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58c13e903c
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Merge branch 'dev' of https://github.com/quantumpackage/qp2 into dev
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2023-01-17 11:13:40 +02:00 |
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3d15420fb9
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Configuration for LUMI
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2023-01-17 11:12:54 +02:00 |
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cbf6eeb2ed
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Merge pull request #230 from AbdAmmar/dev
clean fork with + TC stuffs
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2023-01-17 10:11:27 +01:00 |
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17add36bda
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remove error, replace symmetry condition
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2023-01-17 09:49:14 +01:00 |
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0f9b2dbfe4
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fast restore symmetry
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2023-01-17 01:54:58 +01:00 |
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Abdallah Ammar
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92a4e33f8a
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clean fork with + TC stuffs
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2023-01-16 23:36:05 +01:00 |
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7ba01f37b4
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Merge pull request #228 from Ydrnan/qp2_add
continuous-integration/drone/push Build is failing
fix csf
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2023-01-10 12:24:51 +01:00 |
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a3dd019144
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Fixed problem of buffer size in MO transformation
continuous-integration/drone/push Build is failing
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2023-01-09 12:25:03 +01:00 |
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5911d134ef
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Cleaning
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2023-01-09 12:07:41 +01:00 |
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b4f233ae85
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Fixed qp_convert
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2023-01-09 11:00:07 +01:00 |
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1a12e7f308
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Fixed AO normalization problem
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2023-01-09 10:51:12 +01:00 |
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547e6e8823
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fix csf
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2023-01-02 09:28:42 +01:00 |
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4c69fa2010
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Fix csf
continuous-integration/drone/push Build is failing
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2022-12-31 12:50:08 +01:00 |
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9ae324001e
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-12-23 18:31:55 +01:00 |
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aab67a1517
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Fix warning in CSF:
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2022-12-23 18:31:45 +01:00 |
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e7428c50b8
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Fixed Davidson
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2022-12-23 18:31:27 +01:00 |
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Emmanuel Giner
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fe1daab218
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Merge pull request #2 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-22 21:41:37 +01:00 |
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AbdAmmar
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43e9b8c687
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modif in save for TC qmccchem
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2022-12-22 17:53:31 +01:00 |
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AbdAmmar
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2684061402
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merged with MANU
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2022-12-22 14:56:27 +01:00 |
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AbdAmmar
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6c0fb305b9
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Merge branch 'eginer-dev' into good-dev-tc
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2022-12-22 14:53:15 +01:00 |
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AbdAmmar
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c731e5d627
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Fixed Conf
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2022-12-22 14:52:26 +01:00 |
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AbdAmmar
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eee1fe8673
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prep for PR
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2022-12-22 14:42:38 +01:00 |
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AbdAmmar
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3560133e9c
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added explicit PROVIDE in F(3e)
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2022-12-22 00:46:31 +01:00 |
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AbdAmmar
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8eecb342c9
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fixed bug in AO Fock UHF
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2022-12-21 14:10:39 +01:00 |
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eginer
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f7e58e4a63
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added print_hmat and sparse_mat
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2022-12-21 13:54:20 +01:00 |
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AbdAmmar
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76d502bd35
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added UHF Fock matrices
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2022-12-21 00:40:24 +01:00 |
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1529e750ec
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Merge pull request #222 from v1j4y/csf_verified
continuous-integration/drone/push Build is failing
Fix iand csf
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2022-12-20 11:38:21 +01:00 |
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eginer
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a3bc5fd421
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added the computation of 3-e term for energy in open-shell tc_scf
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2022-12-20 00:07:52 +01:00 |
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v1j4y
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4b52bc4a51
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Revert to default diagonalization method.
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2022-12-19 14:05:45 +01:00 |
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v1j4y
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16913557ca
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Fixed bugs. Looks like S=1 Nint>1 is also working.
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2022-12-19 13:56:27 +01:00 |
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v1j4y
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82409885de
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Fixed some bugs in generating alphs.
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2022-12-19 13:55:20 +01:00 |
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v1j4y
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0f600519cb
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Fixed bugs in obtain I.
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2022-12-19 13:54:34 +01:00 |
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v1j4y
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6f86f05e7f
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Removed test code.
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2022-12-19 13:53:55 +01:00 |
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v1j4y
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c3c61d4ba1
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Removed debug print.
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2022-12-19 13:51:55 +01:00 |
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24e813c48b
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-12-17 03:19:01 +01:00 |
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feb55d1e66
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Fixed LIB
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2022-12-17 03:18:58 +01:00 |
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v1j4y
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2e0c96fd6b
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Fixed bug in calculation of Nsomo_J.
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2022-12-16 16:02:00 +01:00 |
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v1j4y
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bc69ac42b1
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restore dimension of alphsIcfg.
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2022-12-16 15:01:13 +01:00 |
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v1j4y
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a6e844ad61
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Looks like CIS is working.
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2022-12-16 13:29:59 +01:00 |
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eginer
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3f0326e6c2
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fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f
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2022-12-16 00:05:51 +01:00 |
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v1j4y
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bb0c3e391c
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Fixed act_bitmask.
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2022-12-15 18:54:47 +01:00 |
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v1j4y
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5622b9790d
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Fixed some bugs. Diagonal energy is OK. Some bugs still present.
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2022-12-15 17:15:30 +01:00 |
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eginer
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0b7c5fcb97
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trying to optimize the most intensive part
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2022-12-14 18:47:32 +01:00 |
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eginer
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a34653b5d1
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improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test
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2022-12-13 18:40:37 +01:00 |
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eginer
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23ec3ba18a
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trying to prune grid points per AO couples
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2022-12-12 16:49:31 +01:00 |
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eginer
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ce79917152
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gain a factor 27 on tc_scf
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2022-12-10 17:40:17 +01:00 |
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v1j4y
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f291078945
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Fixed bug in config CI.
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2022-12-10 17:11:19 +01:00 |
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eginer
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5358bd9a61
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working on the grad squared
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2022-12-10 15:23:50 +01:00 |
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AbdAmmar
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441ed8ee6b
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Merge pull request #4 from eginer/dev
Dev
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2022-12-10 14:20:46 +01:00 |
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AbdAmmar
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d731e31934
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fixed bug in vectorized integ
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2022-12-10 14:14:45 +01:00 |
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