LCPQ/qp2
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Code Releases Activity
1,808 Commits 30 Branches 18 Tags 80 MiB
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30 Commits

Author SHA1 Message Date
Anthony Scemama
0242e9c376 Changed formats E to ES
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2023-07-04 22:17:31 +02:00
AbdAmmar
b39daa53c4 added keywords for r1 grid 2023-07-02 21:49:25 +02:00
AbdAmmar
bd8218a876 DUMP for TCHint added 2023-06-28 18:57:41 +02:00
Abdallah Ammar
b88437b6b3 minor modif 2023-06-24 18:54:32 +02:00
Abdallah Ammar
5a5071f248 fixed bug in nucl_aos 2023-06-22 18:26:52 +02:00
Abdallah Ammar
5ab6a1d7fb few modifs 2023-06-01 19:59:25 +02:00
AbdAmmar
e3d8e28e23 TC-SCF: no rotations for good angles 2023-05-18 20:57:55 +02:00
Abdallah Ammar
ae227aac33 todo: multiply F_TC by 0.5 2023-05-17 01:21:22 +02:00
Abdallah Ammar
19f2ede59c check TC energy after rotations 2023-05-13 21:43:01 +02:00
Abdallah Ammar
8cefe6eb44 save tc coef 2023-05-13 12:18:36 +02:00
Abdallah Ammar
b9732d78de IPP astice: OK 2023-05-08 23:31:20 +02:00
Abdallah Ammar
6d49750412 rotate lr angles separately 2023-05-07 18:52:03 +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
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
AbdAmmar
207e52d220 fixed bug in TC integrals 2023-04-26 08:52:06 +02:00
AbdAmmar
16955745f4 fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00
eginer
436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
Abdallah Ammar
859f8653de tc_scf added var_tc option 2023-03-14 21:18:19 +01:00
Abdallah Ammar
dac3215a65 tc_scf v1 of combin 2023-03-04 02:43:33 +01:00
Abdallah Ammar
10b461f5a2 tc_scf: combined 2023-03-04 02:10:45 +01:00
eginer
dc4d794261 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:12:21 +01:00
eginer
261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
eginer
00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
eginer
cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
eginer
d6ed501c91 added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00
eginer
2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
eginer
a4bb488d64 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00