TREX/qmckl
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Code Issues Projects Releases Wiki Activity
1,170 Commits 16 Branches 9 Tags 89 MiB
c0131d5da4
Commit Graph

667 Commits

Author SHA1 Message Date
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
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
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
Anthony Scemama
aecf0215fb Uninitialized value 2023-01-26 18:45:09 +01:00
Anthony Scemama
6da1b73442 Cleaning 2023-01-26 18:42:34 +01:00
Anthony Scemama
858ea62a0a Shadowing variables 2023-01-26 18:19:24 +01:00
Anthony Scemama
93083fbdfe Fixed shadowed variables 2023-01-26 17:55:06 +01:00
Anthony Scemama
8a0a7585f9 Fixed memory leak in een_rescaled_e_ij 2023-01-26 17:49:24 +01:00
Anthony Scemama
ebed18a205 Reduce scope of fname and message 2023-01-26 17:46:39 +01:00
Anthony Scemama
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