LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-26 21:33:30 +01:00
Code Releases Activity
2,480 Commits 30 Branches 18 Tags 80 MiB
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2480 Commits

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Author SHA1 Message Date
eginer
366afb2933 compiling after some cleaning 2024-05-06 18:58:12 +02:00
eginer
b749796d93 still not compiling 2024-05-06 18:33:29 +02:00
eginer
109a956f0d does not compile but working on it 2024-05-06 18:30:05 +02:00
Anthony Scemama
fceee0dac4 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-05-06 18:22:06 +02:00
Anthony Scemama
b14325fef4 Introducing qmckl 2024-05-06 18:21:58 +02:00
eginer
7335e29784 updated get_fci_tc_conv.sh 2024-05-06 17:47:48 +02:00
eginer
76732ff299 merge with Abdallah 2024-05-06 17:34:40 +02:00
Anthony Scemama
310872e177 Merge branch 'AbdAmmar-dev-stable' into dev-stable 2024-05-06 17:32:56 +02:00
Anthony Scemama
a1eb62f66d Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable 2024-05-06 17:32:37 +02:00
eginer
96f2312bec Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-03 16:24:22 +02:00
eginer
13785b267c fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f 2024-05-03 11:34:30 +02:00
Abdallah Ammar
bd8d45b99b FIXED BUG IN OPTIM J_BH 2024-05-02 17:18:45 +02:00
Anthony Scemama
944c41b101 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-05-02 16:22:43 +02:00
Anthony Scemama
425e7e4ee0 Changed symetric_fock_tc into symmetric_fock_tc
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2024-05-02 16:22:01 +02:00
Anthony Scemama
1c2b737586 Fixed Warning with nproc 2024-05-02 16:05:13 +02:00
Abdallah Ammar
23acd603d0 removed diag_three_elem_hf 2024-05-01 23:17:36 +02:00
Abdallah Ammar
fd7a3c08ac fixed conf 2024-05-01 23:14:39 +02:00
Abdallah Ammar
d43d960b1a TC-SCF CLEANED 2024-05-01 23:10:18 +02:00
Abdallah Ammar
da8eac81e0 TC-SCF CLEANED 2024-05-01 21:52:00 +02:00
Abdallah Ammar
c50018e8bd TC SPRING CLEANING: BEGINNING 2024-05-01 20:25:01 +02:00
AbdAmmar
a607f84c34
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2024-05-01 19:03:48 +02:00
eginer
0465a0f439 added local/normal_order_old/NEED
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2024-05-01 19:03:21 +02:00
AbdAmmar
7dd08defc4
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2024-05-01 19:00:45 +02:00
eginer
c150f2a2a2 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-01 19:00:15 +02:00
eginer
40ea886cf1 added NEED in local/slater_tc 2024-05-01 19:00:02 +02:00
AbdAmmar
920573e175
Merge pull request #35 from QuantumPackage/dev-stable 
Dev stable
 2024-05-01 18:54:22 +02:00
AbdAmmar
88e0b5fc74
Merge branch 'dev-stable' into dev-stable 2024-05-01 18:54:03 +02:00
eginer
5c69a7c005 removed stupid stuffs in spher_harm
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2024-04-26 10:57:57 +02:00
eginer
a730559eaf Merge branch 'dev-spher_harm' of https://github.com/QuantumPackage/qp2 into dev-spher_harm 2024-04-25 20:24:40 +02:00
eginer
c3483df9a1 Added properly the routines for the test of the Spherical Harmonics 2024-04-25 20:24:18 +02:00
eginer
05f35ab601 Added properly the routines for the test of the Spherical Harmonics 2024-04-25 20:04:40 +02:00
eginer
22e3e63866 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-04-25 19:50:20 +02:00
eginer
f35bc23036 Begining to make some cleaning in TC 2024-04-25 19:48:17 +02:00
eginer
e9dccd2364 added spherical harmonics 2024-04-25 19:46:26 +02:00
Anthony Scemama
de288449f5 Fix dos files in qp_create
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2024-04-22 13:45:51 +02:00
Anthony Scemama
ecfdaf9eea Updated irpf90
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2024-04-22 11:03:26 +02:00
Anthony Scemama
c8b91f980e Updated irpf90 2024-04-22 10:58:42 +02:00
Anthony Scemama
145a03ce66 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-04-22 10:45:40 +02:00
Anthony Scemama
4f293298c3 Updated irpf90 2024-04-22 10:45:31 +02:00
Abdallah Ammar
2c899e6dd7 few modif in grids 2024-04-20 12:39:39 +02:00
Anthony Scemama
cf479a80af Avoid divergence in (T)
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2024-04-17 18:06:53 +02:00
Anthony Scemama
e35e65ea2c Abs in CCSD
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2024-04-17 11:40:00 +02:00
Anthony Scemama
4fe07d97b0 Added MP2 program
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2024-04-09 12:41:53 +02:00
Anthony Scemama
43b83ee8e9 Better error message 2024-04-09 12:34:35 +02:00
AbdAmmar
e65d7913bf saving lcpq 2024-04-07 00:43:44 +02:00
AbdAmmar
1a36d974b0 saving lcpq-ampere 2024-04-07 00:43:44 +02:00
AbdAmmar
002aff90f5 working on mem reduction 2024-04-07 00:43:44 +02:00
AbdAmmar
f8bff47122 added loops 2024-04-07 00:43:44 +02:00
AbdAmmar
d872d60e70 saving olympe2 modif 2024-04-07 00:29:40 +02:00
Anthony Scemama
88cffcb269 Force MOs to be on axes. Nice for atoms
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2024-04-05 17:51:48 +02:00