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5e508c44e7
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Merge pull request #231 from Ydrnan/qp2_add
fast restore symmetry
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2023-01-17 10:20:18 +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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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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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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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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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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v1j4y
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4b3b6300ef
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Working on obtain I for alpha.
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2022-12-10 11:36:12 +01:00 |
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Peter Reinhardt
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5dcf28bb3a
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Added ordering of psi_det_sorted_bit
continuous-integration/drone/push Build is failing
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2022-12-09 20:06:27 +01:00 |
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eginer
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ee987554e7
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minor modifs
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2022-12-09 18:29:52 +01:00 |
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eginer
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7578ce3450
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added test_int.irp.f
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2022-12-09 18:19:10 +01:00 |
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eginer
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0f64565cc8
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some conflicts fixed
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2022-12-08 17:49:28 +01:00 |
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Emmanuel Giner
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2e94a6b1d8
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Merge pull request #1 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-08 17:46:30 +01:00 |
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eginer
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7ce04cdd6a
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minor modifs
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2022-12-08 17:44:40 +01:00 |
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e9e829daa3
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typo doc rohf
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2022-12-08 15:51:44 +01:00 |
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AbdAmmar
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06a2f32b1d
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fixed bugs + cleaning in TC-SCF DIIS
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2022-12-08 00:35:40 +01:00 |
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050ee3af5d
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Revert sort from C quicksort
continuous-integration/drone/push Build is failing
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2022-12-07 18:19:38 +01:00 |
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d5fb21fe12
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Merge pull request #225 from AbdAmmar/good-dev-tc
Good dev tc
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2022-12-07 18:16:58 +01:00 |
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AbdAmmar
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f2c3c72978
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v0 of DIIS & level shift
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2022-12-07 11:26:34 +01:00 |
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3839f05ba0
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Unused variable
continuous-integration/drone/push Build is failing
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2022-12-07 09:53:48 +01:00 |
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eginer
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5bd7b7ca6b
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added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f
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2022-12-05 12:49:38 +01:00 |
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AbdAmmar
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f6f1ca5fa4
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opt-cg fixed bug
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2022-12-05 01:30:37 +01:00 |
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AbdAmmar
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07c82cc7be
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fixed bug opt-GTOs
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2022-12-05 00:31:24 +01:00 |
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AbdAmmar
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d889e67146
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opt-g added
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2022-12-05 00:08:00 +01:00 |
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v1j4y
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0234e46e1b
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Fixed alphalist.
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2022-12-04 00:25:15 +01:00 |
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eginer
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354ba6cb28
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working on test_int in tc_scf
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2022-12-02 18:35:03 +01:00 |
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f274641c2a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 13:56:50 +01:00 |
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8a41851233
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Merge ssh://dragon.phys.p.lodz.pl:6010/~/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-12-02 12:11:17 +01:00 |
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284abacfdf
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-02 12:07:52 +01:00 |
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Michal Hapka
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1dd14b17e7
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Added pivoted cholesky
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2022-12-02 12:05:22 +01:00 |
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v1j4y
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f79ee5faa8
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Fixed bugs in p q excitations.
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2022-12-02 11:30:05 +01:00 |
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e9166599ad
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added sleep 1 at the end of qp_run
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2022-12-02 11:26:36 +01:00 |
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f8b7ad5516
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Restored -mkl=parallel
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2022-12-01 16:27:47 +01:00 |
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3bf3860ee8
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Added possibility to have FCFLAGS file
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2022-12-01 11:40:20 +01:00 |
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74daac0dfb
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Fix trexio compilation bug
continuous-integration/drone/push Build is failing
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2022-11-30 11:41:18 +01:00 |
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5aaf9b31ba
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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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2022-11-30 10:20:10 +01:00 |
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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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0b27f42c96
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Change coupling parameters ROHF
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2022-11-29 15:24:26 +01:00 |
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5576bb6ccd
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Fixed ProgressBar
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2022-11-29 12:06:24 +01:00 |
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0f1f5a8cdd
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Merging with master
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2022-11-29 11:54:12 +01:00 |
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AbdAmmar
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a11de84bcd
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cycle + vec is slower
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2022-11-26 00:45:10 +01:00 |
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AbdAmmar
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98f9592b8b
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vec Anthony + fixed bugs + cycle
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2022-11-25 23:54:33 +01:00 |
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v1j4y
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6b1c85bec0
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-11-23 13:58:52 +01:00 |
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v1j4y
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677c6a6324
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Remove double comment.
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2022-11-23 13:58:32 +01:00 |
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f2f82d3f0a
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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
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2022-11-23 12:14:55 +01:00 |
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bec30cc258
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Fix radix sort
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2022-11-23 12:14:33 +01:00 |
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vijay
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b5774b0a7c
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Merge branch 'dev' into csf_verified
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2022-11-23 12:13:44 +01:00 |
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v1j4y
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57bb5ed4dd
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Remove orthoqr csf.
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2022-11-23 12:10:22 +01:00 |
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v1j4y
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f2f9b9ffd0
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Working on csf nint.
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2022-11-22 17:56:29 +01:00 |
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v1j4y
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1fbbaf58a5
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Fix iand for csf.
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2022-11-21 17:04:03 +01:00 |
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eginer
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a810457eee
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Merge branch 'good-dev-tc' of https://github.com/QuantumPackage/qp2 into good-dev-tc
continuous-integration/drone/push Build is failing
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2022-11-21 15:33:29 +01:00 |
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eginer
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6ea05c8adc
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minor modifs for complicated cases in tc_scf
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2022-11-21 15:33:02 +01:00 |
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AbdAmmar
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a048f1048a
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fixed conflict
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2022-11-21 14:37:04 +01:00 |
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AbdAmmar
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eb37b83763
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cycle in integ added
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2022-11-21 10:38:42 +01:00 |
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dddd409008
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Vectorizing integrals.
continuous-integration/drone/push Build is failing
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2022-11-21 02:13:43 +01:00 |
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80b01d5947
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Vectorized int2_u2_j1b2
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2022-11-20 23:18:16 +01:00 |
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49cc53e919
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Fixed OpenMP
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2022-11-20 23:07:43 +01:00 |
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86b4ff44d9
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Vectorized int2_grad1u2_grad2u2_j1b2
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2022-11-20 22:50:14 +01:00 |
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768e1ac5d8
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Vectorizing integrals
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2022-11-20 22:29:58 +01:00 |
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76eeade4d5
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Vectorizing integrals
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2022-11-20 19:27:23 +01:00 |
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c1bdfe7e93
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Starting to transpose
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2022-11-20 17:23:07 +01:00 |
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23979d9112
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Added final_grid_points_transp
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2022-11-20 14:47:42 +01:00 |
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b2f79e2581
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Vectorizing numerical integrals
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2022-11-20 14:17:41 +01:00 |
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e3a91d7823
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Merge branch 'good-dev-tc' of github.com:QuantumPackage/qp2 into good-dev-tc
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2022-11-19 17:08:09 +01:00 |
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