|
|
0d2327cae3
|
Accelerated 1-body Jastrow
|
2023-09-21 12:37:57 +02:00 |
|
|
|
46785ddb7e
|
Fixing IVDEP CI
|
2023-09-15 10:23:29 +02:00 |
|
|
|
6939891ac3
|
Bug in J_gl
|
2023-09-14 17:41:45 +02:00 |
|
|
|
42222f73a5
|
Merge olympe2:qmckl
|
2023-09-14 11:01:13 +02:00 |
|
|
|
6919e16f9a
|
Update version to 0.5.2
|
2023-09-14 11:01:08 +02:00 |
|
|
|
561373fe4f
|
Improved configure for nvc
|
2023-09-14 11:00:24 +02:00 |
|
|
|
c66188e641
|
Cleaning in SM
|
2023-09-14 09:56:28 +02:00 |
|
|
|
932263d22f
|
Cleaning in SM
|
2023-09-14 09:54:50 +02:00 |
|
|
|
10ee050050
|
Removed IVPDEP from SM
|
2023-09-14 09:53:17 +02:00 |
|
|
|
2291103a9b
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
Conflicts:
org/qmckl_sherman_morrison_woodbury.org
|
2023-09-14 09:43:59 +02:00 |
|
|
|
fd2addb370
|
Added IVDEP and ALIGNED in configure.ac
|
2023-09-14 09:41:15 +02:00 |
|
|
|
d77dc26e52
|
Fix bugs for Python and Jastrow
|
2023-09-13 16:22:23 +02:00 |
|
|
|
3db1765cdb
|
Reduced OMP stack size
|
2023-09-13 13:23:16 +02:00 |
|
|
|
5303bf88b3
|
Fixed bug in Jastrow gradient and Laplacian
|
2023-09-12 17:50:13 +02:00 |
|
|
|
4133a6ba0e
|
Fixed bug in 3-body Jastrow. Tested in CHAMP->correct
|
2023-09-12 16:41:26 +02:00 |
|
|
|
fc7d8b2af5
|
Testing CI
|
2023-09-12 11:28:14 +02:00 |
|
|
|
1b5ce50b78
|
Testing CI
|
2023-09-12 11:25:53 +02:00 |
|
|
|
a5139dd66d
|
Update ax_openmp.m4
|
2023-09-12 11:22:27 +02:00 |
|
|
|
85e7592a6a
|
Workflows
|
2023-09-12 11:12:55 +02:00 |
|
|
|
cbc8b9bd58
|
Fixes in Fortran interface
|
2023-09-11 17:05:41 +02:00 |
|
|
|
c176cd86c3
|
Update version in python
|
2023-08-31 18:13:37 +02:00 |
|
|
|
ecc19af2ba
|
Remove GPU from configure
|
2023-08-31 17:31:27 +02:00 |
|
|
|
a14d8abd52
|
Example in C
|
2023-08-31 12:05:37 +02:00 |
|
|
|
5d1373a2fb
|
Version 0.4.1
|
2023-08-29 11:26:16 +02:00 |
|
|
|
bbf596bb4c
|
Fix AO bug in HPC
|
2023-08-24 10:14:37 +02:00 |
|
|
|
803f914fb3
|
Initialize ao_vgl to zero
|
2023-08-24 09:59:57 +02:00 |
|
|
|
1f3a08fa30
|
Avoid FPE in Jastrow GL
|
2023-08-23 14:32:33 +02:00 |
|
|
|
2a38543ba0
|
Avoid FPE in Jastrow
|
2023-08-23 13:58:51 +02:00 |
|
|
|
71d271572e
|
Check values of type_nucl in Jastrow
|
2023-08-23 13:40:32 +02:00 |
|
|
|
5b64b44b1f
|
Merge pull request #111 from fmgjcoppens/wb3x3
Wb3x3
|
2023-07-13 09:44:50 +02:00 |
|
|
|
38a7c3ba6f
|
Merge pull request #109 from fmgjcoppens/wb2x2_doc
Wb2x2 doc kernel
|
2023-07-13 09:44:31 +02:00 |
|
Francois Coppens
|
44323468e6
|
Added woodbury 3x3 HPC and DOC kernels back. They pass the tests.
|
2023-07-12 15:48:43 +02:00 |
|
Francois Coppens
|
81be8263a0
|
Fixed mismached array size in splitting doc kernel. Test passes now.
|
2023-07-12 15:48:05 +02:00 |
|
Francois Coppens
|
5f888abe5b
|
Added missing headers and interfaces.
|
2023-07-12 15:48:04 +02:00 |
|
Francois Coppens
|
17398059d5
|
Woodbury 2x2 doc kernel passed test.
|
2023-07-12 15:48:04 +02:00 |
|
Francois Coppens
|
bb8377edc8
|
Made documentation vectors, matrices, conversion functions square for easier code comprehenisibility.
|
2023-07-12 15:48:04 +02:00 |
|
Francois Coppens
|
41745409a0
|
Doc kernel.
|
2023-07-12 15:48:04 +02:00 |
|
Francois Coppens
|
883416d84c
|
Added WB2 kernel back.
|
2023-07-12 15:48:04 +02:00 |
|
|
|
db13db8afa
|
Enable FPE tracking
|
2023-06-29 15:56:11 +02:00 |
|
|
|
5228c287ad
|
Fix #110
|
2023-06-21 14:42:40 +02:00 |
|
|
|
9211bf576f
|
Fix typo
|
2023-06-14 11:45:39 +02:00 |
|
|
|
53df240ca3
|
Fix typo
|
2023-06-14 11:44:00 +02:00 |
|
|
|
15e3c7a4c8
|
Trick to make MKL efficient on AMD
|
2023-06-14 09:11:58 +02:00 |
|
|
|
cf14f1c32b
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2023-05-26 09:51:52 +02:00 |
|
|
|
dee0054c34
|
More compact error checking in Jastrow
|
2023-05-26 09:51:15 +02:00 |
|
|
|
42d89b6e2f
|
Delete devskim.yml
|
2023-05-25 03:00:33 +02:00 |
|
|
|
e3f99d0030
|
Jastrow ee and en OK in QMC=Chem
|
2023-05-25 01:38:50 +02:00 |
|
|
|
edbe33f40f
|
Updated tests for Jastrow with kappa=0.6
|
2023-05-25 01:12:05 +02:00 |
|
|
|
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 |
|
