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a64d02ab42
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trying to work on natorb
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413327188e
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-11 14:06:57 +02:00 |
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bce700526d
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Better behavior when DSYGV Failed
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2023-10-11 10:24:55 +02:00 |
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999839b839
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Fixed reversed order in print of extrapolation
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2023-10-11 09:42:10 +02:00 |
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d9b2298d9a
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improved casscf and added README.rst
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2023-10-06 15:36:38 +02:00 |
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1739ec4f4a
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added some mcscf fock printing
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2023-10-06 14:50:17 +02:00 |
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2b62bfc999
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working on casscf_cipsi
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2023-10-06 11:28:20 +02:00 |
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dbd0f16307
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00 |
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541d7f5ff9
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added attachment orbitals
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2023-10-03 20:04:34 +02:00 |
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8806aee2bd
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Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00 |
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6ad2dd668f
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Less memory with QMCkl Jastrow
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2023-09-27 11:21:47 +02:00 |
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145e18f394
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Fixed openmp bug
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2023-09-26 18:39:13 +02:00 |
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Abdallah Ammar
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03754f1d5f
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noL_0e in tc-scf
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2023-09-23 11:26:25 +02:00 |
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Abdallah Ammar
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ede0bf7152
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minor modif
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2023-09-23 10:30:38 +02:00 |
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Abdallah Ammar
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e8dbceb4a8
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minor modif
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2023-09-23 10:24:51 +02:00 |
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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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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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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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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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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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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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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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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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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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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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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
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2023-08-22 16:00:40 +02:00 |
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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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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
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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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99d856570a
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00 |
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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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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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30c238656f
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Gradient for inactive-->virtual work
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2023-08-21 10:06:58 +02:00 |
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e2416a2d68
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Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00 |
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2201733dbe
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 09:56:09 +02:00 |
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a4d7648bb0
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Fix segfault in cholesky due to array syntax
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2023-08-21 09:56:07 +02:00 |
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6b56e213d8
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right two-body inactive-virtual gradients implemented
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2023-08-17 18:17:46 +02:00 |
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0ffaf820a2
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tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00 |
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5dc4fb2928
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naive two rdm in tc works for He in cisd and bi ortho orbitals
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2023-08-16 14:06:29 +02:00 |
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a15055e964
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optimization of one-body TC-CASSCF gradients
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2023-08-10 17:26:33 +02:00 |
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cc20c97eda
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all the one-body gradients are correct for TC-CASSCF
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2023-08-10 17:07:40 +02:00 |
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ee2c470054
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clarified the TC-CASSCF gradients
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2023-08-10 15:58:31 +02:00 |
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1a2632c280
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added condition in lccsd
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2023-08-09 16:59:47 +02:00 |
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0440def363
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added lccsd
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2023-08-09 16:23:09 +02:00 |
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9eba86fea0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00 |
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c945e027c0
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fixed a bug in psi_selectors_coef
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2023-08-07 16:56:10 +02:00 |
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c6b50d5f50
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found a bug in left-right coefficients in perturbation
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2023-08-07 16:39:53 +02:00 |
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cc7b97c09b
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Cleaning in C
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2023-08-05 01:47:48 +02:00 |
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bd570b19c1
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fix bug restore_symmetry
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2023-07-17 17:05:48 +02:00 |
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467f756379
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Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00 |
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4ad7765127
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Minor changes
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2023-07-12 18:56:13 +02:00 |
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fba2fefb19
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Moved loop
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2023-07-12 18:33:18 +02:00 |
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d4574f24d9
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Reduced memory in CCSD
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2023-07-12 12:34:48 +02:00 |
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1e390d8357
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Reduce memory
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2023-07-11 23:50:31 +02:00 |
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349f956e1c
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Super fast cholesky
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2023-07-11 22:33:43 +02:00 |
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9e833cc476
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Improve memory control
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2023-07-11 22:17:40 +02:00 |
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8c65e01eed
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I/O in Cholesky
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2023-07-11 17:31:58 +02:00 |
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64ee4eab75
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Removed all vvv in CCSD
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2023-07-11 15:13:01 +02:00 |
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b3b080929b
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fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
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2023-07-11 01:56:28 +02:00 |
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d8fa7f03b0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-07-10 23:38:33 +02:00 |
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326dbe7740
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Removed vvov
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2023-07-10 23:32:43 +02:00 |
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b4a2e9bd76
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Fixed cholesky for tiny thresholds
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2023-07-10 23:32:05 +02:00 |
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8729a7ca45
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inactive --> virtual one-e term gradient ok
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2023-07-10 23:24:12 +02:00 |
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44956060e7
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Removed vvv arrays
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2023-07-10 22:50:15 +02:00 |
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2d383d09c6
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routine htilde_mu_mat_opt_bi_ortho works
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2023-07-10 18:56:01 +02:00 |
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9ce6eb78c8
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Cholesky in CCSD
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2023-07-10 13:30:51 +02:00 |
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8c4a7226cd
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minor changes
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2023-07-10 11:32:06 +02:00 |
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073aef70b8
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Inlined function in integrals
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2023-07-07 21:54:06 +02:00 |
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4237fa888f
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Get total memory
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2023-07-07 19:05:46 +02:00 |
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905d88529f
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Reduced memory in cholesky SCF
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2023-07-07 17:47:51 +02:00 |
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e35f847341
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Enabled direct integrals in Cholesky
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2023-07-06 17:51:59 +02:00 |
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a2c4a74d92
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Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00 |
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e82220a6a4
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Working on Cholesky CCSD
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2023-07-06 02:12:42 +02:00 |
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5a0c8de5a3
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Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00 |
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41a369dd68
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Optimized 4idx with Cholesky
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2023-07-05 17:43:31 +02:00 |
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0132eb87fe
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Symmetry in cholesky
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2023-07-05 02:53:28 +02:00 |
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94b1ae138b
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Cleaning
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2023-07-05 00:40:48 +02:00 |
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119779595a
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Accelerate Cholesky CCSD
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2023-07-04 23:43:26 +02:00 |
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0242e9c376
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Changed formats E to ES
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2023-07-04 22:17:31 +02:00 |
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9b0c270662
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Block cholesky
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2023-07-04 10:46:05 +02:00 |
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faf43331ed
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Fix segfault in CC
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2023-07-04 01:46:49 +02:00 |
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6a53e44e9b
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Fast MKL on AMD
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2023-07-04 01:43:44 +02:00 |
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06720f3f21
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integer8 in cholesky
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2023-07-04 01:22:12 +02:00 |
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837ec89f1b
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Accelerate Cholesky
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2023-07-03 21:04:50 +02:00 |
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3c7a10934f
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Accelerated Cholesky
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2023-07-03 19:54:00 +02:00 |
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487e85c6ae
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Cholesky OK
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2023-07-03 18:19:31 +02:00 |
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d911f4eee8
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Rewrote Cholesky
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2023-07-03 17:41:34 +02:00 |
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f30ed6bf43
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-07-03 13:53:20 +02:00 |
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eginer
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0b88c8d3c0
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merged with Abdallah
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2023-07-03 11:03:43 +02:00 |
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AbdAmmar
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923b0703bb
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Merge pull request #303 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
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2023-07-03 01:49:00 +02:00 |
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AbdAmmar
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f6d8f326c7
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cycle tc-integ when beta=0
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2023-07-03 00:47:55 +02:00 |
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AbdAmmar
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b39daa53c4
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added keywords for r1 grid
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2023-07-02 21:49:25 +02:00 |
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AbdAmmar
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87b05b798b
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clean in PROVIDERS
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2023-07-02 15:29:21 +02:00 |
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AbdAmmar
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727c70c0fa
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\int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2)
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2023-07-02 00:19:17 +02:00 |
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07e3b199a3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-29 18:53:07 +02:00 |
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e83a1f962e
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Cholesky flag in CCSD
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2023-06-29 18:52:31 +02:00 |
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eginer
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4e1191c536
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-29 18:32:27 +02:00 |
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Emmanuel Giner LCT
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d4b0312414
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removed UGLY NON ASCII CHARACTERS
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2023-06-29 18:31:48 +02:00 |
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Kevin Gasperich
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b593352c0f
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minor fix
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2023-06-28 18:34:34 -05:00 |
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Kevin Gasperich
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56d5843210
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ormas bitmasks
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2023-06-28 18:23:10 -05:00 |
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Kevin Gasperich
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b23b160c4e
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ormas bitmask ezfio
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2023-06-28 14:32:55 -05:00 |
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AbdAmmar
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bd8218a876
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DUMP for TCHint added
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2023-06-28 18:57:41 +02:00 |
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eginer
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041446a250
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-06-28 16:10:33 +02:00 |
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b2393ba88d
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fix typo
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2023-06-26 15:59:30 +02:00 |
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AbdAmmar
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6f0faaccdb
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-24 18:55:45 +02:00 |
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Abdallah Ammar
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b88437b6b3
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minor modif
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2023-06-24 18:54:32 +02:00 |
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AbdAmmar
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49066b2125
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-22 22:07:26 +02:00 |
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Abdallah Ammar
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3940eaeb78
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BI-AO --> BI-MO with DGEMM
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2023-06-22 22:04:57 +02:00 |
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Abdallah Ammar
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5a5071f248
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fixed bug in nucl_aos
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2023-06-22 18:26:52 +02:00 |
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6881a65994
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Fix possible float_of_string: 0.160099927795302-102 error
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2023-06-22 13:34:36 +02:00 |
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eginer
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c3d257c7ac
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added routines to rotate orbitals without touching core orbitals
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2023-06-22 11:58:32 +02:00 |
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AbdAmmar
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45f7d69e70
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-06-21 10:44:45 +02:00 |
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AbdAmmar
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466741259e
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minor modif in non-sym Dav
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2023-06-21 10:44:37 +02:00 |
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AbdAmmar
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fca309a5b2
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Merge pull request #19 from QuantumPackage/dev-stable
Dev stable
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2023-06-20 20:16:16 +02:00 |
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a7cd7ef28e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-06-20 09:50:18 +02:00 |
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Abdallah Ammar
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8c2f6c9485
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minor modif
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2023-06-19 23:57:39 +02:00 |
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