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6d590f237f
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fix bug in URPA
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2021-04-01 22:04:23 +02:00 |
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372a1a3b0e
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dipole in UKS
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2021-03-25 11:05:56 +01:00 |
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0f28af6d50
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Vxc in GW
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2021-02-15 17:27:06 +01:00 |
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722d74ae17
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fix KS
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2021-02-14 22:24:52 +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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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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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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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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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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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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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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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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