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1306 Commits

Author SHA1 Message Date
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
Anthony Scemama 0834c77946
Merge pull request #107 from fmgjcoppens/generate_private 
Generate private C-header / Fortran interface
 2023-02-23 18:40:14 +01:00
Francois Coppens 7c57fe2b6f Added fucntion that generates private fortran interfaces to C functions. 2023-02-23 17:30:12 +01:00
Francois Coppens 216fcebf70 Added fucntion that generates private c headers. 2023-02-23 16:17:39 +01:00
Francois Coppens 60a2d2c986 Fixes tab-key not working to open/close Org-mode sections in Emacs Evil mode. 
Fix works on Linux and macOS.
 2023-02-23 15:03:33 +01:00
Anthony Scemama 1a0ea315ad
Merge pull request #102 from fmgjcoppens/master 
Fixed minor SIMD bug in tests.
 2023-02-16 16:16:43 +01:00
Francois Coppens b0f05b7c25 Commented out unused testdata. 2023-02-16 15:58:57 +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
Anthony Scemama 6a637c394e
Merge pull request #103 from haampie/patch-1 
bash -> sh
 2023-02-14 13:46:31 +01:00
Anthony Scemama 4c27eb0078
Merge pull request #104 from haampie/patch-2 
Use encoding in open
 2023-02-14 13:33:39 +01:00
Harmen Stoppels 13f208165c
Use encoding in open 
Python's open is locale dependent, LC_ALL=C may open it in ascii mode and fail
 2023-02-14 11:18:51 +01:00
Harmen Stoppels eb8d8bf34e
bash -> sh 2023-02-14 11:04:04 +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
Anthony Scemama 9a779f2a94 Avoid SIMD length=127 2023-01-30 16:25:02 +01:00
Anthony Scemama 30c3e48d91
Merge pull request #101 from fmgjcoppens/master 
Woodbury 2x2, 3x3 & Slagel Splitting kernel template generator
 2023-01-30 08:56:53 +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
Anthony Scemama 345cf8525b
Merge pull request #100 from fmgjcoppens/master 
Return QMCKL_FAILURE if return code from qmckl_slagel_splitting equal…
 2023-01-27 13:16:24 +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
Anthony Scemama 728a81f96b
Merge pull request #99 from fmgjcoppens/master 
Various SIMD_LENGTH related issues.
 2023-01-26 14:07:29 +01:00
François 4a9cecff61 Removed unnecessary __restrict keywords from public exposed functoin headers. 2023-01-26 11:50:58 +01:00