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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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
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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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57003acb75
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faster orthogonalization in ppRPA
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2020-04-13 20:13:38 +02:00 |
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2f835304f7
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evGT
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2020-04-13 14:19:14 +02:00 |
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b96ea676fd
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b4 removing soG0T0
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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
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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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192a6345de
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GIC functional
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2020-04-06 19:40:42 +02:00 |
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5a80b38685
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individual energies for HF
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2020-04-02 09:53:36 +02:00 |
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f39341ab82
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hartree ind energy
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2020-04-01 23:15:57 +02:00 |
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2eddd491bf
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individual energies fixed at fucking last
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2020-04-01 22:59:52 +02:00 |
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e7fa09cbd0
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guess
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2020-03-31 23:33:48 +02:00 |
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196ac67c26
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fix bug in LDA shift
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2020-03-31 22:15:45 +02:00 |
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95e10e2ee8
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correct but in individual energies
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2020-03-31 13:23:28 +02:00 |
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9e8eeb4522
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minor bug
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2020-03-30 23:51:47 +02:00 |
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bbc121c992
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auxiliary energies
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2020-03-30 22:45:05 +02:00 |
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f7fa1de9b3
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shuffle SCF
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2020-03-30 17:50:07 +02:00 |
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e4dcb5fadf
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huckel guess in eDFT
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2020-03-29 21:35:40 +02:00 |
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438a36a82c
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lda centered
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2020-03-29 18:34:09 +02:00 |
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3e72d87adf
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starting implementing B88
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2020-03-28 22:52:45 +01:00 |
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59d798afc9
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fix bug in print energy eDFT
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2020-03-27 20:46:13 +01:00 |
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1b690334d2
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Fix Makefile Thanks toto
|
2020-03-27 10:14:38 +01:00 |
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7763d7d1a0
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makefile
|
2020-03-27 09:04:56 +01:00 |
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4983c8c16b
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core in CC
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2020-03-26 16:57:46 +01:00 |
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f700c431d6
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sort ppRPA
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2020-03-25 21:10:21 +01:00 |
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1b3be7ae89
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numgrid project done
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2020-03-25 13:31:15 +01:00 |
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e3af2bb0aa
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numgrid is workin
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2020-03-25 13:03:31 +01:00 |
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ddb940de48
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debug numgrid
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2020-03-25 12:56:28 +01:00 |
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f6323a55e4
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build and allocate numgrid
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2020-03-25 10:39:45 +01:00 |
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23e752f5d1
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workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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08a4d4e4e9
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spinorbital G0T0 OK
|
2020-03-24 14:55:22 +01:00 |
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5ef788cbc9
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pCCD and ppRPA
|
2020-03-24 12:28:56 +01:00 |
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a8d26d6e36
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numgrid test
|
2020-03-23 17:26:12 +01:00 |
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002e653cbb
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fix bug in eDFT
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2020-03-23 08:53:19 +01:00 |
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6a0bf1f8ce
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DIIS in CCD
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2020-03-22 23:01:36 +01:00 |
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f43cf3f4e4
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debug pCCD
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2020-03-22 15:20:42 +01:00 |
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eee1a1c6b4
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CCD variants
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2020-03-21 22:50:43 +01:00 |
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a985f27142
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BSE in ppRPA
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2020-03-21 21:09:48 +01:00 |
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941ab79dc1
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numgrid
|
2020-03-21 16:31:39 +01:00 |
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97d5958add
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GF clean up
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2020-03-19 10:59:20 +01:00 |
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5f75ec478b
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GF clean up
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2020-03-19 10:33:56 +01:00 |
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bcbeba2a7c
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GF clean up
|
2020-03-19 10:21:18 +01:00 |
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d0020765fc
|
moved Cx in parameters
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2020-03-18 16:06:29 +01:00 |
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404746ad04
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LIM
|
2020-03-18 11:10:21 +01:00 |
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2fdc2b2978
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print energies
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2020-03-18 07:29:54 +01:00 |
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a5163dbbcb
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Debug in progress
|
2020-03-17 22:39:04 +01:00 |
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862b34099a
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more examples
|
2020-03-17 21:34:59 +01:00 |
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871f11ef40
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eLDA correlation potential under work
|
2020-03-17 11:50:05 +01:00 |
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ddc92cfd81
|
DD eLDA
|
2020-03-17 11:29:20 +01:00 |
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0667c8c5fd
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individual energies for lda correlation
|
2020-03-16 23:28:56 +01:00 |
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f1b681b90a
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commit b4 removing LZ routines
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2020-03-16 22:08:04 +01:00 |
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642a217564
|
restricted formalism
|
2020-03-15 22:37:40 +01:00 |
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3502e5729e
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workin on restricted
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2020-03-15 16:29:43 +01:00 |
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f8bdfb1ceb
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R and U density matrices
|
2020-03-15 14:33:53 +01:00 |
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6cff7ad77a
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starting modifying code for clotilde
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2020-03-15 08:23:01 +01:00 |
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0be0d5d8c3
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revive eDFT code
|
2020-03-14 23:00:44 +01:00 |
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6b7ebf8158
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clean up ACFDT
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2020-03-13 10:25:20 +01:00 |
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150b669953
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check BSE
|
2020-03-13 09:49:08 +01:00 |
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24a6cfab90
|
moar clean up
|
2020-03-13 09:18:18 +01:00 |
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fc73914faa
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graphical GW
|
2020-03-12 15:04:16 +01:00 |
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c8855d8aed
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more clean up
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2020-03-11 17:55:42 +01:00 |
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63e6be3b2c
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BSE clean up
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2020-03-11 16:41:20 +01:00 |
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08d97376f2
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ppRPA orlando orthogonalization
|
2020-03-07 08:58:50 +01:00 |
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c71ccda4df
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experimenting with QP_roots
|
2020-02-12 21:44:35 +01:00 |
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b09cff2ff7
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QP solutions
|
2020-02-12 12:25:24 +01:00 |
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af17fb153f
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RPAx
|
2020-01-28 09:00:11 +01:00 |
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395da84680
|
clean up
|
2020-01-25 15:49:09 +01:00 |
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9e3c3f9c89
|
eta in linear response
|
2020-01-23 21:22:41 +01:00 |
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76aa00962d
|
nS
|
2020-01-22 09:20:18 +01:00 |
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31a159f47a
|
examples
|
2020-01-17 17:35:40 +01:00 |
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22d83c824f
|
new files
|
2020-01-17 15:31:38 +01:00 |
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1d9eb104a6
|
clean up
|
2020-01-17 13:45:02 +01:00 |
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e01a34d6ba
|
RPAx AC vs Tr
|
2020-01-16 23:13:47 +01:00 |
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8dfd69db80
|
exchange kernel
|
2020-01-16 21:39:00 +01:00 |
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4607acc649
|
clean up
|
2020-01-15 22:29:43 +01:00 |
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4f37593b5e
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bug fix
|
2020-01-15 09:52:37 +01:00 |
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43a4ed34c2
|
looking for a bug
|
2020-01-14 22:56:20 +01:00 |
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c2ac210e4c
|
create BSE standalone routine
|
2020-01-14 21:27:34 +01:00 |
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3ebcd29b19
|
GW AC
|
2020-01-14 16:36:11 +01:00 |
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51016fd5c1
|
clean up + AC
|
2020-01-14 14:44:01 +01:00 |
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c6ec8f91e9
|
RPA and ACRPA
|
2020-01-13 23:08:03 +01:00 |
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3246143355
|
Ec AC
|
2020-01-08 10:17:19 +01:00 |
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1acf76b156
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remove ERI copy in qsGW
|
2019-10-30 10:31:05 +01:00 |
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72abe8a4f6
|
bug
|
2019-10-28 16:34:09 +01:00 |
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fb4251e419
|
COHSEX done and debugged
|
2019-10-24 08:07:31 +02:00 |
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8c2b2f5e86
|
spinorb Tmatrix
|
2019-10-23 08:22:36 +02:00 |
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877f78f1a5
|
T-matrix in spinorbitals
|
2019-10-22 23:03:01 +02:00 |
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c22278f497
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singlet and triplet G0T0
|
2019-10-20 08:18:58 +02:00 |
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8e07edaae0
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G0T0 bug and clean up
|
2019-10-18 23:16:37 +02:00 |
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6ca20e2ea3
|
T matrix *might* be working
|
2019-10-17 22:07:41 +02:00 |
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6e3abd8927
|
starting G0T0
|
2019-10-16 18:14:47 +02:00 |
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3c848e9244
|
ppRPA done
|
2019-10-15 23:20:43 +02:00 |
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0c6f1ee7d5
|
ppRPA done
|
2019-10-15 23:13:00 +02:00 |
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f8a9321cf0
|
pp-RPA starting to be OK
|
2019-10-15 17:56:27 +02:00 |
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b3f376a81b
|
debug ppRPA
|
2019-10-07 22:31:45 +02:00 |
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a5047e9b1a
|
T-matrix self-energy
|
2019-10-06 22:35:36 +02:00 |
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6ca04d4b44
|
pp-RPA
|
2019-10-06 20:08:38 +02:00 |
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9926f50ef4
|
new keyword for ppRPA
|
2019-10-05 23:32:17 +02:00 |
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883a07db16
|
huckel guess and ppRPA
|
2019-10-05 22:06:25 +02:00 |
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55f7bffd76
|
fix bug in evGW for BSE Ec
|
2019-10-01 14:53:36 +02:00 |
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bf43db038e
|
done
|
2019-09-26 22:46:32 +02:00 |
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5871d6fad3
|
stupid big in qsGW BSE
|
2019-09-26 21:43:06 +02:00 |
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