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
|
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
|
-w
|
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)
|
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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b72a23fc98
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BSE2
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2020-06-01 17:30:02 +02:00 |
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96207d9c58
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problem minus sign solved
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2020-06-01 17:14:42 +02:00 |
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030435f90c
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non dTDA
|
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
|
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
|
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
|
lr from Toto
|
2020-04-14 15:59:34 +02:00 |
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5441aa845a
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bug print
|
2020-04-13 23:05:19 +02:00 |
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8433bf9281
|
bug print
|
2020-04-13 22:56:49 +02:00 |
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57003acb75
|
faster orthogonalization in ppRPA
|
2020-04-13 20:13:38 +02:00 |
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2f835304f7
|
evGT
|
2020-04-13 14:19:14 +02:00 |
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b96ea676fd
|
b4 removing soG0T0
|
2020-04-13 11:33:48 +02:00 |
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ca2186bc6f
|
remove GIC print
|
2020-04-09 21:58:10 +02:00 |
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4587d3ff5c
|
update stretched H2
|
2020-04-09 14:31:50 +02:00 |
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e11d1a94dd
|
GIC functional working
|
2020-04-06 23:34:49 +02:00 |
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614bf19a9c
|
B88 for ensemble starting implementation
|
2020-04-06 22:27:13 +02:00 |
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|
192a6345de
|
GIC functional
|
2020-04-06 19:40:42 +02:00 |
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5a80b38685
|
individual energies for HF
|
2020-04-02 09:53:36 +02:00 |
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|
f39341ab82
|
hartree ind energy
|
2020-04-01 23:15:57 +02:00 |
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2eddd491bf
|
individual energies fixed at fucking last
|
2020-04-01 22:59:52 +02:00 |
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|
e7fa09cbd0
|
guess
|
2020-03-31 23:33:48 +02:00 |
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|
196ac67c26
|
fix bug in LDA shift
|
2020-03-31 22:15:45 +02:00 |
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95e10e2ee8
|
correct but in individual energies
|
2020-03-31 13:23:28 +02:00 |
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|
9e8eeb4522
|
minor bug
|
2020-03-30 23:51:47 +02:00 |
|
|
|
bbc121c992
|
auxiliary energies
|
2020-03-30 22:45:05 +02:00 |
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|
|
f7fa1de9b3
|
shuffle SCF
|
2020-03-30 17:50:07 +02:00 |
|
|
|
e4dcb5fadf
|
huckel guess in eDFT
|
2020-03-29 21:35:40 +02:00 |
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|
|
438a36a82c
|
lda centered
|
2020-03-29 18:34:09 +02:00 |
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|
3e72d87adf
|
starting implementing B88
|
2020-03-28 22:52:45 +01:00 |
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|
59d798afc9
|
fix bug in print energy eDFT
|
2020-03-27 20:46:13 +01:00 |
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|
1b690334d2
|
Fix Makefile Thanks toto
|
2020-03-27 10:14:38 +01:00 |
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|
7763d7d1a0
|
makefile
|
2020-03-27 09:04:56 +01:00 |
|
|
|
4983c8c16b
|
core in CC
|
2020-03-26 16:57:46 +01:00 |
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|
f700c431d6
|
sort ppRPA
|
2020-03-25 21:10:21 +01:00 |
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|
1b3be7ae89
|
numgrid project done
|
2020-03-25 13:31:15 +01:00 |
|
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|
e3af2bb0aa
|
numgrid is workin
|
2020-03-25 13:03:31 +01:00 |
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|
ddb940de48
|
debug numgrid
|
2020-03-25 12:56:28 +01:00 |
|
|
|
f6323a55e4
|
build and allocate numgrid
|
2020-03-25 10:39:45 +01:00 |
|
|
|
23e752f5d1
|
workin on numgrid
|
2020-03-25 09:48:58 +01:00 |
|
|
|
08a4d4e4e9
|
spinorbital G0T0 OK
|
2020-03-24 14:55:22 +01:00 |
|
|
|
5ef788cbc9
|
pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
|
|
|
a8d26d6e36
|
numgrid test
|
2020-03-23 17:26:12 +01:00 |
|
|
|
002e653cbb
|
fix bug in eDFT
|
2020-03-23 08:53:19 +01:00 |
|
|
|
6a0bf1f8ce
|
DIIS in CCD
|
2020-03-22 23:01:36 +01:00 |
|
|
|
f43cf3f4e4
|
debug pCCD
|
2020-03-22 15:20:42 +01:00 |
|
|
|
eee1a1c6b4
|
CCD variants
|
2020-03-21 22:50:43 +01:00 |
|
|
|
a985f27142
|
BSE in ppRPA
|
2020-03-21 21:09:48 +01:00 |
|
