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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-29 15:45:48 +01:00
Code Releases Activity
2,364 Commits 30 Branches 18 Tags 61 MiB
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2364 Commits

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Author SHA1 Message Date
Anthony Scemama
ed8cfdc599 Added print of the error bar in (T) 2024-05-27 12:58:07 +02:00
Anthony Scemama
09d9a814d2 Added stop in (T) 2024-05-27 11:38:57 +02:00
eginer
4d18a0124e changed the default in mu_of_r_potential 2024-05-27 10:23:47 +02:00
eginer
1e886ac128 implemented the f_hf_sparse for open systems in basis set correction 2024-05-27 10:21:29 +02:00
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70745cbeaa added sparse cholesky mu_of_r 2024-05-23 14:45:33 +02:00
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00a9fdc1b6 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-23 10:17:48 +02:00
eginer
49a96d4400 added f_hf_cholesky without big storage in memory 2024-05-23 10:17:31 +02:00
eginer
70f8019960 removed stupid print in tc_keywords/EZFIO.cfg 2024-05-23 10:02:46 +02:00
AbdAmmar
29da3b6542 bypass one_e_tr_dm_mo for large mo_num & n_states 2024-05-23 00:45:56 +02:00
Emmanuel Giner LCT
957dc8b502 removed prints in plugins/local/tc_bi_ortho/tc_h_eigvectors.irp.f 2024-05-22 17:32:56 +02:00
eginer
3600c3c5ca removed stupid dead link for PYSCF_EOMCC.py 2024-05-22 17:02:26 +02:00
eginer
4dd4762505 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-22 17:01:52 +02:00
eginer
fca30b9479 minor modifs 2024-05-21 13:01:48 +02:00
eginer
6fb0f2a58e modified scripts/get_fci_tc_conv.sh according to new printing 2024-05-21 12:53:55 +02:00
eginer
723ab06fe3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-21 12:27:40 +02:00
Emmanuel Giner
8c4183cf6e
Merge pull request #337 from QuantumPackage/dev-spher_harm 
Dev spher harm
 2024-05-21 12:27:20 +02:00
eginer
112f113ccb fixed forgotten stuffs in normal_order_old/NEED 2024-05-21 12:26:30 +02:00
Emmanuel Giner
a6824a4fe8
Merge pull request #336 from QuantumPackage/dev-stable 
Dev stable
 2024-05-21 12:02:42 +02:00
eginer
ce042fbd78 basis set correction with cholesky works for hf 2024-05-21 12:01:28 +02:00
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c6a6163944 added f_hf with cholesky by default 2024-05-16 18:03:55 +02:00
eginer
8eea5d7f7f fixed a bug in cholesk_ao_transp 2024-05-15 15:41:35 +02:00
Abdallah Ammar
6e2f28b97f COLLAPSE(4) -> COLLAPSE(3) 2024-05-11 10:27:03 +02:00
eginer
812e75982b minor modifs in plugins/local/non_h_ints_mu/jast_deriv_utils_vect.irp.f 2024-05-10 17:23:51 +02:00
eginer
2af293fd29 minor modifs in BH jastrows 2024-05-08 17:38:54 +02:00
eginer
a38bf00975 updated default keywords in tc_keywords and ao_twoe_e_ints 2024-05-08 17:26:48 +02:00
eginer
22241d5b33 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-07 21:07:33 +02:00
eginer
42fdb3c435 it works with new routines for pt2 tc 2024-05-07 21:00:19 +02:00
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687259c25f working on the matrix elements both 2024-05-07 20:32:48 +02:00
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18fd70f1b8 added get_d1_transp.irp.f 2024-05-07 20:18:24 +02:00
eginer
b7787f5e6d trying to speed up the PT2 in TC by transposing the array of tc integrals 2024-05-07 19:43:05 +02:00
eginer
17ae4d8fe2 added tc_progs 2024-05-07 18:27:09 +02:00
AbdAmmar
9c0350ef35
Merge pull request #36 from QuantumPackage/dev-stable 
Dev stable
 2024-05-07 01:59:34 +02:00
AbdAmmar
a2f03ffe94
Merge branch 'dev-stable' into dev-stable 2024-05-07 01:59:26 +02:00
Abdallah Ammar
2a8b9e544b working on aos debug 2024-05-07 01:56:14 +02:00
eginer
366afb2933 compiling after some cleaning 2024-05-06 18:58:12 +02:00
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b749796d93 still not compiling 2024-05-06 18:33:29 +02:00
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109a956f0d does not compile but working on it 2024-05-06 18:30:05 +02:00
Anthony Scemama
fceee0dac4 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-05-06 18:22:06 +02:00
Anthony Scemama
b14325fef4 Introducing qmckl 2024-05-06 18:21:58 +02:00
eginer
7335e29784 updated get_fci_tc_conv.sh 2024-05-06 17:47:48 +02:00
eginer
76732ff299 merge with Abdallah 2024-05-06 17:34:40 +02:00
Anthony Scemama
310872e177 Merge branch 'AbdAmmar-dev-stable' into dev-stable 2024-05-06 17:32:56 +02:00
Anthony Scemama
a1eb62f66d Merge branch 'dev-stable' of github.com:AbdAmmar/qp2 into AbdAmmar-dev-stable 2024-05-06 17:32:37 +02:00
eginer
96f2312bec Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-05-03 16:24:22 +02:00
eginer
13785b267c fixed a bug in src/scf_utils/roothaan_hall_scf.irp.f 2024-05-03 11:34:30 +02:00
Abdallah Ammar
bd8d45b99b FIXED BUG IN OPTIM J_BH 2024-05-02 17:18:45 +02:00
Anthony Scemama
944c41b101 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-05-02 16:22:43 +02:00
Anthony Scemama
425e7e4ee0 Changed symetric_fock_tc into symmetric_fock_tc 2024-05-02 16:22:01 +02:00
Anthony Scemama
1c2b737586 Fixed Warning with nproc 2024-05-02 16:05:13 +02:00
Abdallah Ammar
23acd603d0 removed diag_three_elem_hf 2024-05-01 23:17:36 +02:00