|
|
ea11fd3b15
|
Fixing CI
|
2022-11-18 14:15:13 +01:00 |
|
|
|
20da9cc7d8
|
Better Error handling in point
|
2022-11-18 14:08:16 +01:00 |
|
|
|
0f1cf7d147
|
Fixed wrong dimensions
|
2022-11-18 13:30:54 +01:00 |
|
|
|
1b93955506
|
Fixed unused variable ‘rc’
|
2022-11-18 09:28:13 +01:00 |
|
|
|
6fb14c9a3a
|
Fixed Jastrow with asymptotic values
|
2022-11-17 19:20:12 +01:00 |
|
|
|
da2d8f6250
|
1-body jastrow dimensioned by nucl type
|
2022-11-17 16:54:49 +01:00 |
|
|
|
5a6d064ce0
|
Added asymp_a
|
2022-11-17 15:45:22 +01:00 |
|
|
|
ca15c2866d
|
Added rescaling MO coefs
|
2022-11-17 14:50:29 +01:00 |
|
|
|
68ea4ad588
|
Fixed security in CI
|
2022-11-16 23:09:25 +01:00 |
|
|
|
e7ab147194
|
Fix CI
|
2022-11-16 23:02:53 +01:00 |
|
|
|
79f3298343
|
Create flawfinder.yml
|
2022-11-16 23:02:02 +01:00 |
|
|
|
5a1a8aae10
|
Fix security issues in CI
|
2022-11-16 22:55:50 +01:00 |
|
|
|
13d1661428
|
Token permissions in CI
|
2022-11-16 22:55:50 +01:00 |
|
|
|
aa42d62ac0
|
Create devskim.yml
|
2022-11-16 22:55:24 +01:00 |
|
|
|
90d4cbfd20
|
Create scorecards.yml
|
2022-11-16 22:35:56 +01:00 |
|
|
|
dbd5530878
|
Fix GH workflow
|
2022-11-16 22:24:18 +01:00 |
|
|
|
f180d6fcf4
|
Improve GitHub actions
|
2022-11-16 22:21:25 +01:00 |
|
|
|
a19b1804ad
|
Fix CI
|
2022-11-16 22:16:14 +01:00 |
|
|
|
fab7df908b
|
Cleaning Jastrow
|
2022-11-16 17:54:59 +01:00 |
|
|
|
841e756420
|
Renaming *ord_v* in Jastrow
|
2022-11-16 11:58:44 +01:00 |
|
|
|
e66950bbea
|
Fixed Fortran interface of Jastrow (2)
|
2022-11-14 15:06:58 +01:00 |
|
|
|
a3a649898f
|
Fixed Fortran interface of Jastrow
|
2022-11-14 15:01:56 +01:00 |
|
|
|
d69e4ca2a5
|
Introduce Fortran interface for Jastrow
|
2022-11-14 14:57:16 +01:00 |
|
|
|
3a3b03b2ce
|
Cleaning configure
|
2022-10-20 15:44:11 +02:00 |
|
|
|
50e6037f93
|
removed intrinsics header
|
2022-10-20 14:41:22 +02:00 |
|
|
|
245220211b
|
configure --without-python
|
2022-10-13 15:49:45 +02:00 |
|
|
|
3cef6da499
|
Update README
|
2022-10-13 14:13:18 +02:00 |
|
|
|
99fb6269a5
|
Openmp in AOs if more than 16 points to compute
|
2022-10-13 11:53:49 +02:00 |
|
|
|
3e2ea5f2ca
|
Inline powers in AOs
|
2022-10-13 11:48:40 +02:00 |
|
|
|
485571f771
|
Added restrict in AOs sparse
|
2022-10-13 11:31:44 +02:00 |
|
|
|
1c5713f2f6
|
Add options for PGCC and PGF90 compilers
|
2022-10-13 10:30:56 +02:00 |
|
|
|
d6ddfda80a
|
Added dependency to config.h in makefiles
|
2022-10-11 17:56:28 +02:00 |
|
|
|
1b02b49f51
|
Sparse AO contraction coefficients
|
2022-10-11 17:46:30 +02:00 |
|
|
|
be376d70d0
|
Fix CI
|
2022-10-11 09:55:07 +02:00 |
|
|
|
4dd397f630
|
Test 5 in AO
|
2022-10-11 09:49:42 +02:00 |
|
|
|
f15463b7aa
|
Merge pull request #90 from v1j4y/qmckl_python
Qmckl python
|
2022-10-11 09:39:47 +02:00 |
|
v1j4y
|
b1103a1ae5
|
Fixed tests.
|
2022-10-09 11:32:07 +02:00 |
|
v1j4y
|
b925cac7e2
|
Added provide local energy.
|
2022-10-09 00:04:15 +02:00 |
|
v1j4y
|
77d399f460
|
Fixed error message.
|
2022-10-09 00:04:03 +02:00 |
|
v1j4y
|
86a92f2494
|
Added size_max for set determinant.
|
2022-10-09 00:03:45 +02:00 |
|
|
|
0035feb989
|
Moved fortran source in include
|
2022-10-07 14:33:27 +02:00 |
|
|
|
fe0ad737d8
|
Make --with-openmp default
|
2022-10-07 09:36:06 +02:00 |
|
|
|
0def40720d
|
Fixed --enable-hpc
|
2022-10-06 22:39:35 +02:00 |
|
|
|
5a0038e96f
|
Trying to fix pkgconfig
|
2022-10-06 10:26:49 +02:00 |
|
|
|
c66be3602a
|
debug flags
|
2022-10-06 10:22:59 +02:00 |
|
|
|
de6b2d27f3
|
Fix bug in configure
|
2022-09-28 18:00:16 +02:00 |
|
|
|
5c62bc1c71
|
Added --disable-doc to configure
|
2022-09-28 17:52:33 +02:00 |
|
|
|
c83dc804b4
|
Clean VFC probes
|
2022-09-28 16:37:50 +02:00 |
|
|
|
3f8ee854c4
|
Simplified VFC probes in Fortran
|
2022-09-28 11:35:15 +02:00 |
|
|
|
f2875ed133
|
Merge pull request #89 from PurplePachyderm/TREX-CoE-master
Change vfc_ci wrapper library and config
|
2022-09-28 09:36:26 +02:00 |
|
