LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
1,724 Commits 30 Branches 18 Tags 80 MiB
a56644a808
Commit Graph

1724 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
ydamour
a56644a808 remove old stuffs 2023-06-13 14:24:39 +02:00
ydamour
2f246780eb fix bug in get_excitation_general 2023-06-13 14:05:13 +02:00
Anthony Scemama
56b80288eb
Merge pull request #294 from QuantumPackage/io_ccsd
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Improved  I/O in CCSD
 2023-06-12 14:57:03 +02:00
Anthony Scemama
4d9e28438c Improved I/O in CCSD
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-12 14:05:36 +02:00
eginer
bb23d6a5b5 Fixed the pt_charges bug: 
+ added the pt_charges integrals to the usual v_ne
  + added only the nuclei_pt_charge interaction to the usual nuclear_repulsion (and not the pt_charge_pt_charge interaction)
 2023-06-12 13:36:01 +02:00
Anthony Scemama
2f6c7e4ba0 Update test in FCI
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-11 12:19:39 +02:00
Anthony Scemama
24f91e9bec Choose a port number based on PID 2023-06-11 12:01:33 +02:00
Anthony Scemama
caa11f20ea Fixed singles when no beta exc
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-10 11:56:07 +02:00
AbdAmmar
38c01db4cf
Merge pull request #290 from AbdAmmar/dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Dev stable tc scf
 2023-06-08 18:11:46 +02:00
Anthony Scemama
87f7ec0456
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-06-08 17:36:06 +02:00
Anthony Scemama
bb55553a4e
Merge pull request #292 from Ydrnan/dev-stable 
update ROHF F matrix with gamess parametrization
 2023-06-08 17:11:14 +02:00
Abdallah Ammar
ee06ddf85e free two (3xN_gridxMOxMO) tables in TC-CIPSI 2023-06-08 15:59:14 +02:00
Abdallah Ammar
374a88bc62 normal ordering with DGEMM: OK 2023-06-08 15:51:52 +02:00
ydamour
4b9b2a2560 update ROHF F matrix with gamess parametrization 2023-06-08 10:49:06 +02:00
Abdallah Ammar
aafca191f1 normal ordering: aaa-DGEMM OK 2023-06-05 20:59:34 +02:00
Abdallah Ammar
b0da0ac04d normal ordering: aab-DGEMM OK 2023-06-05 16:08:46 +02:00
Abdallah Ammar
3a5dd05d7e NO: working on AAB contractions 2023-06-05 15:13:18 +02:00
Abdallah Ammar
4712836349 normal ordering: aba-DGEMM OK 2023-06-05 11:17:08 +02:00
Abdallah Ammar
34ea28d462 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-05 01:34:02 +02:00
Abdallah Ammar
b48e6b269d start optim normal ordering 2023-06-05 01:33:55 +02:00
Anthony Scemama
b03709020d 5idx arrays need O(N3) temp arrays
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-04 16:45:38 +02:00
Abdallah Ammar
b984d7a1f4 minor modif 2023-06-04 15:27:07 +02:00
Abdallah Ammar
501b9d6487 minor modifs 2023-06-04 09:58:29 +02:00
Abdallah Ammar
a791a28523 working on memory footprint 2023-06-04 09:19:34 +02:00
Abdallah Ammar
072bea8041 Improve 4idx 2023-06-03 22:12:30 +02:00
Abdallah Ammar
381c98c3ca Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-02 20:55:54 +02:00
Abdallah Ammar
cab3b12b9b minor modif in names 2023-06-02 20:55:51 +02:00
AbdAmmar
9500fb03a9
Merge pull request #18 from QuantumPackage/dev-stable 
Improve 5idx
 2023-06-02 20:50:44 +02:00
Abdallah Ammar
82b2d8bd98 avoid long name in cosgtos 2023-06-02 20:48:23 +02:00
Anthony Scemama
4cc8dae420 Improve 5idx
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-02 20:32:31 +02:00
Abdallah Ammar
6a7c33aa39 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 
Conflicts:
	src/tc_bi_ortho/tc_utils.irp.f
 2023-06-02 20:31:34 +02:00
AbdAmmar
6e00c869c8
Merge pull request #17 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-06-02 20:28:36 +02:00
AbdAmmar
bf1ee8f8fa
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-02 20:28:12 +02:00
Abdallah Ammar
c1aa154b45 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-06-02 20:19:31 +02:00
Abdallah Ammar
107cc3f2fb fixed bug in TC-VAR 2023-06-02 20:19:25 +02:00
Abdallah Ammar
6d01eb42ca print mem details 2023-06-02 20:16:39 +02:00
Emmanuel Giner
12f413a389
Merge pull request #288 from QuantumPackage/dev-stable 
Dev stable
 2023-06-02 17:57:04 +02:00
Anthony Scemama
81b7751b00 Fix bug in number of args 2023-06-02 16:10:04 +02:00
Anthony Scemama
896ac96e7e Reduced memory in 5idx 2023-06-02 11:40:21 +02:00
Anthony Scemama
b2c005eccb Finished optimizing 5idx
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-02 11:08:30 +02:00
Anthony Scemama
00bd8e2fcc Optimized cyclic 5idx 2023-06-02 10:55:51 +02:00
Anthony Scemama
c4612318ae Optimized direct 5idx 2023-06-02 09:11:32 +02:00
Anthony Scemama
fb5300a8e5 Preparing for optimization of 5idx in TC 2023-06-02 08:51:04 +02:00
Anthony Scemama
17222fe64b Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-02 00:33:50 +02:00
Anthony Scemama
b9c1833896 Optimized three_e_5_idx_exch12_bi_ort 2023-06-02 00:33:37 +02:00
Anthony Scemama
6971bf186c Accelerated multiply_poly 2023-06-01 21:42:02 +02:00
Abdallah Ammar
5ab6a1d7fb few modifs 2023-06-01 19:59:25 +02:00
Anthony Scemama
e3155c292e Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-06-01 17:50:34 +02:00
Anthony Scemama
d05e4ed0b3 Fix ao_basis/use_cosgtos not found in EZFIO file 2023-06-01 17:47:00 +02:00
Anthony Scemama
d35bb9184b Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2023-06-01 17:28:20 +02:00