AbdAmmar
|
bb155c0dfd
|
J_qmckl en & ee
|
2023-09-15 11:30:10 +02:00 |
|
AbdAmmar
|
a91de1ff03
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-09-12 21:01:42 +02:00 |
|
AbdAmmar
|
677b58ae61
|
noL dredding
|
2023-09-12 21:00:56 +02:00 |
|
AbdAmmar
|
19b9976d13
|
noL dredding
|
2023-09-12 20:43:54 +02:00 |
|
AbdAmmar
|
e288c40d8b
|
NO: L1 & L2 added and tested
|
2023-09-12 16:52:58 +02:00 |
|
AbdAmmar
|
a88730f10f
|
NO-L0 V0
|
2023-09-12 11:57:38 +02:00 |
|
AbdAmmar
|
3270602419
|
REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
|
2023-09-07 21:13:57 +02:00 |
|
AbdAmmar
|
8739c26509
|
OPTIMZATIONS IN 4-ind integ
|
2023-09-06 21:03:22 +02:00 |
|
AbdAmmar
|
7076fcd202
|
normal order V2 FROZEN CORE
|
2023-09-06 19:52:53 +02:00 |
|
AbdAmmar
|
1f56b5d0f4
|
num integ grad & grad squared
|
2023-09-05 11:52:08 +02:00 |
|
AbdAmmar
|
38f8b96d41
|
numerical integrals: 1 shot --> blocks over r2
|
2023-09-04 22:27:18 +02:00 |
|
AbdAmmar
|
63f6404f8e
|
added OPENMP on 1/r12
|
2023-09-02 18:11:05 +02:00 |
|
AbdAmmar
|
90ff4af1a0
|
fock(3e) DGEMM
|
2023-09-02 17:17:55 +02:00 |
|
Abdallah Ammar
|
7d04a650b7
|
CS & OS of alpha & beta
|
2023-09-02 16:47:24 +02:00 |
|
Abdallah Ammar
|
8f0f4d3135
|
alpha part: full OS
|
2023-09-01 10:25:12 +02:00 |
|
Abdallah Ammar
|
e0a11ad21d
|
alpha part: 1st and 2nd terms of OS
|
2023-09-01 09:34:54 +02:00 |
|
Abdallah Ammar
|
024d9019bb
|
F(3e) CS optim
|
2023-08-31 17:45:12 +02:00 |
|
Abdallah Ammar
|
5ca864b7b0
|
DGEMM for fock_3e_uhf_mo_cs: OK
|
2023-08-30 18:49:09 +02:00 |
|
Abdallah Ammar
|
53041958a6
|
opt in v_ij_u_cst_mu_j1b_an: tested
|
2023-08-29 19:21:54 +02:00 |
|
Abdallah Ammar
|
8f6df34283
|
minor modif
|
2023-08-29 14:26:07 +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 |
|
|
|
e83a1f962e
|
Cholesky flag in CCSD
continuous-integration/drone/push Build is failing
|
2023-06-29 18:52:31 +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 |
|
AbdAmmar
|
bd8218a876
|
DUMP for TCHint added
|
2023-06-28 18:57:41 +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 |
|
AbdAmmar
|
45f7d69e70
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-06-21 10:44:45 +02:00 |
|
AbdAmmar
|
466741259e
|
minor modif in non-sym Dav
|
2023-06-21 10:44:37 +02:00 |
|
AbdAmmar
|
fca309a5b2
|
Merge pull request #19 from QuantumPackage/dev-stable
Dev stable
|
2023-06-20 20:16:16 +02:00 |
|
Abdallah Ammar
|
8c2f6c9485
|
minor modif
|
2023-06-19 23:57:39 +02:00 |
|
Abdallah Ammar
|
2ef05d01c9
|
j1b_type 4/104 modif
|
2023-06-19 23:39:53 +02:00 |
|
|
|
ab7da07ec4
|
Merge pull request #298 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
fix binary search (T)
|
2023-06-15 15:15:15 +02:00 |
|
|
|
88f168724e
|
fix binary search (T)
|
2023-06-15 14:46:17 +02:00 |
|
|
|
57955fc6bd
|
Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing
|
2023-06-15 13:31:25 +02:00 |
|
|
|
09c2b420c9
|
Merge branch 'dev-stable-tc-scf' into dev-stable
|
2023-06-15 09:24:48 +02:00 |
|
|
|
8c11909d23
|
Merge pull request #296 from Ydrnan/dev-fix
continuous-integration/drone/push Build is failing
fix bug in get_excitation_general
|
2023-06-13 15:53:34 +02:00 |
|
|
|
a56644a808
|
remove old stuffs
|
2023-06-13 14:24:39 +02:00 |
|
|
|
2f246780eb
|
fix bug in get_excitation_general
|
2023-06-13 14:05:13 +02:00 |
|
