AbdAmmar
|
127837d92b
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-16 20:02:49 +02:00 |
|
Abdallah Ammar
|
16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
|
eea6758d26
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-16 19:27:22 +02:00 |
|
Abdallah Ammar
|
8a88bbb09d
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-16 03:43:32 +02:00 |
|
Abdallah Ammar
|
cc93d54f98
|
extract in better format
|
2023-04-16 03:43:28 +02:00 |
|
AbdAmmar
|
891248a0df
|
Merge pull request #10 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
|
2023-04-15 01:07:43 +02:00 |
|
AbdAmmar
|
fb99d995e1
|
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-15 01:07:29 +02:00 |
|
Abdallah Ammar
|
e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
|
|
9c2fee6e1c
|
Improve extract_data
|
2023-04-14 12:39:17 +02:00 |
|
Emmanuel Giner
|
8a43a2ab27
|
Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
|
2023-04-14 11:16:08 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
|
2023-04-14 10:56:07 +02:00 |
|
Abdallah Ammar
|
ef34717378
|
removed s2 penality
|
2023-04-14 02:12:53 +02:00 |
|
|
|
86ad99a753
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:41:04 +02:00 |
|
|
|
d23227eb7e
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-04-13 19:36:45 +02:00 |
|
|
|
4c0de615fb
|
Fix qp_extract_cipsi_data.py
|
2023-04-13 19:36:39 +02:00 |
|
Abdallah Ammar
|
948f839952
|
print correctly after diag
|
2023-04-13 13:22:04 +02:00 |
|
Abdallah Ammar
|
b1df3d6d03
|
save l/r coef after diag
|
2023-04-13 13:03:10 +02:00 |
|
AbdAmmar
|
31178523fc
|
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 23:13:21 +02:00 |
|
Emmanuel Giner
|
da4d4a1164
|
Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 22:58:35 +02:00 |
|
eginer
|
79a7782681
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 22:44:28 +02:00 |
|
eginer
|
e3aadcf06c
|
last update on davidson S2
|
2023-04-12 22:44:14 +02:00 |
|
Emmanuel Giner
|
195479047a
|
Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:57:40 +02:00 |
|
AbdAmmar
|
ecfcc42320
|
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-04-12 21:36:10 +02:00 |
|
Emmanuel Giner
|
3f91ed0bc7
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-12 18:50:37 +02:00 |
|
eginer
|
378079e560
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-04-12 18:44:00 +02:00 |
|
eginer
|
5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
6be57e3c01
|
fixed bug in S2 for TC davidson
|
2023-04-12 17:10:06 +02:00 |
|
|
|
06be65745f
|
Merge pull request #269 from QuantumPackage/dev-stable
Dev stable
|
2023-04-11 12:59:43 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
|
2023-04-11 11:24:04 +02:00 |
|
AbdAmmar
|
1d4df02362
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
|
2023-04-10 20:49:12 +02:00 |
|
AbdAmmar
|
16955745f4
|
fixed conflict after TC S^2 merge
|
2023-04-10 20:41:16 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
|
2023-04-10 19:37:54 +02:00 |
|
eginer
|
fbe8c4b60f
|
working on S2 for TC: davidson with S2 penalty seems to work
|
2023-04-10 17:53:09 +02:00 |
|
eginer
|
042159a134
|
added h_p in davidson diagonalization hS2
|
2023-04-10 16:50:55 +02:00 |
|
AbdAmmar
|
d67861342a
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-10 16:17:45 +02:00 |
|
AbdAmmar
|
709741668e
|
bug fixed in print tc integrals
|
2023-04-10 16:17:40 +02:00 |
|
eginer
|
f4bcf66b9b
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-10 16:13:04 +02:00 |
|
eginer
|
04715abc64
|
beginning to work on s2 for TC
|
2023-04-10 16:12:32 +02:00 |
|
Abdallah Ammar
|
2e8ced0eef
|
overlap with dgemm
|
2023-04-10 16:11:52 +02:00 |
|
|
|
dee12a7907
|
Fix call abort
|
2023-04-07 08:03:31 +02:00 |
|
AbdAmmar
|
5aed62450e
|
print tc energy: OK
|
2023-04-05 15:59:38 +02:00 |
|
AbdAmmar
|
ad893e4df4
|
TC-orthog problem: ok
|
2023-04-03 14:55:02 +02:00 |
|
eginer
|
450a80e307
|
fixed stupid problem in pt_charges
|
2023-04-03 14:32:25 +02:00 |
|
AbdAmmar
|
8e031bfb46
|
tc provide problem solved
|
2023-04-01 22:06:32 +02:00 |
|
eginer
|
504d46f693
|
added print_mos
|
2023-04-01 18:41:47 +02:00 |
|
AbdAmmar
|
6dbacb71b0
|
Merge branch 'QuantumPackage-dev-stable-tc-scf' into dev-stable-tc-scf
|
2023-04-01 13:28:09 +02:00 |
|
AbdAmmar
|
26da365110
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
|
2023-04-01 13:26:54 +02:00 |
|
AbdAmmar
|
0b431b5192
|
added NEED for dav
|
2023-04-01 13:24:48 +02:00 |
|
AbdAmmar
|
5f174ef833
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-03-31 10:32:13 +02:00 |
|
AbdAmmar
|
e076975f90
|
few modif in save tc-wf for qmcchem
|
2023-03-31 10:32:02 +02:00 |
|
