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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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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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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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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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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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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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6da5afae6d
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BSE2 iterative
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2020-06-17 14:32:37 +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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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
|
2020-06-03 12:46:26 +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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030435f90c
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non dTDA
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2020-06-01 11:35:17 +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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629a166e03
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beyond TDA for dynamic BSE
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2020-05-20 16:49:16 +02:00 |
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0c6153de3f
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beyond TDA for dynamic BSE
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2020-05-20 16:46:07 +02:00 |
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61832f1259
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GW gap warning and antiresonnant term
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2020-05-15 13:08:07 +02:00 |
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431eab634d
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saving eDFT
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2020-05-05 16:45:10 +02:00 |
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d91631f73f
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Done with 3st ensemble
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2020-04-27 23:04:00 +02:00 |
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2ce6b12854
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Three-state extension and MOM
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2020-04-26 23:17:27 +02:00 |
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54a938a909
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switch to eDFT
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2020-04-26 16:07:45 +02:00 |
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01e9f785c2
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dynamic screening in BSE
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2020-04-23 23:13:15 +02:00 |
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a2c2eb32b5
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dynamic correction
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2020-04-22 00:39:52 +02:00 |
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13b170fc2f
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star implementation of CISD
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2020-04-20 12:28:19 +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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a0b8383971
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correct bug in evGW
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2020-04-15 09:34:41 +02:00 |
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b5e4ded668
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cleaning ppRPA
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2020-04-15 08:53:02 +02:00 |
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cfc910fb26
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lr from Toto
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2020-04-14 15:59:34 +02:00 |
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5441aa845a
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bug print
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2020-04-13 23:05:19 +02:00 |
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8433bf9281
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bug print
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2020-04-13 22:56:49 +02:00 |
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2f835304f7
|
evGT
|
2020-04-13 14:19:14 +02:00 |
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b96ea676fd
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b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
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ca2186bc6f
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remove GIC print
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2020-04-09 21:58:10 +02:00 |
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4587d3ff5c
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update stretched H2
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2020-04-09 14:31:50 +02:00 |
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e11d1a94dd
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GIC functional working
|
2020-04-06 23:34:49 +02:00 |
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614bf19a9c
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B88 for ensemble starting implementation
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2020-04-06 22:27:13 +02:00 |
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