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2a6f83dbf9
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UBSE
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2020-09-22 22:13:51 +02:00 |
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282cbcb517
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UG0W0 OK
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2020-09-22 15:32:26 +02:00 |
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1d3e156838
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UGW under progress
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2020-09-21 23:04:26 +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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26cec28a31
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UMP2
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2020-09-18 13:52:35 +02:00 |
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eb82dd2d67
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fix homo and lumo
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2020-09-15 11:18:24 +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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Clotilde Marut
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65ca5214b6
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occnum
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2020-09-11 11:55:04 +02:00 |
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Clotilde Marut
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dbb560f77a
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fixed the allocate problem for occnum
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2020-08-04 12:30:52 +02:00 |
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Clotilde Marut
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a4870ed165
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added choice of exchange coefficient and choice of N-centered in the input file
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2020-08-02 13:09:30 +02:00 |
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Clotilde Marut
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e068aab977
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added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options
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2020-08-01 11:45:17 +02:00 |
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Clotilde Marut
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9f34d27502
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fixed the wrong-spin removal/addition problem
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2020-07-26 17:56:25 +02:00 |
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Clotilde Marut
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d1c24948dd
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correction of EA sign and added Fundamental Gap in the print
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2020-07-09 10:44:19 +02:00 |
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b82cbc5c87
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scan w
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2020-07-08 13:52:24 +02:00 |
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467fa5d08c
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fix correlation keywords
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2020-07-08 11:26:47 +02:00 |
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91a0120eee
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fix problem with individual energies
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2020-07-08 10:55:03 +02:00 |
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cd781a1e11
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HF works
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2020-07-06 21:27:28 +02:00 |
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1e428400c4
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scan w for cloclo
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2020-07-06 16:07:22 +02:00 |
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2c2f02d701
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clean up
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2020-07-06 15:42:21 +02:00 |
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Clotilde Marut
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372ccd2e4e
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still looking for some bug
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2020-07-05 19:04:08 +02:00 |
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f3e7222e49
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looking for a bug
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2020-07-04 14:32:06 +02:00 |
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Clotilde Marut
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22dda9af8b
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minor modifications
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2020-07-04 13:19:45 +02:00 |
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Clotilde Marut
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0d78b5195c
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exchange CC parameters modifications in read_options for all methods
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2020-07-03 11:00:49 +02:00 |
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Clotilde Marut
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e8d4938fe5
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more modifications in the final print for eDFT_UKS
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2020-07-02 22:15:29 +02:00 |
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Clotilde Marut
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c081a2664a
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starting modifying code for parameters of CC functional
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2020-07-02 15:40:30 +02:00 |
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Clotilde Marut
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1753f4190d
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clean up unrestricted
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2020-07-02 14:27:38 +02:00 |
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04d1d790f8
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starting working on fundamental gap with cloclo
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2020-06-23 15:59:19 +02:00 |
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936638cc17
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fix another mismatch in options
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2020-06-18 08:47:51 +02:00 |
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aab7acc4c0
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BSE add file
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2020-06-17 22:46:38 +02:00 |
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a61fd351f9
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fix option mismatch
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2020-06-17 22:10:08 +02:00 |
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6da5afae6d
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BSE2 iterative
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2020-06-17 14:32:37 +02:00 |
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9bde47178d
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BSE2
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2020-06-16 23:40:21 +02:00 |
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4569e15744
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new options
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2020-06-16 14:02:14 +02:00 |
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9a2244bd9b
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more clean up
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2020-06-15 23:04:07 +02:00 |
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69e8bdd49c
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new options for dBSE
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2020-06-14 21:20:01 +02:00 |
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ddd1e79643
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remove comments in ACFDT
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2020-06-14 20:51:02 +02:00 |
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f227247f42
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evDyn
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2020-06-14 15:09:33 +02:00 |
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f7e90a9f99
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spin in W
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2020-06-14 13:04:16 +02:00 |
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84e01bfcb6
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-w
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2020-06-11 15:36:16 +02:00 |
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b6bbeb3f3b
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fix bug in BSE triplet
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2020-06-09 21:24:37 +02:00 |
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fdaf483399
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fix bug
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2020-06-06 21:34:39 +02:00 |
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d473dd79fa
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BSE2
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2020-06-06 08:48:04 +02:00 |
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769f4e9221
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(1)
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2020-06-05 22:34:32 +02:00 |
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986caedeac
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clean dBSE code
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2020-06-04 22:40:14 +02:00 |
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2d02a4b694
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new basis
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2020-06-04 13:08:31 +02:00 |
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e4ce9dd9ba
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stop
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2020-06-03 12:46:26 +02:00 |
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8fd57515cc
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bug fix evGF2
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2020-06-03 12:24:38 +02:00 |
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4b3bb88b84
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clean up GF
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2020-06-03 12:06:16 +02:00 |
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ea78befb4f
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BSE2 debug done
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2020-06-02 22:36:56 +02:00 |
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29294ef5a4
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BSE almost done
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2020-06-01 22:01:21 +02:00 |
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