|
|
8e0a9be9ad
|
Add metadata to TREXIO
|
2024-04-05 14:25:45 +02:00 |
|
|
|
6848470850
|
Fix underflow in EZFIO
|
2024-04-05 14:25:32 +02:00 |
|
|
|
3d5788d370
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-03 16:59:31 +02:00 |
|
|
|
b22c835ec8
|
Add nthreads_pt2 to (T)
|
2024-04-03 16:59:15 +02:00 |
|
|
|
4190aee606
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-04-03 15:34:16 +02:00 |
|
|
|
d93b529b36
|
Improve (T)
|
2024-04-03 11:49:55 +02:00 |
|
|
|
a209b1b8cb
|
Merge branch 'master' into dev-stable
|
2024-04-02 17:43:53 +02:00 |
|
|
|
4e692558a6
|
Changed total memory to resident memory in check
|
2024-04-02 17:41:19 +02:00 |
|
|
|
7a3379a43e
|
bugfix davidson recontraction + update
|
2024-03-27 16:56:05 +01:00 |
|
|
|
a4db5a87e0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-27 14:18:55 +01:00 |
|
|
|
868988b446
|
Restored PT2 print
|
2024-03-27 14:18:23 +01:00 |
|
|
|
57657cb163
|
bugfix large N_det
|
2024-03-26 15:22:20 +01:00 |
|
|
|
54d836f029
|
state following
|
2024-03-26 11:31:04 +01:00 |
|
eginer
|
8e6894b7bd
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-22 14:57:04 +01:00 |
|
eginer
|
9d3743e530
|
added some providers and the first tutorial for plugins
|
2024-03-22 14:56:39 +01:00 |
|
|
|
df9299c661
|
Updated documentation
|
2024-03-20 16:06:44 +01:00 |
|
|
|
f3a3c3ee63
|
Merge branch 'master' into dev-stable
|
2024-03-20 15:03:37 +01:00 |
|
|
|
7aff1a33a9
|
Fixed nested parallelism in cholesky
|
2024-03-20 09:20:21 +01:00 |
|
|
|
1839809432
|
Introduced all_shells_closed
|
2024-03-20 09:20:11 +01:00 |
|
Kevin Gasperich
|
65d7ca1aa2
|
Merge branch 'master' into ormas-clean
|
2024-03-19 11:08:38 -05:00 |
|
eginer
|
a56488e3a8
|
fci_tc_bi_ortho works for multi state ninja
|
2024-03-12 18:23:09 +01:00 |
|
eginer
|
28912ce5ca
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:38:38 +01:00 |
|
|
|
0618372b29
|
Commented out select_singles in TC
|
2024-03-12 17:38:30 +01:00 |
|
eginer
|
e059c9b734
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:32:46 +01:00 |
|
|
|
37588e5207
|
Add NEED in generators_full_tc
|
2024-03-12 17:32:38 +01:00 |
|
eginer
|
b088a78fef
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:32:05 +01:00 |
|
|
|
6b7f2411b1
|
Add NEED in cipsi_utils
|
2024-03-12 17:31:49 +01:00 |
|
eginer
|
fee83210a7
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:29:44 +01:00 |
|
|
|
f816773102
|
Refactor CIPSI / TC-CIPSI
|
2024-03-12 17:27:43 +01:00 |
|
|
|
9a15fecd6a
|
Merging CIPSI and TC-CIPSI
|
2024-03-12 16:42:08 +01:00 |
|
|
|
0ef067337d
|
Introducing cipsi_utils for CIPSI and TC-CIPSI
|
2024-03-12 16:37:52 +01:00 |
|
eginer
|
6e35f8f8f8
|
fixed n_states > 1 for TC
|
2024-03-12 15:30:52 +01:00 |
|
eginer
|
89aaf30460
|
removed stupid print in fci
|
2024-03-05 19:18:04 +01:00 |
|
|
|
00770d6c95
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-03-05 15:54:13 +01:00 |
|
|
|
590463063f
|
Adapted trexio file for full path
|
2024-03-05 15:37:09 +01:00 |
|
eginer
|
099645e3fb
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-29 18:44:51 +01:00 |
|
eginer
|
36bae4971d
|
added some j for plotting
|
2024-02-29 18:44:40 +01:00 |
|
|
|
e9463ae681
|
Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
|
2024-02-28 15:46:48 +01:00 |
|
|
|
30096e07ea
|
Merging TC with cipsi
|
2024-02-28 15:02:39 +01:00 |
|
|
|
ce43b16fc0
|
Fixed bug in PT2 with fast stochastic convergence
|
2024-02-28 14:46:23 +01:00 |
|
eginer
|
1fc6b914f3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-26 15:33:47 +01:00 |
|
eginer
|
b9932c0e77
|
added swaping between Left/Right MOs when large angles
|
2024-02-26 15:33:36 +01:00 |
|
|
|
3319d78816
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2024-02-23 13:18:31 +01:00 |
|
|
|
ad1fd55fe9
|
Add mo_symmetry
|
2024-02-23 13:08:02 +01:00 |
|
eginer
|
ac805f9f01
|
added some reference numbers in the example_casscf_multistate.sh
|
2024-02-18 15:25:38 +01:00 |
|
eginer
|
fa877df399
|
added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
|
2024-02-18 15:12:39 +01:00 |
|
eginer
|
22c99a0484
|
done some cleaning in the casscf and added a detailed example of Multi state CASSCF
|
2024-02-15 19:32:15 +01:00 |
|
eginer
|
c58bf2aa8f
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-02-15 18:05:50 +01:00 |
|
eginer
|
fbb946d8f4
|
removed the systematic save of MOs in casscf
|
2024-02-15 16:46:05 +01:00 |
|
|
|
d619c621fc
|
DGEMM in pseudo-inverse
|
2024-02-12 18:21:59 +01:00 |
|
