|
|
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
|
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
|
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
|
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
|
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
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 |
|
|
|
ebd0cf1d9a
|
vec_to_mat_index
|
2022-11-08 11:59:02 +01:00 |
|
|
|
14841c5a6f
|
remove debug
|
2022-11-08 10:20:59 +01:00 |
|
|
|
d827a909c4
|
pi.h
|
2022-11-08 10:15:47 +01:00 |
|
eginer
|
e2fe9169c1
|
diagonalization before starting tc cisd(SC)2
|
2022-11-08 00:25:41 +01:00 |
|
eginer
|
71104f081e
|
cisd(SC)2 with davidson
|
2022-11-08 00:18:48 +01:00 |
|
eginer
|
cfcb02745b
|
Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
|
2022-11-07 22:21:33 +01:00 |
|
eginer
|
8e921bec66
|
working on sc2
|
2022-11-07 22:21:18 +01:00 |
|
|
|
2aca8aa166
|
ezfio.cfg
|
2022-11-07 18:39:54 +01:00 |
|
|
|
cada90b675
|
update doc 2
|
2022-11-06 00:40:11 +01:00 |
|
|
|
65202688cc
|
update doc 1
|
2022-11-06 00:39:32 +01:00 |
|
|
|
ea73b5de7d
|
update doc loc
|
2022-11-05 16:47:00 +01:00 |
|
|
|
700041dfc3
|
Doc
|
2022-11-05 16:17:46 +01:00 |
|
|
|
f77d52cbd4
|
mo_localization file.irp.f
|
2022-11-05 16:08:36 +01:00 |
|
|
|
833999dfbb
|
init commit mo_localization
|
2022-11-05 16:06:39 +01:00 |
|
|
|
25c868f7dc
|
remove trash
|
2022-11-05 13:48:50 +01:00 |
|
|
|
d985189ad6
|
file.irp.f
|
2022-11-05 13:48:17 +01:00 |
|
|
|
c656d68621
|
init commit trust region
|
2022-11-05 13:46:50 +01:00 |
|
eginer
|
10b602c503
|
three body terms in TCSCF work for energy gradients but not for the print of energy
|
2022-11-03 18:53:44 +01:00 |
|
eginer
|
67c08c4089
|
naive version of three e fock matrix works for closed shell
|
2022-11-03 18:14:08 +01:00 |
|
eginer
|
392b5436c2
|
foct_tc_mo_tot is OK
|
2022-11-03 16:15:39 +01:00 |
|
|
|
f82e9d358f
|
Merge pull request #219 from v1j4y/fix_csf_merge
Fix csf merge
|
2022-11-03 15:51:13 +01:00 |
|
v1j4y
|
a1f1b513ed
|
Remove debug printing and fix compilation issue.
|
2022-11-03 15:40:05 +01:00 |
|
