|
|
73a1603138
|
Debugging CI
|
2024-12-13 15:18:45 +01:00 |
|
|
|
29877ee1e5
|
Debugging CI
|
2024-12-13 15:09:34 +01:00 |
|
|
|
5ae5e187c4
|
Minor changes
|
2024-12-13 14:41:51 +01:00 |
|
|
|
53c7bc7e9a
|
Fixed een_gl
|
2024-12-13 14:36:51 +01:00 |
|
|
|
85e1261916
|
pragmas
|
2024-12-13 03:10:10 +01:00 |
|
|
|
71de52c39f
|
Introduced many tests in Jastrow
|
2024-12-13 03:00:01 +01:00 |
|
|
|
edf40dc6ff
|
Introduced many tests
|
2024-12-13 01:13:54 +01:00 |
|
|
|
d76fb10f61
|
Cleaning Jastrow functions
|
2024-12-12 18:10:00 +01:00 |
|
|
|
a10f724573
|
Added test for factor_en_gl
|
2024-12-12 17:27:10 +01:00 |
|
|
|
8acdd4ed7a
|
Test for ee_distance_rescaled_gl
|
2024-12-12 17:06:15 +01:00 |
|
|
|
f6cd30679a
|
Fix test file too large
|
2024-12-09 15:45:33 +01:00 |
|
|
|
a5d7354a0f
|
Fix python requirements
|
2024-11-04 17:13:55 +01:00 |
|
|
|
77658be6b1
|
Fix CI
|
2024-11-04 17:10:26 +01:00 |
|
|
|
2306b4baf2
|
Fix CI
|
2024-11-04 17:06:11 +01:00 |
|
|
|
1b8a5ade87
|
Fix GitHub actions
|
2024-11-04 16:49:09 +01:00 |
|
|
|
2820978da6
|
Fixed bug in Jastrow
|
2024-11-04 16:44:28 +01:00 |
|
|
|
4638b40724
|
Fix cusp
|
2024-07-11 13:53:10 +02:00 |
|
|
|
96eea27713
|
Fixed bug in cusp
|
2024-07-11 10:54:21 +02:00 |
|
|
|
9553059bbe
|
Fix wrong gradient at nodes of AOs
|
2024-05-08 13:56:32 +02:00 |
|
|
|
8c5ec872ed
|
CHange version
|
2024-04-10 16:38:10 +02:00 |
|
|
|
5ee297a1c9
|
Removed scorecards
|
2024-03-29 09:27:40 +01:00 |
|
|
|
5040ce1087
|
Removed redundant iso_c_binding
|
2024-02-26 09:23:23 +01:00 |
|
|
|
fd9ce7ed5e
|
Deactivated hpc versions woodburry
|
2024-02-24 01:18:06 +02:00 |
|
|
|
574cde88e5
|
Removed redundant iso_c_binding
|
2024-02-24 00:58:11 +02:00 |
|
|
|
e0abd84059
|
Fix Cray fortran errors
|
2024-02-23 16:37:31 +01:00 |
|
|
|
b2395ece87
|
Ordering problem in Fortran interface fixed
|
2024-02-23 16:15:56 +01:00 |
|
|
|
f745899f3a
|
Replaced iso_c_binding by qmckl_constants
|
2024-02-23 12:06:13 +01:00 |
|
|
|
83dea2b773
|
Fix warnings with Cray ftn
|
2024-02-23 11:56:28 +01:00 |
|
|
|
21f40b3a13
|
Fixed gradient of Jastrow in HPC version
|
2024-02-21 16:33:49 +01:00 |
|
|
|
e07b8bfa55
|
Avoid memset in Jastrow
|
2024-02-20 23:59:28 +01:00 |
|
|
|
41615ba14b
|
Avoid memset in Jastrow
|
2024-02-20 23:38:34 +01:00 |
|
|
|
2f0ca9f674
|
Improved Jastrow
|
2024-02-14 11:26:10 +01:00 |
|
|
|
be2a7199c2
|
simd
|
2024-02-14 11:11:50 +01:00 |
|
|
|
2228ab23c5
|
Vectorization
|
2024-02-14 10:59:31 +01:00 |
|
|
|
48b80f68f1
|
HPC implementation in Jastrow
|
2024-02-14 09:31:06 +01:00 |
|
|
|
24e3f8dd11
|
OpenMP in Fortran function
|
2024-02-13 17:21:53 +01:00 |
|
|
|
949cfb6f82
|
Accelerated Jastrow (OpenMP)
|
2024-02-13 17:07:59 +01:00 |
|
|
|
6ce1d2cbb9
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2024-02-07 17:06:32 +01:00 |
|
|
|
6caf3521a4
|
commented loops
|
2024-02-07 17:06:27 +01:00 |
|
|
|
c6ea9c13a4
|
Removed ivdep
|
2024-02-07 17:04:18 +01:00 |
|
|
|
e20be734cc
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2024-02-07 14:58:05 +01:00 |
|
|
|
023c9cda85
|
Moved ivdep
|
2024-02-07 14:57:24 +01:00 |
|
|
|
f08ed5da6d
|
Fixing memset
|
2024-02-06 22:39:52 +01:00 |
|
|
|
3a73e5722b
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2024-02-06 22:27:27 +01:00 |
|
|
|
a0e1843963
|
Fix memset
|
2024-02-06 22:27:17 +01:00 |
|
|
|
5060bde30f
|
Moved ivdep after omp simd
|
2024-01-30 23:46:06 +01:00 |
|
|
|
dd3db966b0
|
Replace += by = ... + for better FMA
|
2024-01-30 11:31:07 +01:00 |
|
|
|
ffbeb97df4
|
Improve BLAS detection for ARM
|
2024-01-30 11:24:17 +01:00 |
|
|
|
43ebd409a8
|
Improved vectorization of mo_value
|
2024-01-29 11:59:39 +01:00 |
|
|
|
098b6deec3
|
Merge branch 'master' of github.com:TREX-CoE/qmckl
|
2024-01-11 14:33:48 +01:00 |
|
