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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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b0413b1d13
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clean up CC-S51 functional
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2021-11-24 11:53:25 +01:00 |
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aadf942f83
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curvature corrected functional revisited
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2021-11-24 10:25:48 +01:00 |
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Clotilde Marut
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363bc11fa8
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debugging ind energy for VWN
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2021-11-23 09:17:13 +01:00 |
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Clotilde Marut
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210e4b5e7c
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2021-11-22 22:55:10 +01:00 |
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c379b80eac
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ACFDT for ppRPA
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2021-11-18 13:34:08 +01:00 |
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6f886a61a6
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crossed ring ACFDT
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2021-11-10 22:53:50 +01:00 |
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23d7d83091
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working on ACFDT for T-matrix
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2021-11-10 22:41:40 +01:00 |
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3dfc2c3526
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crossed ring CC and RPA working
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2021-11-10 14:47:26 +01:00 |
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Clotilde Marut
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f8b7cc125d
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Merge branch 'master' of https://github.com/pfloos/QuAcK
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2021-11-10 09:48:53 +01:00 |
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Clotilde Marut
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d2182e22d7
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commit for clotilde weight-dependent functionals
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2021-11-10 09:48:33 +01:00 |
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cec0fe9205
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working on RPA third channel
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2021-11-10 09:42:30 +01:00 |
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e13c9866fb
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fix bug in T matrix
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2021-11-08 16:45:29 +01:00 |
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388db3ca6e
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HF individual energy working
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2021-11-08 09:55:39 +01:00 |
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ac5955ab27
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fix print in CCSD
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2021-11-06 14:36:54 +01:00 |
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52c224416f
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fix problem with threshold
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2021-11-02 11:07:34 +01:00 |
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f95e0d4dfc
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forgot initialization
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2021-11-02 10:57:41 +01:00 |
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dc2f8b054c
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fix bug in individual energies for VWN
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2021-11-01 21:51:02 +01:00 |
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95ae0073ee
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properly included SOSEX (still probably bugged)
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2021-10-26 18:45:49 +02:00 |
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954a33d07f
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fix bug
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2021-10-26 11:42:50 +02:00 |
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