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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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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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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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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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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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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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v1j4y
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566a56d22f
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Improved guess for csf davidson.
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2022-06-14 11:29:02 +02:00 |
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v1j4y
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221b712854
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Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified
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2022-06-14 00:10:15 +02:00 |
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v1j4y
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fddf6b7957
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Sigma-vector works for multiple roots.
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2022-06-14 00:09:49 +02:00 |
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vijay
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872ed7f283
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Merge branch 'dev' into csf_verified
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2022-06-13 16:27:30 +02:00 |
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v1j4y
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9b8a1f5a9e
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Fixed bug in obtain_I_connected. Now energy is correct for NH cc-pvdz.
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2022-06-13 16:21:08 +02:00 |
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