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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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60c55aa94a
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dfac
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2020-10-14 08:41:01 +02:00 |
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5b62486bf7
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fix ninja
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2020-10-14 08:22:48 +02:00 |
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1b93413299
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dfac
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2020-10-13 21:22:56 +02:00 |
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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +02:00 |
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73e6c58852
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S^2 spin flip almost OK
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2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +02:00 |
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c15ea00351
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CIS(D) sligntly faster
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2020-10-02 13:42:21 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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2a498658b3
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major modification for makefiles
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2020-09-30 00:10:57 +02:00 |
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0e9edb30d2
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oscillator strength and dipole integrals
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2020-09-28 21:25:25 +02:00 |
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11949b84bc
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update UGW
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2020-09-21 16:54:38 +02:00 |
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2142a13bda
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update eDFT
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2020-09-15 10:40:51 +02:00 |
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a02bebdd88
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iterative dynamic correction for BSE
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2020-05-21 16:13:52 +02:00 |
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2b0244e010
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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f700c431d6
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sort ppRPA
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2020-03-25 21:10:21 +01:00 |
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23e752f5d1
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workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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31a159f47a
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examples
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2020-01-17 17:35:40 +01:00 |
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1d9eb104a6
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clean up
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2020-01-17 13:45:02 +01:00 |
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1acf76b156
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remove ERI copy in qsGW
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2019-10-30 10:31:05 +01:00 |
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72abe8a4f6
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bug
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2019-10-28 16:34:09 +01:00 |
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877f78f1a5
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T-matrix in spinorbitals
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2019-10-22 23:03:01 +02:00 |
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