|
|
f8b7ad5516
|
Restored -mkl=parallel
|
2022-12-01 16:27:47 +01:00 |
|
|
|
3bf3860ee8
|
Added possibility to have FCFLAGS file
|
2022-12-01 11:40:20 +01:00 |
|
|
|
74daac0dfb
|
Fix trexio compilation bug
continuous-integration/drone/push Build is failing
|
2022-11-30 11:41:18 +01:00 |
|
|
|
5aaf9b31ba
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
|
2022-11-30 10:20:10 +01:00 |
|
|
|
bfc090ff16
|
Merge dev
|
2022-11-30 10:18:41 +01:00 |
|
|
|
0a0b266eb7
|
Merge pull request #223 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
Change coupling parameters ROHF
|
2022-11-29 15:28:33 +01:00 |
|
|
|
0b27f42c96
|
Change coupling parameters ROHF
|
2022-11-29 15:24:26 +01:00 |
|
|
|
5576bb6ccd
|
Fixed ProgressBar
|
2022-11-29 12:06:24 +01:00 |
|
|
|
0f1f5a8cdd
|
Merging with master
|
2022-11-29 11:54:12 +01:00 |
|
|
|
7c52335c85
|
Removed EZFIO-created files
continuous-integration/drone/push Build is failing
|
2022-11-23 12:24:54 +01:00 |
|
|
|
d870cb7a87
|
Merge branch 'dev' into good-dev-tc
|
2022-11-23 12:24:18 +01:00 |
|
|
|
9a7f4a4e57
|
Updated gitignore in ocaml
|
2022-11-23 12:23:00 +01:00 |
|
|
|
febf89f301
|
Restored ocaml changes present in dev
|
2022-11-23 12:19:48 +01:00 |
|
|
|
f2f82d3f0a
|
Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
|
2022-11-23 12:14:55 +01:00 |
|
|
|
bec30cc258
|
Fix radix sort
|
2022-11-23 12:14:33 +01:00 |
|
eginer
|
a810457eee
|
Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
continuous-integration/drone/push Build is failing
|
2022-11-21 15:33:29 +01:00 |
|
eginer
|
6ea05c8adc
|
minor modifs for complicated cases in tc_scf
|
2022-11-21 15:33:02 +01:00 |
|
|
|
dddd409008
|
Vectorizing integrals.
continuous-integration/drone/push Build is failing
|
2022-11-21 02:13:43 +01:00 |
|
|
|
80b01d5947
|
Vectorized int2_u2_j1b2
|
2022-11-20 23:18:16 +01:00 |
|
|
|
49cc53e919
|
Fixed OpenMP
|
2022-11-20 23:07:43 +01:00 |
|
|
|
86b4ff44d9
|
Vectorized int2_grad1u2_grad2u2_j1b2
|
2022-11-20 22:50:14 +01:00 |
|
|
|
768e1ac5d8
|
Vectorizing integrals
|
2022-11-20 22:29:58 +01:00 |
|
|
|
76eeade4d5
|
Vectorizing integrals
|
2022-11-20 19:27:23 +01:00 |
|
|
|
c1bdfe7e93
|
Starting to transpose
|
2022-11-20 17:23:07 +01:00 |
|
|
|
23979d9112
|
Added final_grid_points_transp
|
2022-11-20 14:47:42 +01:00 |
|
|
|
b2f79e2581
|
Vectorizing numerical integrals
|
2022-11-20 14:17:41 +01:00 |
|
|
|
e3a91d7823
|
Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
|
2022-11-19 17:08:09 +01:00 |
|
eginer
|
fb87d3f012
|
added the 3body contribution in the energy for TCSCF
continuous-integration/drone/push Build is failing
|
2022-11-19 17:07:21 +01:00 |
|
|
|
50057251a7
|
Fixed type error in localization
|
2022-11-19 16:44:04 +01:00 |
|
|
|
5da97f2fbb
|
Fixed merge
|
2022-11-19 16:16:47 +01:00 |
|
|
|
2798183c6d
|
Removed labels in loc.f
|
2022-11-19 16:16:04 +01:00 |
|
|
|
8245c7b3f7
|
Revert 63a74c8
|
2022-11-19 15:47:04 +01:00 |
|
|
|
1a708bcb81
|
Merge branch 'dev' into good-dev-tc
|
2022-11-19 15:26:05 +01:00 |
|
|
|
780dfec88f
|
Merge commit 'd387ee5' into good-dev-tc
|
2022-11-19 15:05:59 +01:00 |
|
|
|
d134cc8602
|
gitignore
|
2022-11-19 14:57:23 +01:00 |
|
|
|
c1a5029de7
|
Removed files which sould not be in git repo
|
2022-11-19 14:55:37 +01:00 |
|
|
|
63a74c8afa
|
fix old fortran
|
2022-11-19 14:50:54 +01:00 |
|
eginer
|
23c0ccdd67
|
implemented the new version of TC 3e fock operator
continuous-integration/drone/push Build is failing
|
2022-11-18 18:01:15 +01:00 |
|
eginer
|
8bafde48ed
|
fock_a_tot_3e_bi_orth_new work
|
2022-11-18 17:54:33 +01:00 |
|
eginer
|
c91b0b21fb
|
fock_three_bi_ortho_new_new.irp.f is ok
continuous-integration/drone/push Build is failing
|
2022-11-17 19:14:25 +01:00 |
|
eginer
|
20676f37e8
|
it works
|
2022-11-17 18:28:48 +01:00 |
|
eginer
|
5825152f96
|
improving
|
2022-11-17 17:28:03 +01:00 |
|
eginer
|
88050f2091
|
rewritting things
|
2022-11-17 17:13:58 +01:00 |
|
eginer
|
d2c6aff47d
|
first trial works
|
2022-11-17 16:58:08 +01:00 |
|
eginer
|
ba7ab7f8ee
|
beginning to optimize the 3-e potential
|
2022-11-17 16:46:58 +01:00 |
|
|
|
21bbc6911c
|
configure --help in message
continuous-integration/drone/push Build is failing
|
2022-11-11 09:09:51 +01:00 |
|
eginer
|
6c41a9f07d
|
threshold in new jastrow int
|
2022-11-10 17:02:36 +01:00 |
|
|
|
6fc63d7581
|
Merge pull request #220 from Ydrnan/cleaning_loc
continuous-integration/drone/push Build is failing
Localization + trust region
|
2022-11-10 10:04:59 +01:00 |
|
|
|
a119d5943b
|
option to use or not trust region + hessian
|
2022-11-10 09:31:33 +01:00 |
|
|
|
0f6572bde1
|
mat to vec index
|
2022-11-08 15:34:10 +01:00 |
|
