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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Code Releases Activity
1,362 Commits 30 Branches 18 Tags 80 MiB
f1a9a22399
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832 Commits

Author SHA1 Message Date
Anthony Scemama
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
Anthony Scemama
d11b7365cb Update itermax with CSF
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2022-06-14 18:15:53 +02:00
Anthony Scemama
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
Anthony Scemama
31572fddc3 Prepared CFG H.Psi for Vijay
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2022-06-10 14:28:55 +02:00
Anthony Scemama
bc8a41fc6b
Merge pull request #208 from v1j4y/csf_openshell 
CSF-CI Open-Shell debugging
 2022-06-10 13:46:11 +02:00
Anthony Scemama
389db7b4cb Fixed max memory detection 2022-06-10 12:11:08 +02:00
Anthony Scemama
cea413b00a 3-point extrapolation in tests
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2022-06-08 17:57:15 +02:00
Anthony Scemama
6861cea2ac Compiles with OCaml 4.13.1 2022-06-08 11:08:53 +02:00
Anthony Scemama
60c0f6216a Update tests
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2022-06-08 07:48:58 +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
Anthony Scemama
727815751c DGEMM four-index transformation
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2022-05-25 19:35:53 +02:00
Anthony Scemama
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
ydamour
ec39cad837 cisd(q) only if n_elec >= 4 2022-05-19 11:12:39 +02:00
ydamour
7a67d69c0a au to Debye 2022-05-19 11:12:20 +02:00
ydamour
f4512851bf provder for Ha to eV 2022-05-19 10:42:29 +02:00
ydamour
62dbf11942 update au to eV 2022-05-19 10:28:05 +02:00
Anthony Scemama
eda7ea7440 Removed docker files
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2022-05-16 13:48:23 +02:00
ydamour
29c0dc2e2f fix bug save_wavefunction_general 2022-05-13 18:50:54 +02:00
ydamour
135082dd7d duplication if N_det in OMP section 2022-05-13 18:07:40 +02:00
Anthony Scemama
774a1309ae Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:28 +02:00
Anthony Scemama
c5d623feb6 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-05-13 10:17:18 +02:00
Anthony Scemama
1f81de5bd4 Additional check in run_selection_slave 2022-05-13 10:11:21 +02:00
Anthony Scemama
bcb334afd2 Changed order of tests 2022-05-13 10:11:21 +02:00
ydamour
eaf34675c2 another useless bitstring_to_list 2022-05-12 19:58:23 +02:00
Anthony Scemama
6224e449ca Replaces psi_det_size by N_det 2022-05-12 14:28:25 +02:00
Anthony Scemama
687fa9472a Update drone config
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2022-05-12 12:04:32 +02:00
Anthony Scemama
185f3a500c Fixed tests for Drone CI
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2022-05-12 11:48:40 +02:00
Anthony Scemama
7df3287241 Fix bug introduced by 57527c94a2 2022-05-12 10:12:36 +02:00
ydamour
e15dceaa10 new format for pt2 2022-05-11 12:59:58 +02:00
ydamour
57527c94a2 update binom_func to avoid .999... 2022-05-05 17:26:41 +02:00
ydamour
abac06299c update i_H_j 2022-05-05 16:22:44 +02:00
Anthony Scemama
be6c230f52 Accelerated PT2 by removing sort
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2022-05-01 21:42:20 +02:00
Anthony Scemama
f168b885db Removed IPP dependency with intel using C quicksort 2022-05-01 14:43:21 +02:00
Anthony Scemama
7cd6b13805 C quicksort 2022-05-01 14:27:16 +02:00
Anthony Scemama
57b47807fa Added CIS_read
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2022-04-21 14:27:36 +02:00
Anthony Scemama
c99bc33a4f Merge branch 'master' into dev
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2022-04-14 01:15:32 +02:00
Anthony Scemama
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
Anthony Scemama
8d304f19e3
Merge pull request #198 from kossoski/dev 
Dev
 2022-04-13 18:47:05 +02:00
Anthony Scemama
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
Anthony Scemama
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
kossoski
62c28db6da correction 2022-04-13 13:32:14 +02:00
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +02:00
Anthony Scemama
d8cc3b6840 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-04-12 14:14:43 +02:00
ydamour
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00
ydamour
e6d0835657 fix error pt2 from det already in the wf 2022-04-08 17:21:03 +02:00
Anthony Scemama
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix 
Fix psi_det_size
 2022-04-05 16:28:34 +02:00
ydamour
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00
ydamour
511a80e062 add excitation energies in eV 2022-03-28 20:08:35 +02:00