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bfc090ff16
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Merge dev
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2022-11-30 10:18:41 +01:00 |
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0f1f5a8cdd
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Merging with master
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2022-11-29 11:54:12 +01:00 |
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1a708bcb81
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Merge branch 'dev' into good-dev-tc
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2022-11-19 15:26:05 +01:00 |
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eginer
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d09e3e7308
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minor modifs to merge
continuous-integration/drone/push Build is failing
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2022-09-30 16:22:18 +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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2a99a0709a
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Merge pull request #209 from QuantumPackage/dev
continuous-integration/drone/push Build is failing
Dev
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2022-09-29 14:35:01 +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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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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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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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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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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089b9eb18a
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dressing multi states
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2022-09-07 15:03:13 +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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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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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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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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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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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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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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d11b7365cb
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Update itermax with CSF
continuous-integration/drone/push Build is failing
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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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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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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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31572fddc3
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Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
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2022-06-10 14:28:55 +02:00 |
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v1j4y
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6d48611edf
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Cleaning of sigma-vector file.
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2022-06-08 12:08:44 +02:00 |
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v1j4y
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a3200652ce
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Debugging sigma-vector.
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2022-06-06 21:40:53 +02:00 |
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a52a084f58
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Revert "Replaces psi_det_size by N_det"
continuous-integration/drone/push Build is failing
This reverts commit 6224e449ca .
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2022-05-25 13:35:45 +02:00 |
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6224e449ca
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Replaces psi_det_size by N_det
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2022-05-12 14:28:25 +02:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +01:00 |
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v1j4y
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c0178a11ea
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Working on csf sigma vector verification.
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2022-02-04 16:27:06 +01:00 |
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27ef2ff39f
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Fix Davidson
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2022-02-04 15:01:08 +01:00 |
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d428b721b2
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FIxed bug in CSF
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2022-02-04 11:09:33 +01:00 |
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d84e3fa236
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Dressed davidson with CSF
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2022-01-28 20:16:01 +01:00 |
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Emmanuel Giner
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043543bc15
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merged the threshold_sav
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2021-12-17 18:32:35 +01:00 |
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