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
0834c77946
Merge pull request #107 from fmgjcoppens/generate_private
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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
1a0ea315ad
Merge pull request #102 from fmgjcoppens/master
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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
6a637c394e
Merge pull request #103 from haampie/patch-1
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bash -> sh
2023-02-14 13:46:31 +01:00
4c27eb0078
Merge pull request #104 from haampie/patch-2
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Use encoding in open
2023-02-14 13:33:39 +01:00
Harmen Stoppels
13f208165c
Use encoding in open
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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
9a779f2a94
Avoid SIMD length=127
2023-01-30 16:25:02 +01:00
30c3e48d91
Merge pull request #101 from fmgjcoppens/master
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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
345cf8525b
Merge pull request #100 from fmgjcoppens/master
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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
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
