LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00
Code Releases Activity
2,197 Commits 30 Branches 18 Tags 80 MiB
da8eac81e0
Commit Graph

2197 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Anthony Scemama
03b6ce807a
Merge pull request #304 from Ydrnan/dev-fix
Some checks failed
continuous-integration/drone/push Build is failing
Details 
fix bug restore_symmetry
 2023-07-20 14:26:37 +02:00
ydamour
bd570b19c1 fix bug restore_symmetry 2023-07-17 17:05:48 +02:00
Anthony Scemama
467f756379 Optimized A1 in CCSD
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-16 20:04:17 +02:00
Anthony Scemama
b102cc816a ARM perf library in parallel 2023-07-15 18:44:47 +02:00
Anthony Scemama
4ad7765127 Minor changes
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-12 18:56:13 +02:00
Anthony Scemama
fba2fefb19 Moved loop 2023-07-12 18:33:18 +02:00
Anthony Scemama
d4574f24d9 Reduced memory in CCSD 2023-07-12 12:34:48 +02:00
Anthony Scemama
0aed20f53a Fixed previous commit 2023-07-12 12:04:42 +02:00
Anthony Scemama
3c89e9d88d Fixed qp set_file 2023-07-12 11:50:34 +02:00
Anthony Scemama
1e390d8357 Reduce memory 2023-07-11 23:50:31 +02:00
Anthony Scemama
349f956e1c Super fast cholesky 2023-07-11 22:33:43 +02:00
Anthony Scemama
9e833cc476 Improve memory control 2023-07-11 22:17:40 +02:00
Anthony Scemama
8c65e01eed I/O in Cholesky
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-11 17:31:58 +02:00
Anthony Scemama
64ee4eab75 Removed all vvv in CCSD 2023-07-11 15:13:01 +02:00
eginer
b3b080929b fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok 2023-07-11 01:56:28 +02:00
Anthony Scemama
d8fa7f03b0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 23:38:33 +02:00
Anthony Scemama
326dbe7740 Removed vvov
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-10 23:32:43 +02:00
Anthony Scemama
b4a2e9bd76 Fixed cholesky for tiny thresholds 2023-07-10 23:32:05 +02:00
eginer
8729a7ca45 inactive --> virtual one-e term gradient ok 2023-07-10 23:24:12 +02:00
Anthony Scemama
44956060e7 Removed vvv arrays 2023-07-10 22:50:15 +02:00
eginer
2d383d09c6 routine htilde_mu_mat_opt_bi_ortho works 2023-07-10 18:56:01 +02:00
Anthony Scemama
9ce6eb78c8 Cholesky in CCSD 2023-07-10 13:30:51 +02:00
eginer
8c4a7226cd minor changes 2023-07-10 11:32:06 +02:00
Anthony Scemama
96c5734ed0 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-10 08:24:20 +02:00
Anthony Scemama
073aef70b8 Inlined function in integrals 2023-07-07 21:54:06 +02:00
Anthony Scemama
4237fa888f Get total memory
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-07 19:05:46 +02:00
Anthony Scemama
905d88529f Reduced memory in cholesky SCF 2023-07-07 17:47:51 +02:00
Anthony Scemama
e35f847341 Enabled direct integrals in Cholesky 2023-07-06 17:51:59 +02:00
Anthony Scemama
a2c4a74d92 Fixed writing MOs for large sizes'
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-06 17:13:48 +02:00
Anthony Scemama
e82220a6a4 Working on Cholesky CCSD 2023-07-06 02:12:42 +02:00
Anthony Scemama
5a0c8de5a3 Accelerated cholesky AO-MO transformation
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-05 19:12:03 +02:00
Anthony Scemama
41a369dd68 Optimized 4idx with Cholesky 2023-07-05 17:43:31 +02:00
Anthony Scemama
a9f04cda15 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-05 09:16:12 +02:00
Anthony Scemama
9293f360d5 RELEASE_NOTES.org 2023-07-05 09:09:12 +02:00
Anthony Scemama
0132eb87fe Symmetry in cholesky
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-05 02:53:28 +02:00
Anthony Scemama
94b1ae138b Cleaning 2023-07-05 00:40:48 +02:00
Anthony Scemama
119779595a Accelerate Cholesky CCSD 2023-07-04 23:43:26 +02:00
Anthony Scemama
0242e9c376 Changed formats E to ES
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-04 22:17:31 +02:00
Anthony Scemama
9b0c270662 Block cholesky
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-04 10:46:05 +02:00
Anthony Scemama
faf43331ed Fix segfault in CC
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-04 01:46:49 +02:00
Anthony Scemama
6a53e44e9b Fast MKL on AMD 2023-07-04 01:43:44 +02:00
Anthony Scemama
06720f3f21 integer8 in cholesky 2023-07-04 01:22:12 +02:00
Anthony Scemama
837ec89f1b Accelerate Cholesky 2023-07-03 21:04:50 +02:00
Anthony Scemama
3c7a10934f Accelerated Cholesky 2023-07-03 19:54:00 +02:00
Anthony Scemama
487e85c6ae Cholesky OK
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-07-03 18:19:31 +02:00
Anthony Scemama
d911f4eee8 Rewrote Cholesky 2023-07-03 17:41:34 +02:00
Anthony Scemama
f30ed6bf43 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-07-03 13:53:20 +02:00
eginer
0b88c8d3c0 merged with Abdallah 2023-07-03 11:03:43 +02:00
AbdAmmar
676d376c8b
Merge pull request #20 from QuantumPackage/dev-stable 
Dev stable
 2023-07-03 01:53:30 +02:00
AbdAmmar
923b0703bb
Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Dev stable tc scf
 2023-07-03 01:49:00 +02:00