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da8c1c691e
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B3LYP works
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2021-02-14 21:54:10 +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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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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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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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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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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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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f3e7222e49
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looking for a bug
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2020-07-04 14:32:06 +02:00 |
|
Clotilde Marut
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22dda9af8b
|
minor modifications
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2020-07-04 13:19:45 +02:00 |
|
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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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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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
|
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
|
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
|
2020-03-30 23:51:47 +02:00 |
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bbc121c992
|
auxiliary energies
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2020-03-30 22:45:05 +02:00 |
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