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d22670ffb8
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Merge branch 'master' into macos
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2023-05-05 13:52:47 +02:00 |
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c96e7c754e
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mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00 |
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e8782546c1
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Better fix for pt2_max
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2023-05-04 11:54:35 +02:00 |
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ba2e783e8c
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Fix pt2_max extra iterations
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2023-05-04 11:41:58 +02:00 |
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eginer
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d3b76e5957
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changed h_p to h
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2023-04-25 15:54:13 +02:00 |
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750ec9ca00
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Fix f77zmq
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2023-04-19 09:31:36 +02:00 |
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5e555a2696
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Update qpsh for Darwin
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2023-04-18 14:34:11 +02:00 |
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1cbb555220
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Added -std=legacy to gfortran files
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2023-04-18 14:26:09 +02:00 |
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87bb3da4ed
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Merge macmini:qp2 into macos
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2023-04-18 14:24:39 +02:00 |
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538b6bf149
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introduce std=legacy flag
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2023-04-18 13:03:46 +02:00 |
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d4a1e6e625
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Merge macmini:qp2 into macos
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2023-04-18 12:48:11 +02:00 |
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6a47bb309d
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Add python bash in bin
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2023-04-18 12:47:54 +02:00 |
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d64dfb3d59
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Python -> Python3
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2023-04-18 12:45:15 +02:00 |
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e920be4587
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python -> python3
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2023-04-18 12:43:31 +02:00 |
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7a6598f6dd
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Fix oom killer on MacOS
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2023-04-18 12:33:27 +02:00 |
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0db547ab4b
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Fix RSS on mac
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2023-04-18 12:22:04 +02:00 |
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fd1494482f
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Fix create_executables_list.sh on Darwin
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2023-04-18 11:37:26 +02:00 |
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b2a593dd2f
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Improved zcat
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2023-04-18 11:28:44 +02:00 |
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b51679b35e
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Fix zcat
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2023-04-18 11:23:20 +02:00 |
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a2b2c9958a
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Fixed huge_tlb flag on mac
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2023-04-18 10:13:44 +02:00 |
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6757810f56
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Added config/gfortran_macos.cfg
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2023-04-18 10:10:28 +02:00 |
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b567cd891f
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Fix f77zmq
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2023-04-18 10:00:38 +02:00 |
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44d8672974
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OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00 |
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9c2fee6e1c
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Improve extract_data
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2023-04-14 12:39:17 +02:00 |
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86ad99a753
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Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00 |
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06be65745f
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Merge pull request #269 from QuantumPackage/dev-stable
Dev stable
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2023-04-11 12:59:43 +02:00 |
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eginer
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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
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a2f229370b
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Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00 |
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6a5f25f549
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Merge pull request #267 from QuantumPackage/dev-stable
Dev stable
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2023-03-21 17:53:33 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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08d86379d5
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Updated release notes
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2023-03-21 14:51:44 +01:00 |
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Emmanuel Giner
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5a47c616c9
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Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-17 11:27:08 +01:00 |
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eginer
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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eginer
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edefcef1a3
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added the get_fci_conv.sh script
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2023-03-16 22:11:26 +01:00 |
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eginer
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db0c198788
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merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00 |
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eginer
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22fb8c17e2
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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2023-03-16 14:00:21 +01:00 |
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eginer
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d1068047e8
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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2023-03-15 14:33:10 +01:00 |
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eginer
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4e35f9dbf6
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does not work
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2023-03-15 11:55:03 +01:00 |
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eginer
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00 |
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AbdAmmar
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bea45d618f
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
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Abdallah Ammar
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859f8653de
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tc_scf added var_tc option
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2023-03-14 21:18:19 +01:00 |
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Emmanuel Giner
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b9b57a4f6e
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Merge pull request #264 from QuantumPackage/dev-stable
Dev stable
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2023-03-14 14:25:11 +01:00 |
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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fadbddc869
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add ccsd
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2023-03-13 14:08:32 +01:00 |
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f0d9b37678
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provider open shell
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2023-03-13 14:03:54 +01:00 |
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1b056736ff
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Merge pull request #262 from Ydrnan/dev-stable-add
fix test cisd
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2023-03-13 11:07:22 +01:00 |
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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0682ee18ab
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utils cc
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2023-03-13 09:38:35 +01:00 |
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