eginer
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687259c25f
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working on the matrix elements both
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2024-05-07 20:32:48 +02:00 |
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eginer
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18fd70f1b8
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added get_d1_transp.irp.f
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2024-05-07 20:18:24 +02:00 |
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eginer
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b7787f5e6d
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trying to speed up the PT2 in TC by transposing the array of tc integrals
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2024-05-07 19:43:05 +02:00 |
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eginer
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17ae4d8fe2
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added tc_progs
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2024-05-07 18:27:09 +02:00 |
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eginer
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366afb2933
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compiling after some cleaning
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2024-05-06 18:58:12 +02:00 |
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eginer
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b749796d93
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still not compiling
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2024-05-06 18:33:29 +02:00 |
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eginer
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109a956f0d
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does not compile but working on it
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2024-05-06 18:30:05 +02:00 |
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eginer
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7335e29784
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updated get_fci_tc_conv.sh
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2024-05-06 17:47:48 +02:00 |
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eginer
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76732ff299
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merge with Abdallah
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2024-05-06 17:34:40 +02:00 |
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310872e177
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Merge branch 'AbdAmmar-dev-stable' into dev-stable
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2024-05-06 17:32:56 +02:00 |
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a1eb62f66d
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Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
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2024-05-06 17:32:37 +02:00 |
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eginer
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96f2312bec
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-03 16:24:22 +02:00 |
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eginer
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13785b267c
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fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f
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2024-05-03 11:34:30 +02:00 |
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Abdallah Ammar
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bd8d45b99b
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FIXED BUG IN OPTIM J_BH
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2024-05-02 17:18:45 +02:00 |
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944c41b101
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-05-02 16:22:43 +02:00 |
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425e7e4ee0
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Changed symetric_fock_tc into symmetric_fock_tc
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2024-05-02 16:22:01 +02:00 |
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1c2b737586
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Fixed Warning with nproc
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2024-05-02 16:05:13 +02:00 |
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Abdallah Ammar
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23acd603d0
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removed diag_three_elem_hf
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2024-05-01 23:17:36 +02:00 |
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Abdallah Ammar
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fd7a3c08ac
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fixed conf
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2024-05-01 23:14:39 +02:00 |
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Abdallah Ammar
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d43d960b1a
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TC-SCF CLEANED
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2024-05-01 23:10:18 +02:00 |
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Abdallah Ammar
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da8eac81e0
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TC-SCF CLEANED
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2024-05-01 21:52:00 +02:00 |
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Abdallah Ammar
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c50018e8bd
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TC SPRING CLEANING: BEGINNING
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2024-05-01 20:25:01 +02:00 |
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AbdAmmar
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a607f84c34
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2024-05-01 19:03:48 +02:00 |
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eginer
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0465a0f439
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added local/normal_order_old/NEED
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2024-05-01 19:03:21 +02:00 |
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AbdAmmar
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7dd08defc4
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Merge branch 'QuantumPackage:dev-stable' into dev-stable
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2024-05-01 19:00:45 +02:00 |
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eginer
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c150f2a2a2
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-01 19:00:15 +02:00 |
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eginer
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40ea886cf1
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added NEED in local/slater_tc
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2024-05-01 19:00:02 +02:00 |
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AbdAmmar
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920573e175
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Merge pull request #35 from QuantumPackage/dev-stable
Dev stable
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2024-05-01 18:54:22 +02:00 |
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AbdAmmar
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88e0b5fc74
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Merge branch 'dev-stable' into dev-stable
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2024-05-01 18:54:03 +02:00 |
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eginer
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22e3e63866
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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 |
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eginer
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f35bc23036
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Begining to make some cleaning in TC
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2024-04-25 19:48:17 +02:00 |
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de288449f5
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Fix dos files in qp_create
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2024-04-22 13:45:51 +02:00 |
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ecfdaf9eea
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Updated irpf90
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2024-04-22 11:03:26 +02:00 |
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c8b91f980e
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Updated irpf90
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2024-04-22 10:58:42 +02:00 |
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145a03ce66
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-04-22 10:45:40 +02:00 |
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4f293298c3
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Updated irpf90
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2024-04-22 10:45:31 +02:00 |
|
Abdallah Ammar
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2c899e6dd7
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few modif in grids
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2024-04-20 12:39:39 +02:00 |
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cf479a80af
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Avoid divergence in (T)
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2024-04-17 18:06:53 +02:00 |
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e35e65ea2c
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Abs in CCSD
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2024-04-17 11:40:00 +02:00 |
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4fe07d97b0
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Added MP2 program
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2024-04-09 12:41:53 +02:00 |
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43b83ee8e9
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Better error message
|
2024-04-09 12:34:35 +02:00 |
|
AbdAmmar
|
e65d7913bf
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saving lcpq
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2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
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1a36d974b0
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saving lcpq-ampere
|
2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
|
002aff90f5
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working on mem reduction
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2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
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f8bff47122
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added loops
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2024-04-07 00:43:44 +02:00 |
|
AbdAmmar
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d872d60e70
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saving olympe2 modif
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2024-04-07 00:29:40 +02:00 |
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88cffcb269
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Force MOs to be on axes. Nice for atoms
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2024-04-05 17:51:48 +02:00 |
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8e0a9be9ad
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Add metadata to TREXIO
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2024-04-05 14:25:45 +02:00 |
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6848470850
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Fix underflow in EZFIO
|
2024-04-05 14:25:32 +02:00 |
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43648cddb0
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Fixed qp_plugins update
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2024-04-05 14:24:42 +02:00 |
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