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49a96d4400
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added f_hf_cholesky without big storage in memory
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2024-05-23 10:17:31 +02:00 |
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70f8019960
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removed stupid print in tc_keywords/EZFIO.cfg
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2024-05-23 10:02:46 +02:00 |
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Emmanuel Giner LCT
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957dc8b502
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removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f
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2024-05-22 17:32:56 +02:00 |
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4dd4762505
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-22 17:01:52 +02:00 |
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fca30b9479
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minor modifs
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2024-05-21 13:01:48 +02:00 |
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6fb0f2a58e
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modified scripts/get_fci_tc_conv.sh according to new printing
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2024-05-21 12:53:55 +02:00 |
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723ab06fe3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-21 12:27:40 +02:00 |
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eginer
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112f113ccb
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fixed forgotten stuffs in normal_order_old/NEED
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2024-05-21 12:26:30 +02:00 |
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Emmanuel Giner
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a6824a4fe8
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Merge pull request #336 from QuantumPackage/dev-stable
Dev stable
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2024-05-21 12:02:42 +02:00 |
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eginer
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ce042fbd78
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basis set correction with cholesky works for hf
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2024-05-21 12:01:28 +02:00 |
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eginer
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8eea5d7f7f
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fixed a bug in cholesk_ao_transp
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2024-05-15 15:41:35 +02:00 |
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Abdallah Ammar
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6e2f28b97f
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COLLAPSE(4) -> COLLAPSE(3)
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2024-05-11 10:27:03 +02:00 |
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eginer
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812e75982b
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minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f
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2024-05-10 17:23:51 +02:00 |
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2af293fd29
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minor modifs in BH jastrows
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2024-05-08 17:38:54 +02:00 |
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a38bf00975
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updated default keywords in tc_keywords and ao_twoe_e_ints
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2024-05-08 17:26:48 +02:00 |
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22241d5b33
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-07 21:07:33 +02:00 |
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42fdb3c435
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it works with new routines for pt2 tc
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2024-05-07 21:00:19 +02:00 |
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687259c25f
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working on the matrix elements both
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2024-05-07 20:32:48 +02:00 |
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18fd70f1b8
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added get_d1_transp.irp.f
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2024-05-07 20:18:24 +02:00 |
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b7787f5e6d
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trying to speed up the PT2 in TC by transposing the array of tc integrals
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2024-05-07 19:43:05 +02:00 |
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17ae4d8fe2
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added tc_progs
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2024-05-07 18:27:09 +02:00 |
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AbdAmmar
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a2f03ffe94
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Merge branch 'dev-stable' into dev-stable
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2024-05-07 01:59:26 +02:00 |
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Abdallah Ammar
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2a8b9e544b
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working on aos debug
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2024-05-07 01:56:14 +02:00 |
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366afb2933
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compiling after some cleaning
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2024-05-06 18:58:12 +02:00 |
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b749796d93
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still not compiling
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2024-05-06 18:33:29 +02:00 |
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109a956f0d
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does not compile but working on it
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2024-05-06 18:30:05 +02:00 |
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b14325fef4
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Introducing qmckl
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2024-05-06 18:21:58 +02:00 |
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a1eb62f66d
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Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable
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2024-05-06 17:32:37 +02:00 |
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Abdallah Ammar
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bd8d45b99b
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FIXED BUG IN OPTIM J_BH
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2024-05-02 17:18:45 +02:00 |
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944c41b101
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-05-02 16:22:43 +02:00 |
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425e7e4ee0
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Changed symetric_fock_tc into symmetric_fock_tc
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2024-05-02 16:22:01 +02:00 |
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Abdallah Ammar
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23acd603d0
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removed diag_three_elem_hf
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2024-05-01 23:17:36 +02:00 |
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Abdallah Ammar
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fd7a3c08ac
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fixed conf
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2024-05-01 23:14:39 +02:00 |
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Abdallah Ammar
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d43d960b1a
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TC-SCF CLEANED
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2024-05-01 23:10:18 +02:00 |
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Abdallah Ammar
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da8eac81e0
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TC-SCF CLEANED
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2024-05-01 21:52:00 +02:00 |
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Abdallah Ammar
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c50018e8bd
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TC SPRING CLEANING: BEGINNING
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2024-05-01 20:25:01 +02:00 |
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0465a0f439
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added local/normal_order_old/NEED
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2024-05-01 19:03:21 +02:00 |
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c150f2a2a2
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-05-01 19:00:15 +02:00 |
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eginer
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40ea886cf1
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added NEED in local/slater_tc
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2024-05-01 19:00:02 +02:00 |
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AbdAmmar
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88e0b5fc74
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Merge branch 'dev-stable' into dev-stable
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2024-05-01 18:54:03 +02:00 |
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5c69a7c005
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removed stupid stuffs in spher_harm
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2024-04-26 10:57:57 +02:00 |
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c3483df9a1
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Added properly the routines for the test of the Spherical Harmonics
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2024-04-25 20:24:18 +02:00 |
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f35bc23036
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Begining to make some cleaning in TC
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2024-04-25 19:48:17 +02:00 |
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e9dccd2364
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added spherical harmonics
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2024-04-25 19:46:26 +02:00 |
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AbdAmmar
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1a36d974b0
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saving lcpq-ampere
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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002aff90f5
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working on mem reduction
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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f8bff47122
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added loops
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2024-04-07 00:43:44 +02:00 |
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AbdAmmar
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d872d60e70
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saving olympe2 modif
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2024-04-07 00:29:40 +02:00 |
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9abc0c996a
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mv tuto_plugins in local
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2024-03-25 17:00:14 +01:00 |
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64523de3ae
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minor modifs in cipsi_tc_bi_ortho/selection.irp.f
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2024-03-22 18:33:17 +01:00 |
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e0af6d8425
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added properly the first tuto!
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2024-03-22 17:29:32 +01:00 |
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dd2f0a2c07
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added the introduction to the plugins tutorial
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2024-03-22 16:30:08 +01:00 |
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8e6894b7bd
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-22 14:57:04 +01:00 |
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9d3743e530
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added some providers and the first tutorial for plugins
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2024-03-22 14:56:39 +01:00 |
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7bc6b88854
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added H2.xyz in tuto_plugins
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2024-03-21 15:31:23 +01:00 |
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1fd93d76b6
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working on the tuto
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2024-03-21 15:31:06 +01:00 |
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f3a3c3ee63
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Merge branch 'master' into dev-stable
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2024-03-20 15:03:37 +01:00 |
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AbdAmmar
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83ed57312d
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few modif in ao tc integ
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2024-03-19 17:23:41 +01:00 |
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Kevin Gasperich
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65d7ca1aa2
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Merge branch 'master' into ormas-clean
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2024-03-19 11:08:38 -05:00 |
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fdd6392d57
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-15 18:19:08 +01:00 |
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0a8d57abd9
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Accelerated BH Jastrow
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2024-03-15 18:19:00 +01:00 |
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a8de10987f
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added script_tc_jmu_h2o_gd_exc.sh
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2024-03-15 17:10:22 +01:00 |
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cb8c823a2c
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added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi
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2024-03-15 16:27:02 +01:00 |
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cfdaf722df
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added the keyword to minimize tc angles at the end of TC SCF
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2024-03-15 15:40:18 +01:00 |
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9c8073ac93
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-13 11:20:15 +01:00 |
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eginer
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88cf5d23f1
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changed print_tc_wf
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2024-03-13 11:20:03 +01:00 |
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AbdAmmar
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1dbde56439
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O(N4) -> O(N3) transformations
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2024-03-13 07:04:54 +01:00 |
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d324dc88f2
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 18:23:46 +01:00 |
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a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00 |
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fdc418d72a
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fixed print in TC
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2024-03-12 17:45:50 +01:00 |
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28912ce5ca
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:38:38 +01:00 |
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0618372b29
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Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00 |
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fee83210a7
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:29:44 +01:00 |
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f816773102
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Refactor CIPSI / TC-CIPSI
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2024-03-12 17:27:43 +01:00 |
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a42c79ca34
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The test works for fci_tc_bi but not for tc_bi_ortho
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2024-03-12 17:09:58 +01:00 |
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1769efddca
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fixed the qp_test of tc_scf
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2024-03-12 16:52:53 +01:00 |
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9a15fecd6a
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Merging CIPSI and TC-CIPSI
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2024-03-12 16:42:08 +01:00 |
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0ef067337d
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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2024-03-12 16:37:52 +01:00 |
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6e35f8f8f8
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fixed n_states > 1 for TC
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2024-03-12 15:30:52 +01:00 |
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9175fb21c9
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modifs in json and diagonalize_ci for fci tc bi
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2024-03-12 14:05:38 +01:00 |
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AbdAmmar
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c3c7c69853
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-03-11 10:22:07 +01:00 |
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AbdAmmar
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d405aea957
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few mom opt
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2024-03-11 10:21:59 +01:00 |
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eginer
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8031839761
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-08 17:27:21 +01:00 |
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3f861a41b5
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added the thresh_de_tc_angles keyword in minimize tc angles
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2024-03-08 17:27:18 +01:00 |
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2ea789bee9
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removed STUPID stop in save_tc_natorb
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2024-03-08 17:25:48 +01:00 |
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ee4074b3a9
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-05 17:45:16 +01:00 |
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Emmanuel Giner
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df2d43d51c
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Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
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2024-03-05 17:45:06 +01:00 |
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eginer
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72daa98fa3
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introduced TODO comments in TC
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2024-03-05 17:24:29 +01:00 |
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Abdallah Ammar
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b0fdf35983
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PROVIDING bug
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2024-03-01 13:37:46 +01:00 |
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eginer
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099645e3fb
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-29 18:44:51 +01:00 |
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eginer
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36bae4971d
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added some j for plotting
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2024-02-29 18:44:40 +01:00 |
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AbdAmmar
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5226bb2ef4
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Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
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2024-02-28 15:48:06 +01:00 |
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e9463ae681
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2024-02-28 15:46:48 +01:00 |
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30096e07ea
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Merging TC with cipsi
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2024-02-28 15:02:39 +01:00 |
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AbdAmmar
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8e2d2120b0
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Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
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2024-02-27 19:02:41 +01:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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AbdAmmar
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7fc4c81485
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few modif
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2024-02-23 23:51:03 +01:00 |
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AbdAmmar
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fcde51ea00
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small modif
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2024-02-22 08:15:01 +01:00 |
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AbdAmmar
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6fa207a9fb
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Boys & Handy Jastrow: OK
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2024-02-16 16:45:54 +01:00 |
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Abdallah Ammar
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9dc8c0653d
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added Boys & Handy's Jastrow
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2024-02-15 20:37:56 +01:00 |
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