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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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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96621bd038
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adding routines for MBPT vs CC
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2022-09-28 16:09:09 +02:00 |
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69bab74d81
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EE-EOM-CCD
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2022-09-27 16:43:24 +02:00 |
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1f2f6634bb
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DIP- and DEA-EOM-CCD
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2022-09-27 14:07:31 +02:00 |
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68008e5738
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working on ppBSE@GT
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2022-09-09 21:48:50 +02:00 |
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13ed518704
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correct a few bugs in ppBSE
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2022-08-17 16:53:59 +02:00 |
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3acc640eee
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excitation vectors for ppRPA and ppBSE
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2022-08-17 15:52:13 +02:00 |
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68672a74b9
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adding option for ppBSE
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2022-08-17 14:38:00 +02:00 |
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93564f350d
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ppBSE@G0W0
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2022-08-17 14:32:14 +02:00 |
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715c97a1e3
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guess read implementation
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2022-08-16 15:59:15 +02:00 |
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20264ca56c
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fix bug in iterative dynamic correction
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2022-08-15 09:49:57 +02:00 |
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f8880b24e1
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qsUGT still not working
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2022-02-25 11:33:13 +01:00 |
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9f2bb3ba7d
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qsUGT
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2022-02-25 09:40:39 +01:00 |
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cb0054c441
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changed cutoff in ufG0W0
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2022-02-18 16:29:17 +01:00 |
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4ab817e39d
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evUGT working
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2022-02-17 08:51:35 +01:00 |
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31e9911797
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evUGT not working yet
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2022-02-16 22:24:43 +01:00 |
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a878fc6e3b
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UG0T0
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2022-02-16 21:27:35 +01:00 |
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907bb2aa78
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evUGT
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2022-02-16 13:29:22 +01:00 |
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0b4abc2d91
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fix merge
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2022-02-15 20:15:21 +01:00 |
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