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4cbe630ec5
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Add many call provide in TC
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2023-09-22 16:26:58 +02:00 |
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eginer
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ea952f3b25
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-21 15:25:04 +02:00 |
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eginer
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11660aa7ba
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updated dft_utils_func/on_top_from_ueg.irp.f
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2023-09-21 15:24:51 +02:00 |
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4f78610432
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Fix locks in openmp
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2023-09-20 15:16:10 +02:00 |
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c44d624ceb
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Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00 |
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1e12eba42b
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Changed how libraries are handled
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2023-09-19 14:43:42 +02:00 |
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Abdallah Ammar
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d251ddfa65
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added LIN & NEED for qmckl
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2023-09-19 11:35:52 +02:00 |
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AbdAmmar
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6f56312ad0
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Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
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2023-09-19 11:27:59 +02:00 |
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04113adbdc
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-09-18 17:58:44 +02:00 |
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AbdAmmar
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4a335102a1
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OPTIM E_3e for TCSCF
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2023-09-18 12:03:29 +02:00 |
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AbdAmmar
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dbaee4c859
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DGEMM for noL_1e
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2023-09-17 16:41:20 +02:00 |
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AbdAmmar
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06871d4041
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DGEMM for noL_2e
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2023-09-16 14:31:52 +02:00 |
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AbdAmmar
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babf1c0da4
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noL tested for Ne and O
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2023-09-16 00:28:18 +02:00 |
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eginer
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6ed31002d2
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added NEED in cas tc bi
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2023-09-15 12:01:18 +02:00 |
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AbdAmmar
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b26f7e7fe6
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Fixed Conflict
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2023-09-15 11:37:11 +02:00 |
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AbdAmmar
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bb155c0dfd
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J_qmckl en & ee
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2023-09-15 11:30:10 +02:00 |
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eginer
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9b4082c235
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added OMP loops in H_tc_triple psi
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2023-09-15 01:06:32 +02:00 |
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eginer
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73fc6078ca
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fixed stupid bug in purely parallel spin triple excitation term
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2023-09-14 19:55:41 +02:00 |
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eginer
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14edfa839b
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added full three body
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2023-09-13 18:42:50 +02:00 |
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eginer
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6ba3f48acb
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added general Slater rules
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2023-09-13 18:28:52 +02:00 |
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eginer
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3f95bf40ed
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tc-two-rdm broken ...
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2023-09-13 12:58:26 +02:00 |
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AbdAmmar
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677b58ae61
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noL dredding
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2023-09-12 21:00:56 +02:00 |
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AbdAmmar
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e288c40d8b
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NO: L1 & L2 added and tested
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2023-09-12 16:52:58 +02:00 |
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AbdAmmar
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a88730f10f
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NO-L0 V0
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2023-09-12 11:57:38 +02:00 |
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AbdAmmar
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3270602419
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REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
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2023-09-07 21:13:57 +02:00 |
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AbdAmmar
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8739c26509
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OPTIMZATIONS IN 4-ind integ
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2023-09-06 21:03:22 +02:00 |
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AbdAmmar
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7076fcd202
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normal order V2 FROZEN CORE
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2023-09-06 19:52:53 +02:00 |
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AbdAmmar
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1f56b5d0f4
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num integ grad & grad squared
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2023-09-05 11:52:08 +02:00 |
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AbdAmmar
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38f8b96d41
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numerical integrals: 1 shot --> blocks over r2
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2023-09-04 22:27:18 +02:00 |
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AbdAmmar
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63f6404f8e
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added OPENMP on 1/r12
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2023-09-02 18:11:05 +02:00 |
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AbdAmmar
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90ff4af1a0
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fock(3e) DGEMM
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2023-09-02 17:17:55 +02:00 |
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Abdallah Ammar
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7d04a650b7
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CS & OS of alpha & beta
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2023-09-02 16:47:24 +02:00 |
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eginer
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2ff59e6869
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-09-01 11:35:54 +02:00 |
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eginer
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ff9a57c978
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added some stuffs for TC-CASSCF
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2023-09-01 11:35:28 +02:00 |
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Abdallah Ammar
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8f0f4d3135
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alpha part: full OS
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2023-09-01 10:25:12 +02:00 |
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Abdallah Ammar
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e0a11ad21d
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alpha part: 1st and 2nd terms of OS
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2023-09-01 09:34:54 +02:00 |
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Abdallah Ammar
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024d9019bb
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F(3e) CS optim
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2023-08-31 17:45:12 +02:00 |
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Abdallah Ammar
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5ca864b7b0
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DGEMM for fock_3e_uhf_mo_cs: OK
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2023-08-30 18:49:09 +02:00 |
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2fe164af04
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-08-30 15:21:32 +02:00 |
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7670941650
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sleep
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2023-08-30 15:21:21 +02:00 |
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Abdallah Ammar
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53041958a6
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opt in v_ij_u_cst_mu_j1b_an: tested
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2023-08-29 19:21:54 +02:00 |
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Abdallah Ammar
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8f6df34283
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minor modif
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2023-08-29 14:26:07 +02:00 |
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a398fb332b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2023-08-22 16:00:40 +02:00 |
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eginer
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b325eb66a5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-22 13:56:31 +02:00 |
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eginer
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50f2fb0bfa
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all gradients are OK !
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2023-08-22 13:48:01 +02:00 |
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c0b221f647
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Change defaults in mo_optimization
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2023-08-22 11:27:36 +02:00 |
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c1704e7841
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2023-08-22 10:58:18 +02:00 |
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7afc7e5fa4
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OpenMP in MO optimization
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2023-08-22 10:49:59 +02:00 |
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eginer
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99d856570a
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing
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2023-08-21 17:29:17 +02:00 |
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eginer
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b2fa6b0b9c
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inactive --> active gradient are OK for real !
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2023-08-21 17:28:56 +02:00 |
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