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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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0e6ebdc5a2
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Better handling of normf=1
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2022-06-29 15:43:35 +02:00 |
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b1c91c205b
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Better handling of normf=1
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2022-06-29 15:38:03 +02:00 |
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f629fc993e
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Fix normf=1 problem with gamess conversion
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2022-06-29 15:25:19 +02:00 |
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0407def678
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dummy args in ocaml
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2022-06-22 23:19:18 +02:00 |
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v1j4y
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0394865bf6
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Added timings.
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2022-06-21 11:36:43 +02:00 |
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v1j4y
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2e9f539827
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Fixed some bugs for S>0.
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2022-06-20 19:55:44 +02:00 |
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v1j4y
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350067b5b3
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S>0 runs. Need to check energy.
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2022-06-18 17:31:44 +02:00 |
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f1a9a22399
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Improved truncate_wf
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2022-06-18 15:54:59 +02:00 |
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v1j4y
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e27a2f4f18
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Working on S > 0.
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2022-06-18 12:24:30 +02:00 |
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a0949cba45
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Better error handling on ocaml
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2022-06-18 12:09:38 +02:00 |
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v1j4y
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bb901fcada
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Cleaning.
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2022-06-17 22:44:34 +02:00 |
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v1j4y
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651b99b431
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Removed debug allocate.
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2022-06-17 22:43:16 +02:00 |
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v1j4y
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72a762c8e3
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Frozen core is working !. Some cleaning in sigma-vector.
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2022-06-17 22:41:20 +02:00 |
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v1j4y
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92be856e50
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Frozen core is working.
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2022-06-17 22:05:54 +02:00 |
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eginer
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d597033ef5
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Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2022-06-17 15:04:52 +02:00 |
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eginer
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a407d7e156
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added test_ueg_self_contained.irp.f
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2022-06-17 15:04:32 +02:00 |
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v1j4y
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a6859c072b
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Working on frozen core for CFG-CI.
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2022-06-17 11:05:27 +02:00 |
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bd719b72af
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Update README.md
New logo and European funding in readme
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2022-06-16 17:15:28 +02:00 |
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eginer
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e99e976c22
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added pbe_ueg_self_contained.irp.f
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2022-06-15 19:39:01 +02:00 |
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v1j4y
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4064243da3
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Update davidson guess for cfg.
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2022-06-14 21:42:08 +02:00 |
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vijay
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8ba4afe455
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Merge branch 'dev' into csf_verified
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2022-06-14 18:40:04 +02:00 |
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v1j4y
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e3940ae294
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Update qp2-dependencies.
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2022-06-14 18:39:03 +02:00 |
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d11b7365cb
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Update itermax with CSF
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2022-06-14 18:15:53 +02:00 |
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f093592124
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Update guess in CISD
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2022-06-14 18:10:32 +02:00 |
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cc7943f393
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Update qp2-dependencies
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2022-06-14 16:19:14 +02:00 |
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v1j4y
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14a0ff375a
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Added missing file.
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2022-06-14 12:51:35 +02:00 |
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v1j4y
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da9f676513
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Fixed typo.
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2022-06-14 11:34:37 +02:00 |
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v1j4y
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7e394e4a01
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Removed debug print.
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2022-06-14 11:32:26 +02:00 |
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v1j4y
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63e617221c
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Added new file with CFG based sigma-vector.
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2022-06-14 11:30:07 +02:00 |
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v1j4y
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6592f35daf
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Activated cfg based davidson.
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2022-06-14 11:29:41 +02:00 |
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v1j4y
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8a141ef25c
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Removed debug print.
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2022-06-14 11:29:16 +02:00 |
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