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8ec7d3d170
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new routine to fix GTpp
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2024-09-12 20:10:02 +02:00 |
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Pierre-Francois Loos
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6290634d87
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fix bug in sort_ppRPA
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2024-09-12 17:14:04 +02:00 |
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Pierre-Francois Loos
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ba54a465a7
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Merge branch 'master' of github.com:pfloos/QuAcK
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2024-09-10 16:44:05 +02:00 |
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Pierre-Francois Loos
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66dfcd6ae7
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move orthogonalization matrix
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2024-09-10 16:43:58 +02:00 |
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Abdallah Ammar
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0d8601d0e2
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Davidson refact + add BSEpp@GW kernels (naive version)
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2024-09-10 16:27:49 +02:00 |
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Abdallah Ammar
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bb337206eb
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refactoring in Davidson
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2024-09-10 10:13:50 +02:00 |
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Abdallah Ammar
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178cf40214
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added Davidson for ppLR_RG0T0pp
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2024-09-07 13:59:15 +02:00 |
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Abdallah Ammar
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4a6b95aac7
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added local svd
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2024-09-04 08:22:03 +02:00 |
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0f9846b4f2
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clean up format
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2024-09-01 21:42:10 +02:00 |
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Abdallah Ammar
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20875a51a4
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fixed conf in pCCD
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2024-09-01 14:33:36 +02:00 |
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Abdallah Ammar
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5925fb73bc
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RHF in nOrb representation has been tested
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2024-09-01 13:50:29 +02:00 |
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Abdallah Ammar
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294ff753ac
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few modifs
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2024-08-31 13:30:34 +02:00 |
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AbdAmmar
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eb6e0bcc02
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added non-sym diag with biorthog condition
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2024-08-30 19:10:54 +02:00 |
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Abdallah Ammar
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a4eb01b589
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introduce nBas_MOs in RHF_search
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2024-08-28 19:22:06 +02:00 |
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Abdallah Ammar
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de867f2b54
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introduce nBas_MOs in RHF
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2024-08-28 17:27:46 +02:00 |
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Abdallah Ammar
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567e77dd4a
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ERI dat -> binary
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2024-08-28 15:07:20 +02:00 |
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Abdallah Ammar
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992e3dff4b
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optim in AdAt
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2024-08-21 13:51:12 +02:00 |
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Pierre-Francois Loos
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a2a63862c1
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saving cRHF
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2024-04-22 15:59:02 +02:00 |
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Antoine Marie
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889ad27c20
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fixing nuclear energy
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2023-12-14 10:14:00 +01:00 |
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04c70f18d8
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minimal changes in many files
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2023-12-03 18:47:30 +01:00 |
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19fd073ab9
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fix bug in sort_ppRPA
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2023-11-29 16:20:53 +01:00 |
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d5e7be1500
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fix scf convergence issues in RHF, UHF, ROHF and GHF
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2023-11-17 00:26:44 +01:00 |
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068d88aa06
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modifs print qsGW
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2023-11-09 09:37:21 +01:00 |
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Pierre-Francois Loos
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9fcd61c62e
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exp rot in UHF search as well
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2023-11-07 16:47:34 +01:00 |
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Pierre-Francois Loos
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b794290c96
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fix bug in GHF search
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2023-11-07 16:11:01 +01:00 |
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Pierre-Francois Loos
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66f6890082
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routines for exponential of matrices
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2023-11-07 10:25:52 +01:00 |
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0b892dbe31
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restructuration QuAcK for restricted and unrestricted branches
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2023-10-25 21:38:20 +02:00 |
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Antoine Marie
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ddb24ecf99
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fixing openmp bugs and some warning
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2023-08-21 10:54:33 +02:00 |
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b53a1505be
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remove useless routines in utils
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2023-07-20 22:17:47 +02:00 |
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a2c38aa03b
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remove COHSEX and modify phLR in GW routines
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2023-07-18 14:59:18 +02:00 |
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65ddd8df20
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remove MO.dat
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2023-07-18 09:20:07 +02:00 |
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d93fbcb591
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add optimization in BSE@GW
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2023-07-10 11:36:45 +02:00 |
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989e0b9bd8
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remove qcaml for pyscf
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2023-07-03 14:33:48 +02:00 |
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af5d4f4226
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fixing antoine
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2023-07-02 16:21:14 +02:00 |
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Antoine Marie
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86e9ee3dd6
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change compiler to gfortran and read basis to be compatible with GoDuck.sh
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2023-06-30 16:56:07 +02:00 |
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Antoine Marie
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545b5fb5e2
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trying to fix diverging version
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2023-06-30 16:47:26 +02:00 |
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Antoine Marie
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c74579254d
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save file before pull
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2023-04-20 17:00:34 +02:00 |
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Antoine Marie
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78cefb5759
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fix conflicts
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2023-03-14 14:15:00 +01:00 |
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Antoine Marie
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535b6e2aa2
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modif in utils
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2023-03-14 14:12:43 +01:00 |
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c797967170
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optimize memory in diagonalizations
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2023-03-13 10:14:26 +01:00 |
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733e2794ec
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BeO
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2022-11-29 16:01:02 +01:00 |
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0b56f97398
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update DIIS in HF and qsGW
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2022-11-29 14:47:51 +01:00 |
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2a46cc4617
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remove old methods and options
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2022-11-29 09:54:18 +01:00 |
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21c1ceb975
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fix ACFDT for Tmatrix
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2022-02-03 10:05:58 +01:00 |
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f7718c8ab1
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clean linear response and static BSE2 kernel
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2022-01-31 13:19:42 +01:00 |
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f6270a0ba5
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CID and CISD
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2022-01-04 11:39:33 +01:00 |
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9eca749bce
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qsGW
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2021-06-25 10:19:42 +02:00 |
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ede8862d67
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fix bug in T matrix
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2021-02-16 10:00:01 +01:00 |
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7af5a35157
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bug in makefile debug
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2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
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2020-10-14 15:07:35 +02:00 |
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