|
|
467f756379
|
Optimized A1 in CCSD
|
2023-07-16 20:04:17 +02:00 |
|
|
|
b102cc816a
|
ARM perf library in parallel
|
2023-07-15 18:44:47 +02:00 |
|
|
|
4ad7765127
|
Minor changes
|
2023-07-12 18:56:13 +02:00 |
|
|
|
fba2fefb19
|
Moved loop
|
2023-07-12 18:33:18 +02:00 |
|
|
|
d4574f24d9
|
Reduced memory in CCSD
|
2023-07-12 12:34:48 +02:00 |
|
|
|
0aed20f53a
|
Fixed previous commit
|
2023-07-12 12:04:42 +02:00 |
|
|
|
3c89e9d88d
|
Fixed qp set_file
|
2023-07-12 11:50:34 +02:00 |
|
|
|
1e390d8357
|
Reduce memory
|
2023-07-11 23:50:31 +02:00 |
|
|
|
349f956e1c
|
Super fast cholesky
|
2023-07-11 22:33:43 +02:00 |
|
|
|
9e833cc476
|
Improve memory control
|
2023-07-11 22:17:40 +02:00 |
|
|
|
8c65e01eed
|
I/O in Cholesky
|
2023-07-11 17:31:58 +02:00 |
|
|
|
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 |
|
|
|
d8fa7f03b0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 23:38:33 +02:00 |
|
|
|
326dbe7740
|
Removed vvov
|
2023-07-10 23:32:43 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
9ce6eb78c8
|
Cholesky in CCSD
|
2023-07-10 13:30:51 +02:00 |
|
eginer
|
8c4a7226cd
|
minor changes
|
2023-07-10 11:32:06 +02:00 |
|
|
|
96c5734ed0
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-10 08:24:20 +02:00 |
|
|
|
073aef70b8
|
Inlined function in integrals
|
2023-07-07 21:54:06 +02:00 |
|
|
|
4237fa888f
|
Get total memory
|
2023-07-07 19:05:46 +02:00 |
|
|
|
905d88529f
|
Reduced memory in cholesky SCF
|
2023-07-07 17:47:51 +02:00 |
|
|
|
e35f847341
|
Enabled direct integrals in Cholesky
|
2023-07-06 17:51:59 +02:00 |
|
|
|
a2c4a74d92
|
Fixed writing MOs for large sizes'
|
2023-07-06 17:13:48 +02:00 |
|
|
|
e82220a6a4
|
Working on Cholesky CCSD
|
2023-07-06 02:12:42 +02:00 |
|
|
|
5a0c8de5a3
|
Accelerated cholesky AO-MO transformation
|
2023-07-05 19:12:03 +02:00 |
|
|
|
41a369dd68
|
Optimized 4idx with Cholesky
|
2023-07-05 17:43:31 +02:00 |
|
|
|
a9f04cda15
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-07-05 09:16:12 +02:00 |
|
|
|
9293f360d5
|
RELEASE_NOTES.org
|
2023-07-05 09:09:12 +02:00 |
|
|
|
0132eb87fe
|
Symmetry in cholesky
|
2023-07-05 02:53:28 +02:00 |
|
|
|
94b1ae138b
|
Cleaning
|
2023-07-05 00:40:48 +02:00 |
|
|
|
119779595a
|
Accelerate Cholesky CCSD
|
2023-07-04 23:43:26 +02:00 |
|
|
|
0242e9c376
|
Changed formats E to ES
|
2023-07-04 22:17:31 +02:00 |
|
|
|
9b0c270662
|
Block cholesky
|
2023-07-04 10:46:05 +02:00 |
|
|
|
faf43331ed
|
Fix segfault in CC
|
2023-07-04 01:46:49 +02:00 |
|
|
|
6a53e44e9b
|
Fast MKL on AMD
|
2023-07-04 01:43:44 +02:00 |
|
|
|
06720f3f21
|
integer8 in cholesky
|
2023-07-04 01:22:12 +02:00 |
|
|
|
837ec89f1b
|
Accelerate Cholesky
|
2023-07-03 21:04:50 +02:00 |
|
|
|
3c7a10934f
|
Accelerated Cholesky
|
2023-07-03 19:54:00 +02:00 |
|
|
|
487e85c6ae
|
Cholesky OK
|
2023-07-03 18:19:31 +02:00 |
|
|
|
d911f4eee8
|
Rewrote Cholesky
|
2023-07-03 17:41:34 +02:00 |
|
|
|
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
Dev stable tc scf
|
2023-07-03 01:49:00 +02:00 |
|
AbdAmmar
|
f6d8f326c7
|
cycle tc-integ when beta=0
|
2023-07-03 00:47:55 +02:00 |
|
AbdAmmar
|
b39daa53c4
|
added keywords for r1 grid
|
2023-07-02 21:49:25 +02:00 |
|
