v1j4y
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16913557ca
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Fixed bugs. Looks like S=1 Nint>1 is also working.
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2022-12-19 13:56:27 +01:00 |
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v1j4y
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82409885de
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Fixed some bugs in generating alphs.
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2022-12-19 13:55:20 +01:00 |
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v1j4y
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0f600519cb
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Fixed bugs in obtain I.
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2022-12-19 13:54:34 +01:00 |
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v1j4y
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6f86f05e7f
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Removed test code.
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2022-12-19 13:53:55 +01:00 |
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v1j4y
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c3c61d4ba1
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Removed debug print.
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2022-12-19 13:51:55 +01:00 |
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v1j4y
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2e0c96fd6b
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Fixed bug in calculation of Nsomo_J.
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2022-12-16 16:02:00 +01:00 |
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v1j4y
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bc69ac42b1
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restore dimension of alphsIcfg.
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2022-12-16 15:01:13 +01:00 |
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v1j4y
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a6e844ad61
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Looks like CIS is working.
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2022-12-16 13:29:59 +01:00 |
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v1j4y
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bb0c3e391c
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Fixed act_bitmask.
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2022-12-15 18:54:47 +01:00 |
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v1j4y
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5622b9790d
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Fixed some bugs. Diagonal energy is OK. Some bugs still present.
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2022-12-15 17:15:30 +01:00 |
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v1j4y
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f291078945
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Fixed bug in config CI.
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2022-12-10 17:11:19 +01:00 |
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v1j4y
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4b3b6300ef
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Working on obtain I for alpha.
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2022-12-10 11:36:12 +01:00 |
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v1j4y
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0234e46e1b
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Fixed alphalist.
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2022-12-04 00:25:15 +01:00 |
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v1j4y
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f79ee5faa8
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Fixed bugs in p q excitations.
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2022-12-02 11:30:05 +01:00 |
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v1j4y
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6b1c85bec0
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-11-23 13:58:52 +01:00 |
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v1j4y
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677c6a6324
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Remove double comment.
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2022-11-23 13:58:32 +01:00 |
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vijay
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b5774b0a7c
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Merge branch 'dev' into csf_verified
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2022-11-23 12:13:44 +01:00 |
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v1j4y
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57bb5ed4dd
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Remove orthoqr csf.
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2022-11-23 12:10:22 +01:00 |
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v1j4y
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f2f9b9ffd0
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Working on csf nint.
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2022-11-22 17:56:29 +01:00 |
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v1j4y
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1fbbaf58a5
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Fix iand for csf.
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2022-11-21 17:04:03 +01:00 |
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21bbc6911c
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configure --help in message
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2022-11-11 09:09:51 +01:00 |
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6fc63d7581
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Merge pull request #220 from Ydrnan/cleaning_loc
Localization + trust region
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2022-11-10 10:04:59 +01:00 |
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a119d5943b
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option to use or not trust region + hessian
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2022-11-10 09:31:33 +01:00 |
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0f6572bde1
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mat to vec index
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2022-11-08 15:34:10 +01:00 |
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ebd0cf1d9a
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vec_to_mat_index
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2022-11-08 11:59:02 +01:00 |
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14841c5a6f
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remove debug
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2022-11-08 10:20:59 +01:00 |
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d827a909c4
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pi.h
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2022-11-08 10:15:47 +01:00 |
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2aca8aa166
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ezfio.cfg
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2022-11-07 18:39:54 +01:00 |
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cada90b675
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update doc 2
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2022-11-06 00:40:11 +01:00 |
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65202688cc
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update doc 1
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2022-11-06 00:39:32 +01:00 |
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ea73b5de7d
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update doc loc
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2022-11-05 16:47:00 +01:00 |
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700041dfc3
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Doc
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2022-11-05 16:17:46 +01:00 |
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f77d52cbd4
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mo_localization file.irp.f
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2022-11-05 16:08:36 +01:00 |
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833999dfbb
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init commit mo_localization
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2022-11-05 16:06:39 +01:00 |
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25c868f7dc
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remove trash
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2022-11-05 13:48:50 +01:00 |
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d985189ad6
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file.irp.f
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2022-11-05 13:48:17 +01:00 |
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c656d68621
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init commit trust region
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2022-11-05 13:46:50 +01:00 |
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f82e9d358f
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Merge pull request #219 from v1j4y/fix_csf_merge
Fix csf merge
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2022-11-03 15:51:13 +01:00 |
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v1j4y
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a1f1b513ed
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Remove debug printing and fix compilation issue.
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2022-11-03 15:40:05 +01:00 |
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v1j4y
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3e44e79be5
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Deactive qr also in CFG utils function.
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2022-11-03 15:38:05 +01:00 |
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v1j4y
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90f78a9b78
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Remove QR for CSFs because it does not work.
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2022-11-03 15:36:07 +01:00 |
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v1j4y
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347f716294
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Working on fixing n_int.
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2022-11-03 15:29:57 +01:00 |
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9ed77a0f9b
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Merge pull request #218 from Ydrnan/qp2_add
2 by 2 diag
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2022-11-03 15:27:06 +01:00 |
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05be0276f0
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2 by 2 diag
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2022-11-03 14:30:30 +01:00 |
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a1bf11620d
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Merge pull request #187 from v1j4y/csf_verified
CSF-CIPSI with native Sigma-Vector in CFG basis
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2022-11-01 17:03:15 +01:00 |
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7ac20eb88c
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Merge branch 'master' into dev
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2022-11-01 14:26:41 +01:00 |
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d387ee549a
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Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00 |
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2234050bf7
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Cleaning OCaml
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2022-10-17 14:00:29 +02:00 |
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34f996064e
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Doc in qp_set_frozen_core
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2022-09-26 18:42:06 +02:00 |
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v1j4y
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7618a9202b
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All tests are passing for N_Int == 1.
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2022-09-15 21:41:10 +02:00 |
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