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0a0b266eb7
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Merge pull request #223 from Ydrnan/qp2_add
Change coupling parameters ROHF
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2022-11-29 15:28:33 +01:00 |
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0b27f42c96
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Change coupling parameters ROHF
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2022-11-29 15:24:26 +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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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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v1j4y
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94253c2d36
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Merge branch 'csf_verified' of ssh://github.com/v1j4y/qp2 into csf_verified
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2022-09-15 19:18:28 +02:00 |
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v1j4y
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409aa82373
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Doublet also works. Running tests.
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2022-09-15 19:18:13 +02:00 |
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14211f5c53
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Merge branch 'master' into dev
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2022-09-15 18:12:42 +02:00 |
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71693637b6
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Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00 |
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1727f547f7
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Fix normalization in qp_edit
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2022-09-15 18:12:06 +02:00 |
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4ebe39aaa5
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Merge branch 'dev' into csf_verified
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2022-09-15 11:06:02 +02:00 |
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v1j4y
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4583fa80b0
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Fixed bug in AIJ container initialization for doublet.
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2022-09-14 23:26:48 +02:00 |
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d4dc02363e
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Introducing slowly shells in basis
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2022-09-14 18:25:11 +02:00 |
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v1j4y
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85db84df23
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Triplet seems to be working. Doublet needs work.
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2022-09-14 15:07:34 +02:00 |
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da9b7fb8ca
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Merge branch 'master' into dev
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2022-08-29 15:46:07 +02:00 |
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c8109a1f51
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Fixing tests
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2022-08-29 15:45:09 +02:00 |
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8dc2e3f5ff
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Fixing tests
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2022-08-29 15:34:48 +02:00 |
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d7424f50df
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Fixing tests
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2022-08-29 15:32:36 +02:00 |
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058cf26ae4
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Update test values
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2022-08-29 15:31:05 +02:00 |
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0a254628e5
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Update test values
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2022-08-29 15:31:05 +02:00 |
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121799148f
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Fixed Dsyev failed with CSF
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2022-08-29 15:21:10 +02:00 |
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c7f3d2674b
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Fix basis set
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2022-08-01 08:44:07 +02:00 |
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v1j4y
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bda97b39d6
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Working on LAPACK gramSchmidt. Not working with naive dgeqrf.
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2022-07-09 09:00:29 +02:00 |
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c429ed483a
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Discussion list QP
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2022-07-04 15:20:15 +02:00 |
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