|
|
2e54537f15
|
v3 of (T) is fast!
continuous-integration/drone/push Build is failing
|
2023-05-14 02:41:34 +02:00 |
|
|
|
d4ba229e6f
|
Symmetries in (T)
|
2023-05-14 02:21:25 +02:00 |
|
|
|
cad1da1768
|
All permutations in ccsd_t_space_orb_abc.irp.f
|
2023-05-13 23:29:58 +02:00 |
|
|
|
c18bea7e81
|
Merged 4 calls
|
2023-05-13 22:23:08 +02:00 |
|
|
|
2ff4e61c9e
|
Better parallelism in (T)
|
2023-05-13 21:55:00 +02:00 |
|
Abdallah Ammar
|
19f2ede59c
|
check TC energy after rotations
|
2023-05-13 21:43:01 +02:00 |
|
|
|
1c0141d9a2
|
Full dgemm in ccsd_t_space_orb_abc.irp.f
|
2023-05-13 21:25:49 +02:00 |
|
|
|
ca5857ac36
|
Added dgemm in ccsd_t_space_orb_abc.irp.f
|
2023-05-13 15:34:16 +02:00 |
|
|
|
6289508c1e
|
Swapped indices in CCSD(T)
|
2023-05-13 13:54:24 +02:00 |
|
Abdallah Ammar
|
8cefe6eb44
|
save tc coef
|
2023-05-13 12:18:36 +02:00 |
|
Abdallah Ammar
|
a45fe53a9c
|
compilation on lcpq is fine
|
2023-05-13 09:15:34 +02:00 |
|
|
|
b8804f058a
|
Moved qp_import_trexio.py
|
2023-05-12 21:38:01 +02:00 |
|
Abdallah Ammar
|
db3826558c
|
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
|
2023-05-12 20:00:32 +02:00 |
|
AbdAmmar
|
643375f0e4
|
Merge branch 'QuantumPackage:dev-stable' into dev-stable
|
2023-05-12 19:59:21 +02:00 |
|
|
|
6d1cf74e09
|
Added NEED in trexio
continuous-integration/drone/push Build is failing
|
2023-05-12 19:58:15 +02:00 |
|
Abdallah Ammar
|
30649c50af
|
Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
Conflicts:
scripts/qp_extract_cipsi_data.py
|
2023-05-12 19:51:04 +02:00 |
|
AbdAmmar
|
22228b868f
|
Merge branch 'QuantumPackage:dev-stable' into dev-stable
|
2023-05-12 19:48:35 +02:00 |
|
|
|
85ca885418
|
Fixing github actions
|
2023-05-12 19:20:08 +02:00 |
|
|
|
69a76c6dba
|
Added W_abc routines for (T)
|
2023-05-12 19:17:20 +02:00 |
|
|
|
0fa576f909
|
Accelerated (T)
|
2023-05-12 17:54:11 +02:00 |
|
|
|
3aae1dbf77
|
fix completion in qp set_file
|
2023-05-12 16:07:09 +02:00 |
|
|
|
a2627e7925
|
Introduced TREXIO in QP
|
2023-05-12 16:04:45 +02:00 |
|
|
|
4959882293
|
Added TREXIO module
|
2023-05-11 22:48:48 +02:00 |
|
|
|
01b70ffb17
|
Removed penalty method from TCSCF: problem with normal ordering
|
2023-05-11 22:45:18 +02:00 |
|
AbdAmmar
|
818f985a1a
|
Merge pull request #15 from QuantumPackage/dev-stable-tc-scf
Fix extrapolated energy
|
2023-05-11 10:54:08 +02:00 |
|
eginer
|
2c1812e5ca
|
fixed extrpolation energy in fci_tc_bi
continuous-integration/drone/push Build is failing
|
2023-05-11 10:42:12 +02:00 |
|
AbdAmmar
|
0f29cabbae
|
Merge pull request #283 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-05-10 22:43:10 +02:00 |
|
Abdallah Ammar
|
367e1a2d5a
|
fixed bug in -s-Gauss List_b3 for molec
|
2023-05-10 22:37:13 +02:00 |
|
|
|
f0b71bc2b0
|
Add libtrexio in configure
|
2023-05-10 18:06:50 +02:00 |
|
|
|
25577131dd
|
Merge pull request #273 from QuantumPackage/io
continuous-integration/drone/push Build was killed
Improve thread-safety
|
2023-05-10 15:18:07 +02:00 |
|
|
|
46e3faed3c
|
allow no basis set
continuous-integration/drone/push Build was killed
|
2023-05-10 15:05:18 +02:00 |
|
|
|
52da1de877
|
qp_extract_cipsi_data.py uses qp_json
|
2023-05-10 12:54:02 +02:00 |
|
|
|
20bed4f44a
|
Fix reversed print of minimum PT2 in extrapolations
continuous-integration/drone/push Build is failing
|
2023-05-10 12:22:56 +02:00 |
|
|
|
f314c5abc2
|
Added qp_json
|
2023-05-10 11:14:57 +02:00 |
|
|
|
0272c6489a
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-05-10 10:12:18 +02:00 |
|
Emmanuel Giner
|
cd1b90c768
|
Merge pull request #282 from AbdAmmar/dev-stable-tc-scf
continuous-integration/drone/push Build is failing
Dev stable tc scf
|
2023-05-10 10:08:13 +02:00 |
|
|
|
be25243fef
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-05-10 08:15:48 +02:00 |
|
|
|
34aa4f440f
|
Merge branch 'master' into io
continuous-integration/drone/push Build is failing
|
2023-05-09 19:38:55 +02:00 |
|
|
|
b4dfe10ef4
|
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
continuous-integration/drone/push Build is failing
Orbital localization + orbital optimization
|
2023-05-09 19:38:00 +02:00 |
|
Abdallah Ammar
|
79182e3023
|
added use_ipp keyword
|
2023-05-09 15:49:34 +02:00 |
|
|
|
2d06e8fdae
|
Cholesky false by default
|
2023-05-09 10:52:36 +02:00 |
|
Abdallah Ammar
|
b9732d78de
|
IPP astice: OK
|
2023-05-08 23:31:20 +02:00 |
|
Abdallah Ammar
|
6d49750412
|
rotate lr angles separately
|
2023-05-07 18:52:03 +02:00 |
|
Abdallah Ammar
|
f985af0395
|
jast 4 added
|
2023-05-07 15:07:51 +02:00 |
|
Abdallah Ammar
|
402a6e8988
|
added jast_type 0
|
2023-05-07 12:44:59 +02:00 |
|
Abdallah Ammar
|
b74ac64148
|
Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
|
2023-05-06 20:42:52 +02:00 |
|
Abdallah Ammar
|
cde3ea6fc1
|
fixed conf
|
2023-05-06 20:42:39 +02:00 |
|
AbdAmmar
|
17566b8403
|
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
|
2023-05-06 20:29:11 +02:00 |
|
AbdAmmar
|
868d5a162b
|
jast 201 added
|
2023-05-06 18:25:06 +02:00 |
|
|
|
7fab7107f3
|
Merge branch 'macos' of github.com:QuantumPackage/qp2 into macos
continuous-integration/drone/push Build was killed
|
2023-05-05 13:53:06 +02:00 |
|
