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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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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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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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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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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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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|
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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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|
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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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|
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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
|
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
|
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
|
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
|
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
|
566a56d22f
|
Improved guess for csf davidson.
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2022-06-14 11:29:02 +02:00 |
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v1j4y
|
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
|
fddf6b7957
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Sigma-vector works for multiple roots.
|
2022-06-14 00:09:49 +02:00 |
|
vijay
|
872ed7f283
|
Merge branch 'dev' into csf_verified
|
2022-06-13 16:27:30 +02:00 |
|
v1j4y
|
9b8a1f5a9e
|
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
|
Prepared CFG H.Psi for Vijay
continuous-integration/drone/push Build is failing
|
2022-06-10 14:28:55 +02:00 |
|
|
|
bc8a41fc6b
|
Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
|
2022-06-10 13:46:11 +02:00 |
|
|
|
389db7b4cb
|
Fixed max memory detection
|
2022-06-10 12:11:08 +02:00 |
|
v1j4y
|
394a107e27
|
Rewrite counting N_CSFs.
|
2022-06-08 18:06:41 +02:00 |
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|
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cea413b00a
|
3-point extrapolation in tests
continuous-integration/drone/push Build is failing
|
2022-06-08 17:57:15 +02:00 |
|
v1j4y
|
6d48611edf
|
Cleaning of sigma-vector file.
|
2022-06-08 12:08:44 +02:00 |
|
|
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6861cea2ac
|
Compiles with OCaml 4.13.1
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2022-06-08 11:08:53 +02:00 |
|
|
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60c0f6216a
|
Update tests
continuous-integration/drone/push Build is failing
|
2022-06-08 07:48:58 +02:00 |
|
v1j4y
|
a3200652ce
|
Debugging sigma-vector.
|
2022-06-06 21:40:53 +02:00 |
|
v1j4y
|
1c41bfdd17
|
Sigma-vector seems to be working.
|
2022-06-06 17:29:18 +02:00 |
|
v1j4y
|
48e48fbf16
|
Updated binary search and added cfg_somo_min.
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2022-06-06 17:28:48 +02:00 |
|
v1j4y
|
abe662757e
|
Added bug fixes for open-shell.
|
2022-06-06 17:27:57 +02:00 |
|
v1j4y
|
e06ab2fd05
|
Open-Shell CSF: Fix bug in convertCSFtoDetBasis.
|
2022-06-06 15:23:25 +02:00 |
|
v1j4y
|
9b8ee6dd2d
|
Open-Shell CSF: Fix bug in build csftree.
|
2022-06-06 14:08:34 +02:00 |
|
v1j4y
|
4ccaa8f695
|
Open-Shell CSF: Fix bug in getbftodetfunction.
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2022-06-06 13:41:29 +02:00 |
|
|
|
727815751c
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DGEMM four-index transformation
continuous-integration/drone/push Build is failing
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2022-05-25 19:35:53 +02:00 |
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|
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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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28ff9d0ed9
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Merge pull request #207 from Ydrnan/qp2_dev
continuous-integration/drone/push Build is failing
au to Debye , update cisd
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2022-05-23 15:26:32 +02:00 |
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ec39cad837
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cisd(q) only if n_elec >= 4
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2022-05-19 11:12:39 +02:00 |
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7a67d69c0a
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au to Debye
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2022-05-19 11:12:20 +02:00 |
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