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 |
|
|
|
099c4385d1
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-11-10 19:09:08 +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 |
|
|
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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 |
|
AbdAmmar
|
d70fb23c9a
|
Merge pull request #2 from QuantumPackage/good-dev-tc
Good dev tc
|
2022-11-03 19:09:47 +01:00 |
|
eginer
|
10b602c503
|
three body terms in TCSCF work for energy gradients but not for the print of energy
continuous-integration/drone/push Build is failing
|
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 |
|
AbdAmmar
|
348f37b7b8
|
Merge branch 'QuantumPackage-good-dev-tc' into good-dev-tc
|
2022-11-03 16:23:51 +01:00 |
|
AbdAmmar
|
b1a34e2ed7
|
fixed conflicts
|
2022-11-03 16:23:32 +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
continuous-integration/drone/push Build is failing
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 |
|
v1j4y
|
3e44e79be5
|
Deactive qr also in CFG utils function.
|
2022-11-03 15:38:05 +01:00 |
|
v1j4y
|
90f78a9b78
|
Remove QR for CSFs because it does not work.
|
2022-11-03 15:36:07 +01:00 |
|
v1j4y
|
347f716294
|
Working on fixing n_int.
|
2022-11-03 15:29:57 +01:00 |
|
|
|
9ed77a0f9b
|
Merge pull request #218 from Ydrnan/qp2_add
2 by 2 diag
|
2022-11-03 15:27:06 +01:00 |
|
|
|
05be0276f0
|
2 by 2 diag
|
2022-11-03 14:30:30 +01:00 |
|
|
|
df6bde9282
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-11-01 17:03:48 +01:00 |
|
|
|
a1bf11620d
|
Merge pull request #187 from v1j4y/csf_verified
continuous-integration/drone/push Build is failing
CSF-CIPSI with native Sigma-Vector in CFG basis
|
2022-11-01 17:03:15 +01:00 |
|
|
|
7ac20eb88c
|
Merge branch 'master' into dev
|
2022-11-01 14:26:41 +01:00 |
|
|
|
d387ee549a
|
Fix compilation with gfortran
continuous-integration/drone/push Build is failing
|
2022-11-01 10:21:36 +01:00 |
|
AbdAmmar
|
8bed36e93e
|
merged version: ok
|
2022-10-31 19:14:27 +01:00 |
|
eginer
|
0bea180fc6
|
removed the angle minimization after the diagonalization of tc mat
continuous-integration/drone/push Build is failing
|
2022-10-30 12:20:30 +01:00 |
|
eginer
|
e0650db8b1
|
tc natorb are ok with good thresholds and all
|
2022-10-30 11:32:22 +01:00 |
|
eginer
|
1e2f8ab44f
|
adapted the tc_natorb with block diagonalization
continuous-integration/drone/push Build is failing
|
2022-10-29 20:07:33 +02:00 |
|
eginer
|
c7dd091b63
|
split tc_prop.irp.f into tc_natorb.irp.f
|
2022-10-29 18:53:25 +02:00 |
|
eginer
|
39d770686f
|
moved the block diagonalization in utils/block_diag_degen.irp.f
|
2022-10-29 18:42:46 +02:00 |
|
eginer
|
861f0f9461
|
added a diagonalization by block, doing some cleaning
|
2022-10-29 18:39:30 +02:00 |
|
eginer
|
315f2582f6
|
minor modifs
continuous-integration/drone/push Build is failing
|
2022-10-28 15:48:14 +02:00 |
|
eginer
|
0b7fe4e184
|
mino rmodifs
|
2022-10-28 14:30:30 +02:00 |
|
