7403 Documentation 2023-03-05 23:38:34 +01:00
3ebb304218 Merge branch 'master' of github.com:TREX-CoE/qmckl 2023-03-02 10:10:49 +01:00
71ea32ef2e Cleaning Jastrow 2023-03-01 15:36:49 +01:00
ea21ec2ef7 Removed GPU from Jastrow 2023-03-01 14:47:32 +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
Francois Coppens
656d268187 qmckl_sm_splitting_doc kernel works. 2023-02-26 12:34:10 +01:00
Francois Coppens
8e2674a3b2 reorder 2023-02-26 12:34:10 +01:00
Francois Coppens
7a97aa4a77 Fixed Fortran function call bug. 2023-02-26 12:34:10 +01:00
Francois Coppens
8216f682b3 Strange Fortran type error... 2023-02-26 12:34:10 +01:00
Francois Coppens
8ba882675e Renamed function prefixes. 2023-02-26 12:34:10 +01:00
Francois Coppens
5e5c15a09d - Added qmckl_context to Slagel Splitting kernel
- Renamed it to Sherman-Morrison Splitting Core.

- Sherman-Morrison Splitting Core now callable on its own.
    User is responsible for what to do with the output data.

- Added default switch cases with asserts to generate crash with message
    if a template for a specific size is missing.

- Added switch breaks to prevent the default case to always execute and
    make the kernel crash at the assert.

- Reorganisded the Sherman-Morrison Splitting kernel so that the HPC
    variant always calls the Core HPC variant and not the generec
    variant and make duplicate decisions.
2023-02-26 12:34:10 +01:00
Francois Coppens
1ee9635590 Added SM Splitting with doc version in Fortran skelleton plus Fortran/C interface. 2023-02-16 14:54:59 +01:00
Francois Coppens
181f662c68 Added macro HPC/DOC switch 2023-02-15 19:03:11 +01:00
Francois Coppens
4f0bdda4ff ...and the Fortran interfaces to the C-functions. 2023-02-15 18:49:12 +01:00
Francois Coppens
54a51b6ecc Added Slagel splitting back + pedagogical skeleton function and interface. 2023-02-15 18:41:53 +01:00
Francois Coppens
c07553480c Pedagogical Naive kernel works. 2023-02-15 11:46:48 +01:00
Francois Coppens
87d6acb49a Adding documentation to ORG file. 2023-02-13 17:50:20 +01:00
Francois Coppens
42f4556fa3 Adding documentation to ORG file. 2023-02-13 17:49:18 +01:00
Francois Coppens
3482c832ac Adding documentation to ORG file. 2023-02-13 17:48:31 +01:00
Francois Coppens
707fa17e09 Adding documentation to ORG file. 2023-02-13 17:44:11 +01:00
Francois Coppens
c0d4f766b1 Reorganising ORG file. 2023-02-13 15:08:37 +01:00
Francois Coppens
6ad4aabdfa Still working 2023-02-10 17:16:08 +01:00
Francois Coppens
cc17b79316 Still working 2023-02-10 16:45:22 +01:00
Francois Coppens
06127f24cb added return value to fortran interface. 2023-02-02 17:34:33 +01:00
Francois Coppens
8a89003bf2 Commented call to _doc kernel. 2023-02-02 17:23:14 +01:00
Francois Coppens
d3aebe52ff Started adding the pedagogical kernels for the HAVE_DOC builds. 2023-02-02 17:04:34 +01:00
Francois Coppens
2e45927e04 Added AVX2 detection to autoconfig script.
Fixed minor SIMD bug in tests.
2023-01-30 17:35:11 +01:00
Francois Coppens
31ea30cdc3 Added Slagel Splitting kernel template generator. 2023-01-27 19:33:27 +01:00
Francois Coppens
6c0430a509 Added Woodbury 3x3 kernel template generator. 2023-01-27 17:41:32 +01:00
Francois Coppens
549413abca Pulled out kernel template range so it can be set at the top,
instead of at 8 different places throughout the code.
2023-01-27 15:24:52 +01:00
Francois Coppens
c58cf3c7f6 Added Woodbury 2x2 kernel template generator. 2023-01-27 14:31:25 +01:00
Francois Coppens
2d02b8cd63 Trivial rename 2023-01-27 14:31:25 +01:00
Francois Coppens
5c0024f3f2 Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equals QMCKL_FAILURE 2023-01-27 11:13:57 +01:00
aecf0215fb Uninitialized value 2023-01-26 18:45:09 +01:00
6da1b73442 Cleaning 2023-01-26 18:42:34 +01:00
858ea62a0a Shadowing variables 2023-01-26 18:19:24 +01:00
93083fbdfe Fixed shadowed variables 2023-01-26 17:55:06 +01:00
8a0a7585f9 Fixed memory leak in een_rescaled_e_ij 2023-01-26 17:49:24 +01:00
ebed18a205 Reduce scope of fname and message 2023-01-26 17:46:39 +01:00
ffa7355299 make cutoff const in AO 2023-01-26 17:45:58 +01:00
François
4a9cecff61 Removed unnecessary __restrict keywords from public exposed functoin headers. 2023-01-26 11:50:58 +01:00
Francois Coppens
70241915aa Throw away some return values that cause 'variable not used' warnings. 2023-01-25 19:16:46 +01:00
Francois Coppens
c54521a1f8 - Added test data for SIMD_LENGTH values 1, 2, 4, 8.
- Added macros that automatically select the correct test data for a
  given value of SIMD_LENGTH.

- Updated the kernel test code to deal correcly with zero padded
  matrices.

- Fixed kernels that genereated false negatives due to bugs in the
  kernels that surfaced only after feeding them padded matrices.
2023-01-25 18:55:26 +01:00
Francois Coppens
9c608166ec Added compiler dependent macros that define vectorization pragmas. 2023-01-20 14:50:03 +01:00
Francois Coppens
fcf0907b82 Added kernel template generator with padding based on SIMD_LENGTH.
Tested with 21x21 square matrices with SIMD_LENGTH = 4.
2023-01-20 14:50:03 +01:00
Francois Coppens
792e430f66 Return statement in wrong scope. 2022-12-16 12:04:42 +01:00
Francois Coppens
0415b68513 Added QMCkl NULL-context checking in template. 2022-12-16 11:43:52 +01:00
Francois Coppens
1af5ddc76c Added partial Python C-template generation for the qmckl_sherman_morrison kernel. 2022-12-15 16:14:57 +01:00
cb96b1122f Merge remote-tracking branch 'origin/qmckl_extra' 2022-11-24 16:18:01 +01:00
ca22f0c277 Maintainer mode file 2022-11-24 16:17:47 +01:00
Otto Kohulak
84217bd3c1 Add qmckl_extra pointer 2022-11-24 15:21:32 +01:00
20da9cc7d8 Better Error handling in point 2022-11-18 14:08:16 +01:00
0f1cf7d147 Fixed wrong dimensions 2022-11-18 13:30:54 +01:00
1b93955506 Fixed unused variable ‘rc’ 2022-11-18 09:28:13 +01:00
6fb14c9a3a Fixed Jastrow with asymptotic values 2022-11-17 19:20:12 +01:00
da2d8f6250 1-body jastrow dimensioned by nucl type 2022-11-17 16:54:49 +01:00
5a6d064ce0 Added asymp_a 2022-11-17 15:45:22 +01:00
ca15c2866d Added rescaling MO coefs 2022-11-17 14:50:29 +01:00
a19b1804ad Fix CI 2022-11-16 22:16:14 +01:00
fab7df908b Cleaning Jastrow 2022-11-16 17:54:59 +01:00
841e756420 Renaming *ord_v* in Jastrow 2022-11-16 11:58:44 +01:00
e66950bbea Fixed Fortran interface of Jastrow (2) 2022-11-14 15:06:58 +01:00
a3a649898f Fixed Fortran interface of Jastrow 2022-11-14 15:01:56 +01:00
d69e4ca2a5 Introduce Fortran interface for Jastrow 2022-11-14 14:57:16 +01:00
50e6037f93 removed intrinsics header 2022-10-20 14:41:22 +02:00
99fb6269a5 Openmp in AOs if more than 16 points to compute 2022-10-13 11:53:49 +02:00
3e2ea5f2ca Inline powers in AOs 2022-10-13 11:48:40 +02:00
485571f771 Added restrict in AOs sparse 2022-10-13 11:31:44 +02:00
1b02b49f51 Sparse AO contraction coefficients 2022-10-11 17:46:30 +02:00
be376d70d0 Fix CI 2022-10-11 09:55:07 +02:00
4dd397f630 Test 5 in AO 2022-10-11 09:49:42 +02:00
v1j4y
b1103a1ae5 Fixed tests. 2022-10-09 11:32:07 +02:00