|
|
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 |
|
|
|
50e6037f93
|
removed intrinsics header
|
2022-10-20 14:41:22 +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 |
|
|
|
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 |
|
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 |
|
|
|
c83dc804b4
|
Clean VFC probes
|
2022-09-28 16:37:50 +02:00 |
|
Aurelien Delval
|
72274cda4e
|
Conditional ignore for qmckl_probes calls in distance test
|
2022-09-27 14:29:30 +00:00 |
|
Aurelien Delval
|
f10a2fe91e
|
Modify the vfc_ci wrapper and its config
- init and dump have to be called manually
- Few config changes to fix CI
|
2022-09-27 13:37:06 +00:00 |
|
|
|
858bdbf7f4
|
Cleaned qmckl_dgemm integration
|
2022-09-22 16:43:57 +02:00 |
|
vijay
|
eb27207bd9
|
Merge branch 'master' into qmckl_dgemm_integration
|
2022-09-22 09:51:31 +02:00 |
|
|
|
368604633d
|
Moved rescale factors in Jastrow, removed kappa from names
|
2022-09-09 13:55:07 +02:00 |
|
|
|
9f4731ff94
|
Make eN scaling nucleus-specific
|
2022-09-08 14:05:09 +02:00 |
|
|
|
e8c7a69c5a
|
Add qmckl_adjugate_safe proxy function
|
2022-08-22 17:31:15 +02:00 |
|
|
|
0d6a07705c
|
Merge branch 'master' into add-python-api
|
2022-08-22 12:11:07 +02:00 |
|
|
|
e05b589e79
|
Add qmckl_dgemm_safe proxy function
|
2022-08-22 12:05:28 +02:00 |
|
|
|
5fffb52513
|
Fixed Fortran interface for MOs
|
2022-08-18 16:13:51 +02:00 |
|
|
|
5666b52d92
|
Added qmckl_mo_basis_select_mo
|
2022-08-17 13:42:17 +02:00 |
|
|
|
d5289057cd
|
Documentation in MOs
|
2022-08-17 12:56:57 +02:00 |
|
|
|
5512c1b41c
|
Fixed bug in ao_value
|
2022-08-14 16:09:58 +02:00 |
|
vijay
|
cbabbd8490
|
Merge branch 'master' into qmckl_dgemm_integration
|
2022-08-11 15:45:51 +02:00 |
|
|
|
725e488199
|
Fortran interface for qmckl_last_error
|
2022-08-10 16:19:33 +02:00 |
|
v1j4y
|
9a5178b011
|
Fixed indices caused by typo.
|
2022-08-09 17:09:09 +02:00 |
|
v1j4y
|
e822694a56
|
Protected qmckldgemm stuff with ifdefs.
|
2022-08-09 16:11:40 +02:00 |
|
v1j4y
|
46a26c7028
|
Added modified qmckl_blas including qmckl_dgemm_tiled_avx2 call.
|
2022-08-09 16:01:48 +02:00 |
|
|
|
60ef0dc7a6
|
Redesign walkers
|
2022-08-07 15:28:00 +02:00 |
|
|
|
7ad69a5426
|
Introduced qmckl_last_error
|
2022-08-02 14:12:58 +02:00 |
|
|
|
2aa904bed9
|
auto-generation of providers
|
2022-08-02 14:12:58 +02:00 |
|
|
|
1600041f6c
|
Fix the qmckl_context test to pass in DEBUG mode
|
2022-07-11 10:21:16 +02:00 |
|
|
|
cdd3d91e3a
|
Fix Jastrow test
|
2022-07-11 10:09:34 +02:00 |
|
|
|
b8f0142597
|
Merge branch 'master' into fix-memory-leaks
|
2022-07-11 09:47:24 +02:00 |
|
|
|
062e06693a
|
Fix qmckl_memory test
|
2022-07-11 09:46:13 +02:00 |
|
|
|
e08456bd61
|
Introduced write_provider org functions
|
2022-07-09 13:11:20 +02:00 |
|
|
|
8ee9e9dcca
|
check mask in jastrow
|
2022-07-09 11:34:38 +02:00 |
|
|
|
21a9d6c51e
|
mask in MOs
|
2022-07-09 11:17:52 +02:00 |
|
|
|
daf85efe67
|
Fix some memory leaks in the tests
|
2022-07-08 17:43:11 +02:00 |
|
|
|
6ba83ee33f
|
Avoid duplicate storage of constant parameters in nucleus and electron
|
2022-07-08 09:43:42 +02:00 |
|
|
|
06e6221d33
|
Avoid duplicate storage of constant parameters in AO
|
2022-07-08 09:15:17 +02:00 |
|
|
|
1b846de413
|
Check in malloc
|
2022-07-07 18:25:49 +02:00 |
|
