TREX/qmckl
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1,270 Commits 16 Branches 9 Tags 96 MiB
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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
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
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