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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 19:43:32 +01:00
Commit Graph

1448 Commits

Author SHA1 Message Date
b1c91c205b Better handling of normf=1 2022-06-29 15:38:03 +02:00
f629fc993e Fix normf=1 problem with gamess conversion 2022-06-29 15:25:19 +02:00
0407def678 dummy args in ocaml 2022-06-22 23:19:18 +02:00
v1j4y
0394865bf6 Added timings. 2022-06-21 11:36:43 +02:00
v1j4y
2e9f539827 Fixed some bugs for S>0. 2022-06-20 19:55:44 +02:00
v1j4y
350067b5b3 S>0 runs. Need to check energy. 2022-06-18 17:31:44 +02:00
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
v1j4y
e27a2f4f18 Working on S > 0. 2022-06-18 12:24:30 +02:00
a0949cba45 Better error handling on ocaml
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2022-06-18 12:09:38 +02:00
v1j4y
bb901fcada Cleaning. 2022-06-17 22:44:34 +02:00
v1j4y
651b99b431 Removed debug allocate. 2022-06-17 22:43:16 +02:00
v1j4y
72a762c8e3 Frozen core is working !. Some cleaning in sigma-vector. 2022-06-17 22:41:20 +02:00
v1j4y
92be856e50 Frozen core is working. 2022-06-17 22:05:54 +02:00
v1j4y
a6859c072b Working on frozen core for CFG-CI. 2022-06-17 11:05:27 +02:00
bd719b72af
Update README.md
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New logo and European funding in readme
2022-06-16 17:15:28 +02:00
v1j4y
4064243da3 Update davidson guess for cfg. 2022-06-14 21:42:08 +02:00
vijay
8ba4afe455
Merge branch 'dev' into csf_verified 2022-06-14 18:40:04 +02:00
v1j4y
e3940ae294 Update qp2-dependencies. 2022-06-14 18:39:03 +02:00
d11b7365cb Update itermax with CSF
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2022-06-14 18:15:53 +02:00
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
cc7943f393 Update qp2-dependencies 2022-06-14 16:19:14 +02:00
v1j4y
14a0ff375a Added missing file. 2022-06-14 12:51:35 +02:00
v1j4y
da9f676513 Fixed typo. 2022-06-14 11:34:37 +02:00
v1j4y
7e394e4a01 Removed debug print. 2022-06-14 11:32:26 +02:00
v1j4y
63e617221c Added new file with CFG based sigma-vector. 2022-06-14 11:30:07 +02:00
v1j4y
6592f35daf Activated cfg based davidson. 2022-06-14 11:29:41 +02:00
v1j4y
8a141ef25c Removed debug print. 2022-06-14 11:29:16 +02:00
v1j4y
566a56d22f Improved guess for csf davidson. 2022-06-14 11:29:02 +02:00
v1j4y
221b712854 Merge branch 'csf_verified' of https://github.com/v1j4y/qp2 into csf_verified 2022-06-14 00:10:15 +02:00
v1j4y
fddf6b7957 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. 2022-06-13 16:21:08 +02:00
31572fddc3 Prepared CFG H.Psi for Vijay
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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
cea413b00a 3-point extrapolation in tests
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2022-06-08 17:57:15 +02:00
v1j4y
6d48611edf Cleaning of sigma-vector file. 2022-06-08 12:08:44 +02:00
6861cea2ac Compiles with OCaml 4.13.1 2022-06-08 11:08:53 +02:00
60c0f6216a Update tests
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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. 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. 2022-06-06 13:41:29 +02:00
727815751c DGEMM four-index transformation
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2022-05-25 19:35:53 +02:00
a52a084f58 Revert "Replaces psi_det_size by N_det"
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This reverts commit 6224e449ca.
2022-05-25 13:35:45 +02:00
28ff9d0ed9
Merge pull request #207 from Ydrnan/qp2_dev
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au to Debye , update cisd
2022-05-23 15:26:32 +02:00