Abdallah Ammar
|
ae227aac33
|
todo: multiply F_TC by 0.5
|
2023-05-17 01:21:22 +02:00 |
|
|
|
ee790fa1d8
|
Formatted output in (T)
|
2023-05-16 19:58:40 +02:00 |
|
|
|
de07f73ed9
|
Semi-stochastic (T) OK
|
2023-05-16 18:49:17 +02:00 |
|
|
|
646e187ac9
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2023-05-16 14:28:29 +02:00 |
|
|
|
02dc4af9e3
|
Merge branch 'dev-stable' into ccsd
|
2023-05-16 01:45:13 +02:00 |
|
|
|
134b6d0163
|
Adding tasks
|
2023-05-16 01:43:32 +02:00 |
|
|
|
e3c0df574e
|
Implementing stochastic (T)
|
2023-05-16 01:40:40 +02:00 |
|
|
|
adbc61a218
|
Merge lpqsv26:qp2 into dev-stable
|
2023-05-15 19:47:35 +02:00 |
|
|
|
5b427641a6
|
Inlined multiply_poly
|
2023-05-15 19:46:06 +02:00 |
|
|
|
7381405479
|
Removed collapse in ccsd
|
2023-05-15 19:37:34 +02:00 |
|
|
|
873d978348
|
Less multiplications in (T)
|
2023-05-15 13:06:06 +02:00 |
|
Abdallah Ammar
|
c9f579483a
|
added Gill grid
|
2023-05-15 00:31:28 +02:00 |
|
|
|
df07c65980
|
Fixed trexio installation
|
2023-05-14 10:07:50 +02:00 |
|
|
|
2e54537f15
|
v3 of (T) is fast!
|
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
|
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
|
2023-05-11 10:42:12 +02:00 |
|
AbdAmmar
|
0f29cabbae
|
Merge pull request #283 from AbdAmmar/dev-stable-tc-scf
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
Improve thread-safety
|
2023-05-10 15:18:07 +02:00 |
|
|
|
46e3faed3c
|
allow no basis set
|
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
|
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
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 |
|
