|
|
ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
|
eginer
|
d3b76e5957
|
changed h_p to h
continuous-integration/drone/push Build is failing
|
2023-04-25 15:54:13 +02:00 |
|
|
|
750ec9ca00
|
Fix f77zmq
continuous-integration/drone/push Build is failing
|
2023-04-19 09:31:36 +02:00 |
|
|
|
44d8672974
|
OMP Critial around format_w_error
continuous-integration/drone/push Build was killed
|
2023-04-17 16:24:07 +02:00 |
|
|
|
9c2fee6e1c
|
Improve extract_data
continuous-integration/drone/push Build was killed
|
2023-04-14 12:39:17 +02:00 |
|
|
|
86ad99a753
|
Fix qp_extract_cipsi_data.py
continuous-integration/drone/push Build is failing
|
2023-04-13 19:41:04 +02:00 |
|
|
|
06be65745f
|
Merge pull request #269 from QuantumPackage/dev-stable
continuous-integration/drone/push Build is failing
Dev stable
|
2023-04-11 12:59:43 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
continuous-integration/drone/push Build is failing
|
2023-04-11 11:24:04 +02:00 |
|
|
|
dee12a7907
|
Fix call abort
continuous-integration/drone/push Build was killed
|
2023-04-07 08:03:31 +02:00 |
|
|
|
a2f229370b
|
Added replace_wf in h_apply
continuous-integration/drone/push Build is failing
|
2023-03-23 15:13:30 +01:00 |
|
|
|
6a5f25f549
|
Merge pull request #267 from QuantumPackage/dev-stable
continuous-integration/drone/push Build was killed
Dev stable
|
2023-03-21 17:53:33 +01:00 |
|
|
|
c19f486670
|
Added qp_extract_cipsi_data.py
continuous-integration/drone/push Build was killed
|
2023-03-21 17:31:53 +01:00 |
|
|
|
d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
|
|
|
08d86379d5
|
Updated release notes
|
2023-03-21 14:51:44 +01:00 |
|
Emmanuel Giner
|
5a47c616c9
|
Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
continuous-integration/drone/push Build was killed
Dev stable tc scf
|
2023-03-17 11:27:08 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
continuous-integration/drone/push Build was killed
|
2023-03-17 11:26:51 +01:00 |
|
eginer
|
edefcef1a3
|
added the get_fci_conv.sh script
continuous-integration/drone/push Build was killed
|
2023-03-16 22:11:26 +01:00 |
|
eginer
|
db0c198788
|
merged with debug-fci-tc
continuous-integration/drone/push Build was killed
|
2023-03-16 14:08:57 +01:00 |
|
eginer
|
22fb8c17e2
|
fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
|
2023-03-16 14:00:21 +01:00 |
|
eginer
|
d1068047e8
|
trying to debug some psi_det_generators stuffs in fci_tc_bi
|
2023-03-15 14:33:10 +01:00 |
|
eginer
|
4e35f9dbf6
|
does not work
|
2023-03-15 11:55:03 +01:00 |
|
eginer
|
a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
continuous-integration/drone/push Build is failing
|
2023-03-14 23:49:38 +01:00 |
|
AbdAmmar
|
bea45d618f
|
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-14 21:27:45 +01:00 |
|
Abdallah Ammar
|
859f8653de
|
tc_scf added var_tc option
|
2023-03-14 21:18:19 +01:00 |
|
Emmanuel Giner
|
b9b57a4f6e
|
Merge pull request #264 from QuantumPackage/dev-stable
continuous-integration/drone/push Build is failing
Dev stable
|
2023-03-14 14:25:11 +01:00 |
|
|
|
bbaae4f8f5
|
Merge pull request #263 from Ydrnan/dev-stable-cc
continuous-integration/drone/push Build is failing
utils_cc, ccsd, ccsd(t) + tests
|
2023-03-13 15:26:00 +01:00 |
|
|
|
fadbddc869
|
add ccsd
|
2023-03-13 14:08:32 +01:00 |
|
|
|
f0d9b37678
|
provider open shell
|
2023-03-13 14:03:54 +01:00 |
|
|
|
1b056736ff
|
Merge pull request #262 from Ydrnan/dev-stable-add
fix test cisd
|
2023-03-13 11:07:22 +01:00 |
|
|
|
9495d490ba
|
fix test cisd
|
2023-03-13 10:25:39 +01:00 |
|
|
|
0682ee18ab
|
utils cc
|
2023-03-13 09:38:35 +01:00 |
|
|
|
55aa197844
|
Merge pull request #261 from Ydrnan/dev-stable-properties
continuous-integration/drone/push Build is failing
Molecular properties
|
2023-03-12 13:19:40 +01:00 |
|
|
|
46d0a7388b
|
clean
|
2023-03-11 23:40:52 +01:00 |
|
|
|
0b728d62e7
|
update doc
|
2023-03-11 23:29:02 +01:00 |
|
|
|
86974ea2d4
|
molecular properties in cipsi
|
2023-03-11 22:36:20 +01:00 |
|
|
|
b16a6c7d53
|
add molecular properties
|
2023-03-11 22:31:57 +01:00 |
|
|
|
8f8001fd09
|
add some conversions factors
|
2023-03-11 22:12:48 +01:00 |
|
|
|
7474d39574
|
Merge pull request #260 from Ydrnan/dev-stable-add
continuous-integration/drone/push Build is failing
add one body transition density matrix
|
2023-03-11 12:04:57 +01:00 |
|
|
|
6b3487aa0a
|
typo
|
2023-03-10 20:19:17 +01:00 |
|
|
|
457af47323
|
add one body transition density matrix
|
2023-03-10 20:15:29 +01:00 |
|
|
|
d4ea7fe7e6
|
Merge pull request #259 from Ydrnan/fix_cisd
continuous-integration/drone/push Build was killed
Fix cisd
|
2023-03-10 18:19:48 +01:00 |
|
|
|
f5dc20a29f
|
tests cisd w frozen core
|
2023-03-10 17:46:30 +01:00 |
|
|
|
1c5db564b2
|
cisd conversion Ha eV, (Q) if n_elec >= 4
|
2023-03-10 17:34:57 +01:00 |
|
AbdAmmar
|
7c1da055aa
|
Merge pull request #257 from QuantumPackage/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-03-04 17:45:44 +01:00 |
|
AbdAmmar
|
4ad0a7828b
|
Merge pull request #2 from QuantumPackage/dev-stable-tc-scf
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
|
2023-03-04 14:47:15 +01:00 |
|
AbdAmmar
|
298c91f718
|
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-03-04 14:40:32 +01:00 |
|
Abdallah Ammar
|
4a23b63a42
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-04 14:33:43 +01:00 |
|
AbdAmmar
|
b6159537e2
|
Merge pull request #1 from QuantumPackage/dev-stable
Dev stable
|
2023-03-04 14:32:42 +01:00 |
|
Abdallah Ammar
|
e436e22f2a
|
remove Gauss_Prod when expo = 0
|
2023-03-04 14:28:29 +01:00 |
|
Emmanuel Giner
|
8d0bdf2ae0
|
Merge pull request #255 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-04 13:42:43 +01:00 |
|
