|
|
073aef70b8
|
Inlined function in integrals
|
2023-07-07 21:54:06 +02:00 |
|
|
|
4237fa888f
|
Get total memory
continuous-integration/drone/push Build is failing
|
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'
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
2023-07-04 22:17:31 +02:00 |
|
|
|
9b0c270662
|
Block cholesky
continuous-integration/drone/push Build is failing
|
2023-07-04 10:46:05 +02:00 |
|
|
|
faf43331ed
|
Fix segfault in CC
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
|
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
continuous-integration/drone/push Build is failing
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 |
|
AbdAmmar
|
87b05b798b
|
clean in PROVIDERS
|
2023-07-02 15:29:21 +02:00 |
|
AbdAmmar
|
727c70c0fa
|
\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
|
2023-07-02 00:19:17 +02:00 |
|
eginer
|
07e3b199a3
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:53:07 +02:00 |
|
|
|
e83a1f962e
|
Cholesky flag in CCSD
continuous-integration/drone/push Build is failing
|
2023-06-29 18:52:31 +02:00 |
|
eginer
|
4e1191c536
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:32:27 +02:00 |
|
Emmanuel Giner LCT
|
5737784095
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-29 18:32:05 +02:00 |
|
Emmanuel Giner LCT
|
d4b0312414
|
removed UGLY NON ASCII CHARACTERS
|
2023-06-29 18:31:48 +02:00 |
|
Kevin Gasperich
|
b593352c0f
|
minor fix
|
2023-06-28 18:34:34 -05:00 |
|
Kevin Gasperich
|
56d5843210
|
ormas bitmasks
|
2023-06-28 18:23:10 -05:00 |
|
Kevin Gasperich
|
b23b160c4e
|
ormas bitmask ezfio
|
2023-06-28 14:32:55 -05:00 |
|
AbdAmmar
|
bd8218a876
|
DUMP for TCHint added
|
2023-06-28 18:57:41 +02:00 |
|
eginer
|
041446a250
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-06-28 16:10:33 +02:00 |
|
|
|
ce82fc8252
|
Update EZFIO
continuous-integration/drone/push Build is failing
|
2023-06-28 13:50:21 +02:00 |
|
|
|
e7e0ce904e
|
Merge pull request #300 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
fix typo
|
2023-06-27 00:40:42 +02:00 |
|
|
|
b2393ba88d
|
fix typo
|
2023-06-26 15:59:30 +02:00 |
|
AbdAmmar
|
6f0faaccdb
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-24 18:55:45 +02:00 |
|
Abdallah Ammar
|
b88437b6b3
|
minor modif
|
2023-06-24 18:54:32 +02:00 |
|
AbdAmmar
|
49066b2125
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-22 22:07:26 +02:00 |
|
Abdallah Ammar
|
3940eaeb78
|
BI-AO --> BI-MO with DGEMM
|
2023-06-22 22:04:57 +02:00 |
|
Abdallah Ammar
|
5a5071f248
|
fixed bug in nucl_aos
|
2023-06-22 18:26:52 +02:00 |
|
|
|
6881a65994
|
Fix possible float_of_string: 0.160099927795302-102 error
|
2023-06-22 13:34:36 +02:00 |
|
eginer
|
c3d257c7ac
|
added routines to rotate orbitals without touching core orbitals
|
2023-06-22 11:58:32 +02:00 |
|
