LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-19 11:52:21 +01:00
Code Releases Activity
1,930 Commits 30 Branches 18 Tags 79 MiB
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29 Commits

Author SHA1 Message Date
Anthony Scemama
145e18f394 Fixed openmp bug
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2023-09-26 18:39:13 +02:00
AbdAmmar
dbaee4c859 DGEMM for noL_1e 2023-09-17 16:41:20 +02:00
AbdAmmar
b26f7e7fe6 Fixed Conflict 2023-09-15 11:37:11 +02:00
AbdAmmar
677b58ae61 noL dredding 2023-09-12 21:00:56 +02:00
AbdAmmar
7076fcd202 normal order V2 FROZEN CORE 2023-09-06 19:52:53 +02:00
AbdAmmar
1f56b5d0f4 num integ grad & grad squared 2023-09-05 11:52:08 +02:00
AbdAmmar
b39daa53c4 added keywords for r1 grid 2023-07-02 21:49:25 +02:00
Abdallah Ammar
b88437b6b3 minor modif 2023-06-24 18:54:32 +02:00
Abdallah Ammar
8c2f6c9485 minor modif 2023-06-19 23:57:39 +02:00
Abdallah Ammar
2ef05d01c9 j1b_type 4/104 modif 2023-06-19 23:39:53 +02:00
AbdAmmar
bf1ee8f8fa
Merge branch 'dev-stable-tc-scf' into dev-stable-tc-scf
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2023-06-02 20:28:12 +02:00
Abdallah Ammar
86b4845412 IO TC normal ordering added 2023-05-26 08:10:18 +02:00
eginer
4d9cdf9df1 added new mu(r) jastrow
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2023-05-24 11:06:00 +02:00
eginer
1d5ff0df66 added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00
Abdallah Ammar
367e1a2d5a fixed bug in -s-Gauss List_b3 for molec 2023-05-10 22:37:13 +02:00
Abdallah Ammar
79182e3023 added use_ipp keyword 2023-05-09 15:49:34 +02:00
Abdallah Ammar
402a6e8988 added jast_type 0 2023-05-07 12:44:59 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
AbdAmmar
5eb3b69873 mu(r) added 2023-05-04 01:42:06 +02:00
eginer
bcaca2bab1 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-29 15:48:11 +02:00
eginer
6d7d7ccfb4 set the threshold_cycle to 1e-10 by default 2023-03-29 15:47:59 +02:00
Anthony Scemama
405614c400 Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-28 13:18:22 +02:00
eginer
436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
Anthony Scemama
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
eginer
22fb8c17e2 fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho 2023-03-16 14:00:21 +01:00
Abdallah Ammar
4a23b63a42 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-04 14:33:43 +01:00
Abdallah Ammar
ec082f641b tc_keywords: combined 2023-03-04 02:24:16 +01:00
eginer
274e903d3c added spin density 2023-02-24 21:38:09 +01:00
eginer
4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00