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Commit Graph

1575 Commits

Author SHA1 Message Date
d2494ac323 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
Conflicts:
	src/ao_two_e_ints/cholesky.irp.f
	src/mo_two_e_ints/cholesky.irp.f
2023-05-26 11:49:51 +02:00
f2ca86ef60 Improved cholesky 2023-05-26 11:48:08 +02:00
5817bbf573 Reduced memory in CCSD 2023-05-17 17:50:35 +02:00
a8948d0916 cholesky in big_array 2023-05-17 16:55:29 +02:00
46cbd80b95 Accelerated Cholesky 2023-05-17 10:44:32 +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
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
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
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
6d1cf74e09 Added NEED in trexio 2023-05-12 19:58:15 +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
f0b71bc2b0 Add libtrexio in configure 2023-05-10 18:06:50 +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
be25243fef Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-05-10 08:15:48 +02:00
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
2023-05-09 19:38:00 +02:00
2d06e8fdae Cholesky false by default 2023-05-09 10:52:36 +02:00
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs 2023-05-05 12:25:37 +02:00
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
bfdfb546bd Fix pt2_max extra iterations 2023-05-04 11:41:17 +02:00
c80ebe27b8 Introducing Cholesky-decomposed SCF 2023-04-28 11:39:53 +02:00