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0b56f97398
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update DIIS in HF and qsGW
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2022-11-29 14:47:51 +01:00 |
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2a46cc4617
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remove old methods and options
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2022-11-29 09:54:18 +01:00 |
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21c1ceb975
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fix ACFDT for Tmatrix
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2022-02-03 10:05:58 +01:00 |
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f7718c8ab1
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clean linear response and static BSE2 kernel
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2022-01-31 13:19:42 +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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9eca749bce
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qsGW
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2021-06-25 10:19:42 +02:00 |
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ede8862d67
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fix bug in T matrix
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2021-02-16 10:00:01 +01:00 |
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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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60c55aa94a
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dfac
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2020-10-14 08:41:01 +02:00 |
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5b62486bf7
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fix ninja
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2020-10-14 08:22:48 +02:00 |
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1b93413299
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dfac
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2020-10-13 21:22:56 +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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73e6c58852
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S^2 spin flip almost OK
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2020-10-05 23:00:56 +02:00 |
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3d2ca7529f
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spin flip for CIS and TDHF almost done
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2020-10-05 16:58:19 +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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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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0e9edb30d2
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oscillator strength and dipole integrals
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2020-09-28 21:25:25 +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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2142a13bda
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update eDFT
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2020-09-15 10:40:51 +02:00 |
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a02bebdd88
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iterative dynamic correction for BSE
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2020-05-21 16:13:52 +02:00 |
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2b0244e010
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RS in GW
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2020-04-16 17:02:01 +02:00 |
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f700c431d6
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sort ppRPA
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2020-03-25 21:10:21 +01:00 |
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23e752f5d1
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workin on numgrid
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2020-03-25 09:48:58 +01:00 |
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31a159f47a
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examples
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2020-01-17 17:35:40 +01:00 |
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1d9eb104a6
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clean up
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2020-01-17 13:45:02 +01:00 |
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1acf76b156
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remove ERI copy in qsGW
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2019-10-30 10:31:05 +01:00 |
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72abe8a4f6
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bug
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2019-10-28 16:34:09 +01:00 |
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877f78f1a5
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T-matrix in spinorbitals
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2019-10-22 23:03:01 +02:00 |
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f8a9321cf0
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pp-RPA starting to be OK
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2019-10-15 17:56:27 +02:00 |
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c477b848ac
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basis correction
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2019-07-09 16:17:10 +02:00 |
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bd44ad4ffb
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correcting bug in read_integrals
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2019-05-08 08:59:26 +02:00 |
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ad3d77cda6
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adding files
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2019-05-07 22:57:57 +02:00 |
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ce7d0118ab
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sph ready
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2019-05-07 22:55:36 +02:00 |
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a963b22293
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debugging
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2019-04-29 09:43:33 +02:00 |
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a03e011301
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sph ready
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2019-04-24 15:33:04 +02:00 |
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042d6ac8ff
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fix CC
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2019-04-19 10:31:14 +02:00 |
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deb5144161
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sph int
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2019-04-18 23:22:23 +02:00 |
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881220a97f
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fix DIIS in GW
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2019-04-01 15:53:39 +02:00 |
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89494730fa
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Fix dummy atom X
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2019-03-31 22:28:59 +02:00 |
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d27591b14c
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IntPak read geom fixed
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2019-03-31 22:28:04 +02:00 |
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ca3a985d50
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create utils
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2019-03-20 13:38:42 +01:00 |
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