Clotilde Marut
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2c86a41d0d
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safety commit
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2022-01-06 11:18:07 +01:00 |
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310f4ab132
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problem print HOMO/LUMO
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2022-01-06 10:23:48 +01:00 |
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3ecf94bbc9
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debugging BSE@GT
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2022-01-05 12:46:59 +01:00 |
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f6270a0ba5
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CID and CISD
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2022-01-04 11:39:33 +01:00 |
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3cf1159cf0
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unrestricted boolean in QuAcK
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2022-01-02 17:14:10 +01:00 |
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c7d353de18
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rename files in GT
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2022-01-02 10:25:19 +01:00 |
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97c274a4f1
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rename files in GT
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2022-01-02 10:24:30 +01:00 |
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d6ee3863da
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ppURPA
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2021-12-31 12:49:13 +01:00 |
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2a5d6892b8
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BSE@GT potentially correct
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2021-12-21 13:49:41 +01:00 |
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de2c45ab70
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fix bug
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2021-12-17 15:42:16 +01:00 |
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cdf7148606
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renormalized GT
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2021-12-17 13:51:12 +01:00 |
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02f7a03385
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regularized GF2
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2021-12-17 13:36:26 +01:00 |
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203ce9541c
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regularized GW
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2021-12-17 11:41:40 +01:00 |
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Clotilde Marut
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187c8a791c
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Merge branch 'master' of github.com:pfloos/quack
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2021-12-16 21:43:35 +01:00 |
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Clotilde Marut
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2b58358681
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eDFT code OK
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2021-12-16 21:42:58 +01:00 |
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d24b729fc3
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regularized GW
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2021-12-16 15:19:44 +01:00 |
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a64bdce3c4
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regularized GW
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2021-12-16 14:47:13 +01:00 |
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50d22777e9
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regularized MP2
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2021-12-16 14:25:09 +01:00 |
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e006fb5a01
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regularized MP2
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2021-12-16 14:24:02 +01:00 |
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55187b39c4
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ppURPA updates
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2021-12-16 12:28:28 +01:00 |
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5d5824ce14
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ppURPA
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2021-12-15 11:41:06 +01:00 |
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fcf46af600
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modif QuAcK for ppURPA
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2021-12-13 14:30:49 +01:00 |
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3d3806da64
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ppURPA
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2021-12-13 14:28:05 +01:00 |
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1dfee1e9fa
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set Fermi energy to zero in pp
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2021-12-13 11:40:16 +01:00 |
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1de6de072e
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Ncentered version of DD
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2021-12-07 09:57:09 +01:00 |
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11703f2706
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fix bug in LZc
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2021-12-07 09:44:27 +01:00 |
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20dc79e533
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fix bug in LZc
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2021-12-07 09:41:14 +01:00 |
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bbe1c4b2ff
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fix N-centered
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2021-12-06 15:27:39 +01:00 |
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Clotilde Marut
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c14f6c9aa1
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CC modifs
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2021-12-06 10:03:28 +01:00 |
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c90c95e03d
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OK with eDFT
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2021-12-01 11:18:12 +01:00 |
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df0ee9e46f
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OK with eDFT
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2021-12-01 11:17:48 +01:00 |
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13185c8b64
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individual energies are working
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2021-12-01 10:54:51 +01:00 |
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1b6e7e9e0f
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looking for bug
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2021-11-30 13:43:37 +01:00 |
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f1bb7b3d86
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more clean up
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2021-11-30 09:37:53 +01:00 |
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bde367c451
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more clean up
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2021-11-30 09:36:22 +01:00 |
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f00215d9ad
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more clean up
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2021-11-30 09:35:04 +01:00 |
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c711a7e216
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remove R subroutines and GOK
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2021-11-30 09:30:55 +01:00 |
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e3b7f70025
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removed restricted routines
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2021-11-30 09:30:09 +01:00 |
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9078568db5
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add hartree energy and potential
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2021-11-30 09:29:50 +01:00 |
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329209cf9c
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commit before removing restricted obselete routines
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2021-11-30 09:29:23 +01:00 |
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bd8e827c1c
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individual energies seems to work
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2021-11-29 23:33:35 +01:00 |
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b9cf1fe6d5
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individual energies seems to work
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2021-11-29 23:32:49 +01:00 |
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851ac5eb46
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removing aCC_w
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2021-11-29 13:21:45 +01:00 |
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ed05965399
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commit b4 indiv energy
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2021-11-29 13:11:01 +01:00 |
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Clotilde Marut
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73f1ffaad3
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CC functional
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2021-11-25 17:45:48 +01:00 |
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Clotilde Marut
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83a4e2f68b
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2021-11-24 14:09:29 +01:00 |
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e3f00248ee
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fix bug for Ncentered
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2021-11-24 14:09:12 +01:00 |
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Clotilde Marut
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f2021412fb
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2021-11-24 13:06:49 +01:00 |
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1f0d426570
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fixing bug in memory allocation
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2021-11-24 13:06:46 +01:00 |
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Clotilde Marut
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de622d7e0e
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resolving pull issue
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2021-11-24 13:05:14 +01:00 |
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