eginer
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b3f425f57e
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Merge branch 'cleaning_dft' into dev-tc
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2022-10-03 14:31:30 +02:00 |
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eginer
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d09e3e7308
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minor modifs to merge
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2022-09-30 16:22:18 +02:00 |
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eginer
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7c1c761ea8
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Merge branch 'AbdAmmar-dev' into cleaning_dft
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2022-09-30 15:27:55 +02:00 |
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eginer
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49acd2e2bf
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merged with Abdallah
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2022-09-30 15:27:43 +02:00 |
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147fca7fea
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-09-29 14:35:34 +02:00 |
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447807623f
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Merge pull request #210 from QuantumPackage/cleaning_dft
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Cleaning dft
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2022-09-29 14:35:21 +02:00 |
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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
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Dev
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2022-09-29 14:35:01 +02:00 |
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Abdallah Ammar
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445ad0221f
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Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
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2022-09-29 11:35:15 +02:00 |
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Abdallah Ammar
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7597fe9f5b
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prep tu git pull from olympe 2
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2022-09-29 11:34:40 +02:00 |
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AbdAmmar
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09116900af
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lr ok
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2022-09-29 11:31:35 +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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eginer
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d08bb098c4
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set to 1.e-12 the threshold_nonsym_davidson by default
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2022-09-26 11:43:22 +02:00 |
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eginer
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8788e46049
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added test in dav_non_hermit dav
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2022-09-26 11:41:55 +02:00 |
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4af93d7452
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-09-16 10:28:19 +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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eginer
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78e7c0543a
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added new davidson threshold
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2022-09-12 21:19:32 +02:00 |
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AbdAmmar
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e1739ecd35
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dressing excited states: ok
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2022-09-09 10:22:59 +02:00 |
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AbdAmmar
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40cb9e6f35
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NEED dav ok
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2022-09-07 15:54:47 +02:00 |
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AbdAmmar
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4665357587
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dav_general NEED ok
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2022-09-07 15:38:07 +02:00 |
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AbdAmmar
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5ee1c1cb43
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dav_general NEED ok
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2022-09-07 15:37:39 +02:00 |
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AbdAmmar
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089b9eb18a
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dressing multi states
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2022-09-07 15:03:13 +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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67a9960637
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-07-06 18:09:19 +02:00 |
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eginer
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4f610a49d6
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Merge branch 'dev' into cleaning_dft
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2022-07-06 13:49:31 +02:00 |
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Abdallah Ammar
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d919d6ce7d
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forked v
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2022-07-05 01:17:43 +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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069d673e0a
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Merge branch 'master' into dev
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2022-07-01 11:01:10 +02:00 |
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d2c40fc1cb
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Update test values
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2022-07-01 11:00:04 +02:00 |
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a6ffaa7da1
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Update test values
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2022-07-01 11:00:04 +02:00 |
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099a11f2e8
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Merge branch 'master' into dev
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2022-07-01 10:58:45 +02:00 |
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eginer
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17d20c6880
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removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
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2022-06-30 18:02:04 +02:00 |
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eginer
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25201fc4be
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added Abdallah's non hermit davidson
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2022-06-29 17:46:27 +02:00 |
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eginer
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eb4d6f254f
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added Abdallah's non hermit davidson
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2022-06-29 17:44:04 +02:00 |
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