PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-14 10:03:47 +01:00
Code Releases Activity
1,550 Commits 30 Branches 18 Tags 61 MiB
17566b8403
Commit Graph

1550 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
AbdAmmar
17566b8403
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-05-06 20:29:11 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
AbdAmmar
5eb3b69873 mu(r) added 2023-05-04 01:42:06 +02:00
AbdAmmar
19ed89754a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-02 21:47:33 +02:00
AbdAmmar
f4aec2957d norm modif in print_tc_wf 2023-05-02 21:47:29 +02:00
Abdallah Ammar
4b1d384fb9 added Slater-type envelope 2023-05-02 19:01:25 +02:00
eginer
24ec7f4847 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-05-02 10:48:09 +02:00
eginer
989affabb8 added some testing PT2 TC programs 2023-05-02 10:47:56 +02:00
eginer
0405a71572 added pt2_tc and pt2_tc_cisd 2023-05-01 14:00:04 +02:00
AbdAmmar
7d540b4eed
Merge pull request #280 from AbdAmmar/dev-stable-tc-scf 
Dev stable tc scf
 2023-05-01 09:20:07 +02:00
Abdallah Ammar
b9b902caf5 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-05-01 09:17:43 +02:00
Abdallah Ammar
ff1314a94e fixed OpenMP bug in 3e terms 2023-05-01 09:17:38 +02:00
Abdallah Ammar
e25436de8d minor modif 2023-05-01 09:15:58 +02:00
AbdAmmar
8b67dfbe76 fixed bug in tc-env 2023-04-28 10:21:58 +02:00
AbdAmmar
ff66fe8d26 added OPENMP for all 3e PROVIDERS 2023-04-27 18:03:30 +02:00
AbdAmmar
b2e65d010b added OPENMP for 3e terms 2023-04-27 16:52:31 +02:00
Emmanuel Giner
aa97c943b6
Merge pull request #279 from AbdAmmar/dev-stable-tc-scf 
fixed bug in TC integrals
 2023-04-26 10:05:53 +02:00
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
AbdAmmar
9d297795a4
Merge pull request #278 from AbdAmmar/dev-stable-tc-scf 
added jast 104 & 105
 2023-04-23 21:15:14 +02:00
AbdAmmar
e1dc8b9ec3 added jast 104 & 105 2023-04-23 21:14:17 +02:00
AbdAmmar
6e0f9b9549
Merge pull request #277 from AbdAmmar/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-21 22:29:05 +02:00
Abdallah Ammar
195c7402cf DGEMM added and tested for Be(VDZ) 2023-04-21 22:22:25 +02:00
Abdallah Ammar
333d8a551c v0 tc integ numericall with DGEMM 2023-04-21 20:50:00 +02:00
AbdAmmar
53c20b430f
Merge pull request #11 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-16 20:03:00 +02:00
AbdAmmar
127837d92b
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf 2023-04-16 20:02:49 +02:00
Abdallah Ammar
16a17f021a fixed inout problem 2023-04-16 19:47:00 +02:00
Abdallah Ammar
eea6758d26 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-16 19:27:22 +02:00
Abdallah Ammar
8a88bbb09d Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-04-16 03:43:32 +02:00
Abdallah Ammar
cc93d54f98 extract in better format 2023-04-16 03:43:28 +02:00
AbdAmmar
891248a0df
Merge pull request #10 from QuantumPackage/dev-stable-tc-scf 
canged h_p to h
 2023-04-15 01:07:43 +02:00
AbdAmmar
fb99d995e1
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf 2023-04-15 01:07:29 +02:00
Abdallah Ammar
e4664975e1 fixed bug in tc_bi_ortho 2023-04-15 00:59:22 +02:00
Anthony Scemama
9c2fee6e1c Improve extract_data 2023-04-14 12:39:17 +02:00
eginer
3d1c307008 canged h_p to h 2023-04-14 10:56:07 +02:00
Abdallah Ammar
ef34717378 removed s2 penality 2023-04-14 02:12:53 +02:00
Anthony Scemama
86ad99a753 Fix qp_extract_cipsi_data.py 2023-04-13 19:41:04 +02:00
Abdallah Ammar
948f839952 print correctly after diag 2023-04-13 13:22:04 +02:00
Abdallah Ammar
b1df3d6d03 save l/r coef after diag 2023-04-13 13:03:10 +02:00
AbdAmmar
31178523fc
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-12 23:13:21 +02:00
eginer
79a7782681 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-12 22:44:28 +02:00
eginer
e3aadcf06c last update on davidson S2 2023-04-12 22:44:14 +02:00
AbdAmmar
ecfcc42320
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-12 21:36:10 +02:00
Emmanuel Giner
3f91ed0bc7
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-12 18:50:37 +02:00
eginer
378079e560 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-12 18:44:00 +02:00
eginer
5cfff229a1 fixed bug in S2 for TC davidson 2023-04-12 18:43:44 +02:00
eginer
6be57e3c01 fixed bug in S2 for TC davidson 2023-04-12 17:10:06 +02:00
Anthony Scemama
06be65745f
Merge pull request #269 from QuantumPackage/dev-stable 
Dev stable
 2023-04-11 12:59:43 +02:00
eginer
accf8c28f6 added h_p in davidson diagonalization hS2 2023-04-11 11:24:04 +02:00
AbdAmmar
1d4df02362 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 
Conflicts:
	src/tc_bi_ortho/tc_bi_ortho.irp.f
	src/tc_bi_ortho/tc_h_eigvectors.irp.f
 2023-04-10 20:49:12 +02:00
AbdAmmar
16955745f4 fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00