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05acc90332
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working on structure eDFT code
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2021-02-13 23:09:52 +01:00 |
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0271024041
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fix bug
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2021-02-13 22:49:15 +01:00 |
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692962fac2
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fix bug
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2021-02-13 22:48:32 +01:00 |
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337e801ecd
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LYP done
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2021-02-13 22:31:46 +01:00 |
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e505d6d1a2
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potential for LYP done
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2021-02-13 16:06:38 +01:00 |
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d2b3d338a2
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working on LYP potential
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2021-02-12 22:34:20 +01:00 |
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44dfbef766
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OK with GGA exchange functionals
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2021-02-12 16:47:40 +01:00 |
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a97b1881b7
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OK for PBE and G96 exchange
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2021-02-12 10:41:01 +01:00 |
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5dd286aa43
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PBE exchange
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2021-02-11 22:32:48 +01:00 |
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96e3dfe5e0
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guess mix in eDFT
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2021-01-31 23:24:25 +01:00 |
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e1bb48eac8
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fix eDFT for fractional spin
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2021-01-26 21:28:05 +01:00 |
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bf7cc8dada
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clean up
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2020-10-14 23:31:14 +02:00 |
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7af5a35157
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bug in makefile debug
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2020-10-14 16:02:09 +02:00 |
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96254cd22d
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remove examples dir
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2020-10-14 15:07:35 +02:00 |
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bad6a5a51f
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merge eDFT in QuAcK
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2020-10-14 09:44:03 +02:00 |
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cb2f4bc24b
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remove old dft grid
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2020-10-14 09:27:42 +02:00 |
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92ba237c47
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rm xcinfo
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2020-10-13 20:59:41 +02:00 |
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a5bd9c218b
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ninja
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2020-10-13 13:44:24 +02:00 |
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c15ea00351
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CIS(D) sligntly faster
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2020-10-02 13:42:21 +02:00 |
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69a0b5193d
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slow CIS(D) correction (in spinorbital basis)
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2020-10-01 23:05:23 +02:00 |
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680f4cb0e2
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debugging sf
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2020-09-30 09:59:18 +02:00 |
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2a498658b3
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major modification for makefiles
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2020-09-30 00:10:57 +02:00 |
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2ea01fd77e
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scaling N-centered
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2020-09-29 11:47:18 +02:00 |
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Clotilde Marut
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a96719d0c2
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scaling of N-centered
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2020-09-29 09:43:01 +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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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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253058056b
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fix correlation individual energies
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2020-07-08 11:57:04 +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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b70c4e1f7a
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more structure in the code
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2020-07-06 20:57:27 +02:00 |
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ec22768aa8
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still cleaning up
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2020-07-06 15:43:18 +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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b5f7e5e6c9
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testing some modifications
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2020-07-06 12:19:49 +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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09d3b39e63
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modifications for the parameters of the weight-dependent functionnals
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2020-07-02 18:49:42 +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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