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 |
|
eginer
|
bcaca2bab1
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-29 15:48:11 +02:00 |
|
eginer
|
6d7d7ccfb4
|
set the threshold_cycle to 1e-10 by default
|
2023-03-29 15:47:59 +02:00 |
|
|
|
65598f02d3
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-28 14:36:34 +02:00 |
|
|
|
7e617bee13
|
COLLAPSE
|
2023-03-28 13:24:28 +02:00 |
|
|
|
405614c400
|
Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-28 13:18:22 +02:00 |
|
eginer
|
a38255cec9
|
added Hn.py
|
2023-03-28 12:43:15 +02:00 |
|
Abdallah Ammar
|
db7384c18e
|
few modif for excisted states
|
2023-03-28 12:02:28 +02:00 |
|
eginer
|
436b881580
|
added thresh_cycle
|
2023-03-28 11:21:19 +02:00 |
|
|
|
a2f229370b
|
Added replace_wf in h_apply
|
2023-03-23 15:13:30 +01:00 |
|
eginer
|
7aee93997a
|
added Hn.py
|
2023-03-23 13:08:09 +01:00 |
|
eginer
|
2ef2e8044d
|
added sort_wf.irp.f
|
2023-03-23 11:24:26 +01:00 |
|
eginer
|
ba447be2e8
|
added sort_wf
|
2023-03-23 11:12:02 +01:00 |
|
|
|
6a5f25f549
|
Merge pull request #267 from QuantumPackage/dev-stable
Dev stable
|
2023-03-21 17:53:33 +01:00 |
|
|
|
c19f486670
|
Added qp_extract_cipsi_data.py
|
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 |
|
|
|
e710d26237
|
Improve I/O on TC integrals
|
2023-03-17 19:23:07 +01:00 |
|
Emmanuel Giner
|
5a47c616c9
|
Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-17 11:27:08 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
|
2023-03-17 11:26:51 +01:00 |
|
eginer
|
edefcef1a3
|
added the get_fci_conv.sh script
|
2023-03-16 22:11:26 +01:00 |
|
AbdAmmar
|
6370d7fce5
|
Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-16 17:19:49 +01:00 |
|
eginer
|
db0c198788
|
merged with debug-fci-tc
|
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 |
|
AbdAmmar
|
002371f29c
|
save left_part for qmcchem correctly
|
2023-03-16 09:01:34 +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 |
|
Abdallah Ammar
|
e2162d282d
|
non_sym dress: comb
|
2023-03-15 10:23:48 +01:00 |
|
AbdAmmar
|
4ba1ac60ad
|
Merge pull request #4 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-03-15 08:07:53 +01:00 |
|
eginer
|
a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
|
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
Dev stable
|
2023-03-14 14:25:11 +01:00 |
|
|
|
bbaae4f8f5
|
Merge pull request #263 from Ydrnan/dev-stable-cc
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
Molecular properties
|
2023-03-12 13:19:40 +01:00 |
|
|
|
46d0a7388b
|
clean
|
2023-03-11 23:40:52 +01:00 |
|
