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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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4334ce3ee6
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missing files
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2023-06-30 19:17:35 +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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a8a8218798
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ok with ehGT
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2023-06-29 20:46:47 +02:00 |
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3bab883de1
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missing file
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2023-06-29 18:56:01 +02:00 |
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f5d6971e1f
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experimental files
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2023-06-29 18:54:00 +02:00 |
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Antoine Marie
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552005f910
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dgemm instead of matmul for nVV matrix multiplication in sort_ppRPA.f90
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2023-06-14 16:53:16 +02:00 |
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Antoine Marie
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3941db73e3
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fix conflict, nuclear energy fixed in previous commit
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2023-04-20 17:03:23 +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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fe8768470d
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remove in QuAcK
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2023-04-12 22:30:28 +02:00 |
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0746f2110a
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corrected
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2023-04-12 22:30:06 +02:00 |
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f998fb3a13
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remove self-screening correction
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2023-04-12 22:29:10 +02:00 |
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6515773839
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bug in ufGW and ufG0W0
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2023-04-12 21:41:30 +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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1b0eaf2fba
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add SRG in input
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2023-03-14 14:13:33 +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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Antoine Marie
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7598446ed8
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openMP for GW bis
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2023-03-14 14:12:19 +01:00 |
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Antoine Marie
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3a80069009
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openMP for GW
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2023-03-14 14:11:54 +01:00 |
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Antoine Marie
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01b0a4d823
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add SRG files
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2023-03-14 14:11:01 +01:00 |
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Antoine Marie
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616d6747e6
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matrix multiplication for the AOtoMO transformation
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2023-03-14 14:09:07 +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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a1b4abf10a
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fix bug in BSE2@GW
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2023-03-13 10:10:40 +01:00 |
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239aef1120
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-01-23 10:34:07 +01:00 |
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0e32c9c65c
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missing parameter in MP2 call was preventing qsGF2 from running
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2023-01-23 10:12:44 +01:00 |
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ab6a8c7357
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fix reg in MP2
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2023-01-12 10:20:12 +01:00 |
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e41097e8c2
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reversing loops in HF
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2022-12-10 09:03:28 +01:00 |
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b450829846
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Merge branch 'master' of github.com:pfloos/QuAcK
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2022-12-08 15:07:03 +01:00 |
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8c1dcd96e1
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change ordering of some loop to increase speed of qsGW
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2022-12-08 15:06:18 +01:00 |
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c130e3a352
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fix bug in CCGW
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2022-12-06 09:15:32 +01:00 |
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ab2857b377
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warning for FCI NYI
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2022-12-01 09:45:30 +01:00 |
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bdbd201d6c
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remove MP2F12
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2022-12-01 09:42:23 +01:00 |
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196e4c917a
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introduce SRG regularizer in GF, GW, and GT and add option for reg MP2
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2022-11-30 17:18:51 +01:00 |
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597c4a9885
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getting rid of G0W and GW0
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2022-11-30 16:41:43 +01:00 |
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61b9b9472c
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getting rid of G0W and GW0
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2022-11-30 16:41:19 +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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f549c62d5c
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2T geometry
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2022-11-29 14:50:23 +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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76a3b9cfff
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SRG qsGW
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2022-11-29 12:11:09 +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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16fe319ef3
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remove obselete routines
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2022-11-29 09:35:50 +01:00 |
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99aa500483
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missing files for BSE2@GW
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2022-11-28 15:21:05 +01:00 |
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d2082f55f8
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implementation of BSE2@GW
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2022-11-28 15:05:29 +01:00 |
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5a561e0ed9
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update eDFT module
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2022-11-28 10:52:06 +01:00 |
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c3ee45b504
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fix def2-tzvp*
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2022-11-08 15:40:23 +01:00 |
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68d95544ae
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clean up QuAcK
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2022-11-08 15:38:46 +01:00 |
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b5499435ae
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numgrid install problem
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2022-10-20 16:20:59 +02:00 |
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37030fe797
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CCGW
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2022-10-13 21:20:37 +02:00 |
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f9497363b2
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CCGW
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2022-09-29 16:01:02 +02:00 |
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